Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-847.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= 849. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00863 SCF Done: E(RM062X) = -1794.87820484 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96928 -25.28739 -25.27521 -19.64771 -14.86465 Alpha occ. eigenvalues -- -14.80431 -14.77364 -14.77129 -14.76405 -10.65568 Alpha occ. eigenvalues -- -10.65127 -10.63790 -10.62929 -10.62775 -10.60861 Alpha occ. eigenvalues -- -10.60809 -10.60127 -10.59997 -10.59780 -10.59302 Alpha occ. eigenvalues -- -10.58494 -10.58112 -10.57893 -10.57761 -10.57480 Alpha occ. eigenvalues -- -10.57296 -10.57167 -10.57132 -10.56661 -10.56523 Alpha occ. eigenvalues -- -10.54141 -8.31548 -6.23518 -6.23297 -6.23112 Alpha occ. eigenvalues -- -1.38328 -1.37670 -1.21563 -1.16451 -1.09065 Alpha occ. eigenvalues -- -1.02608 -1.02248 -0.98854 -0.98537 -0.96048 Alpha occ. eigenvalues -- -0.93027 -0.90628 -0.89906 -0.87233 -0.86606 Alpha occ. eigenvalues -- -0.86414 -0.84371 -0.82320 -0.76614 -0.74426 Alpha occ. eigenvalues -- -0.73110 -0.72726 -0.72458 -0.71413 -0.69311 Alpha occ. eigenvalues -- -0.68638 -0.67086 -0.65563 -0.63893 -0.63028 Alpha occ. eigenvalues -- -0.62429 -0.61774 -0.60702 -0.59644 -0.58133 Alpha occ. eigenvalues -- -0.57700 -0.57283 -0.56740 -0.55625 -0.54714 Alpha occ. eigenvalues -- -0.54121 -0.53758 -0.52856 -0.52388 -0.51413 Alpha occ. eigenvalues -- -0.51099 -0.50831 -0.50454 -0.50146 -0.49372 Alpha occ. eigenvalues -- -0.48468 -0.47546 -0.47182 -0.46880 -0.46122 Alpha occ. eigenvalues -- -0.44954 -0.44649 -0.44001 -0.43401 -0.43157 Alpha occ. eigenvalues -- -0.42968 -0.42845 -0.42222 -0.41933 -0.41331 Alpha occ. eigenvalues -- -0.40053 -0.39711 -0.37368 -0.36510 -0.35772 Alpha occ. eigenvalues -- -0.35486 -0.34267 -0.34139 -0.33295 -0.32600 Alpha occ. eigenvalues -- -0.31986 -0.30544 -0.28013 Alpha virt. eigenvalues -- -0.03330 0.00378 0.01470 0.01869 0.02747 Alpha virt. eigenvalues -- 0.03901 0.04671 0.07978 0.08062 0.08839 Alpha virt. eigenvalues -- 0.12035 0.12576 0.13391 0.14339 0.15125 Alpha virt. eigenvalues -- 0.15656 0.16077 0.16878 0.17566 0.18298 Alpha virt. eigenvalues -- 0.18626 0.18997 0.19053 0.19610 0.20363 Alpha virt. eigenvalues -- 0.20988 0.21033 0.21345 0.22322 0.22833 Alpha virt. eigenvalues -- 0.22998 0.23346 0.24359 0.24594 0.25006 Alpha virt. eigenvalues -- 0.25504 0.25950 0.26262 0.27277 0.28768 Alpha virt. eigenvalues -- 0.29234 0.29400 0.29801 0.30937 0.31423 Alpha virt. eigenvalues -- 0.32824 0.33497 0.33847 0.34471 0.36126 Alpha virt. eigenvalues -- 0.36759 0.37122 0.38245 0.39331 0.40799 Alpha virt. eigenvalues -- 0.41522 0.41974 0.42753 0.44373 0.44578 Alpha virt. eigenvalues -- 0.47568 0.47788 0.48588 0.49563 0.52414 Alpha virt. eigenvalues -- 0.52806 0.54045 0.54165 0.54896 0.55818 Alpha virt. eigenvalues -- 0.55961 0.56188 0.56762 0.57229 0.57996 Alpha virt. eigenvalues -- 0.58264 0.58958 0.59167 0.59331 0.60316 Alpha virt. eigenvalues -- 0.60530 0.61487 0.61869 0.62404 0.62505 Alpha virt. eigenvalues -- 0.62796 0.63159 0.63701 0.63923 0.64430 Alpha virt. eigenvalues -- 0.65480 0.65622 0.66263 0.66519 0.67469 Alpha virt. eigenvalues -- 0.67906 0.69272 0.69723 0.70218 0.70302 Alpha virt. eigenvalues -- 0.70499 0.70809 0.71157 0.71554 0.72484 Alpha virt. eigenvalues -- 0.73152 0.74624 0.75351 0.76225 0.77012 Alpha virt. eigenvalues -- 0.77462 0.77985 0.78853 0.79679 0.80463 Alpha virt. eigenvalues -- 0.81087 0.81853 0.82660 0.82993 0.83237 Alpha virt. eigenvalues -- 0.83463 0.84016 0.84194 0.84999 0.85539 Alpha virt. eigenvalues -- 0.86398 0.87001 0.87406 0.87866 0.88172 Alpha virt. eigenvalues -- 0.88749 0.88984 0.89354 0.90176 0.90753 Alpha virt. eigenvalues -- 0.91315 0.91496 0.92364 0.92503 0.92786 Alpha virt. eigenvalues -- 0.93425 0.93810 0.94857 0.95060 0.95372 Alpha virt. eigenvalues -- 0.96537 0.97819 0.98043 0.99176 0.99781 Alpha virt. eigenvalues -- 0.99988 1.00863 1.02024 1.02546 1.03327 Alpha virt. eigenvalues -- 1.03824 1.04274 1.04921 1.05902 1.06584 Alpha virt. eigenvalues -- 1.07950 1.08600 1.09126 1.10988 1.12680 Alpha virt. eigenvalues -- 1.14238 1.15330 1.16479 1.17205 1.18467 Alpha virt. eigenvalues -- 1.19061 1.19797 1.20731 1.21103 1.21742 Alpha virt. eigenvalues -- 1.23006 1.24002 1.25424 1.26988 1.27283 Alpha virt. eigenvalues -- 1.27846 1.28667 1.28998 1.29977 1.31397 Alpha virt. eigenvalues -- 1.31946 1.32692 1.34291 1.35449 1.36628 Alpha virt. eigenvalues -- 1.36995 1.37791 1.39030 1.39697 1.41070 Alpha virt. eigenvalues -- 1.41604 1.42021 1.42221 1.42976 1.43325 Alpha virt. eigenvalues -- 1.43638 1.43764 1.44251 1.44975 1.45763 Alpha virt. eigenvalues -- 1.47886 1.48237 1.48723 1.49192 1.49331 Alpha virt. eigenvalues -- 1.50176 1.51627 1.52523 1.54006 1.54463 Alpha virt. eigenvalues -- 1.55721 1.56757 1.57191 1.57812 1.58756 Alpha virt. eigenvalues -- 1.60951 1.63315 1.65755 1.65799 1.67063 Alpha virt. eigenvalues -- 1.68139 1.70217 1.71413 1.72304 1.74099 Alpha virt. eigenvalues -- 1.76166 1.76893 1.78654 1.78973 1.79878 Alpha virt. eigenvalues -- 1.80736 1.80823 1.81953 1.82468 1.83756 Alpha virt. eigenvalues -- 1.84396 1.84830 1.85511 1.85823 1.86138 Alpha virt. eigenvalues -- 1.87347 1.87554 1.89015 1.89739 1.90421 Alpha virt. eigenvalues -- 1.91010 1.91511 1.92850 1.94432 1.95836 Alpha virt. eigenvalues -- 1.96055 1.96932 1.96996 1.97458 1.97611 Alpha virt. eigenvalues -- 1.98203 1.98382 1.99806 2.00210 2.01025 Alpha virt. eigenvalues -- 2.01192 2.01497 2.02713 2.03124 2.04166 Alpha virt. eigenvalues -- 2.04941 2.05399 2.05740 2.07903 2.08972 Alpha virt. eigenvalues -- 2.09361 2.09786 2.10375 2.10884 2.11650 Alpha virt. eigenvalues -- 2.12970 2.13525 2.14095 2.14394 2.15608 Alpha virt. eigenvalues -- 2.16385 2.16714 2.18836 2.19568 2.20058 Alpha virt. eigenvalues -- 2.21907 2.22302 2.24574 2.25073 2.26100 Alpha virt. eigenvalues -- 2.27064 2.27954 2.28187 2.28943 2.29507 Alpha virt. eigenvalues -- 2.30458 2.30613 2.31172 2.32126 2.32231 Alpha virt. eigenvalues -- 2.33113 2.34424 2.34484 2.36105 2.36390 Alpha virt. eigenvalues -- 2.38201 2.38548 2.38681 2.40308 2.40769 Alpha virt. eigenvalues -- 2.41923 2.42250 2.42844 2.43675 2.44306 Alpha virt. eigenvalues -- 2.44841 2.46570 2.47494 2.48111 2.49061 Alpha virt. eigenvalues -- 2.50118 2.51041 2.51698 2.52035 2.53192 Alpha virt. eigenvalues -- 2.53696 2.55063 2.55835 2.55903 2.57427 Alpha virt. eigenvalues -- 2.58735 2.59443 2.59909 2.60339 2.60576 Alpha virt. eigenvalues -- 2.60903 2.61424 2.62194 2.63587 2.64323 Alpha virt. eigenvalues -- 2.64800 2.66369 2.66784 2.67602 2.67958 Alpha virt. eigenvalues -- 2.68531 2.70238 2.70856 2.70940 2.71506 Alpha virt. eigenvalues -- 2.73876 2.74740 2.76412 2.76991 2.78130 Alpha virt. eigenvalues -- 2.78379 2.79680 2.81022 2.81725 2.84313 Alpha virt. eigenvalues -- 2.84742 2.85929 2.86183 2.87812 2.89623 Alpha virt. eigenvalues -- 2.90414 2.92196 2.92506 2.94224 2.96342 Alpha virt. eigenvalues -- 2.98424 2.98993 3.02651 3.05601 3.05763 Alpha virt. eigenvalues -- 3.06300 3.08329 3.10711 3.11629 3.13327 Alpha virt. eigenvalues -- 3.16093 3.18163 3.19721 3.20122 3.20164 Alpha virt. eigenvalues -- 3.22309 3.24021 3.26375 3.29480 3.30437 Alpha virt. eigenvalues -- 3.35251 3.35690 3.37377 3.39266 3.45114 Alpha virt. eigenvalues -- 3.45488 3.46133 3.47033 3.49768 3.51025 Alpha virt. eigenvalues -- 3.51699 3.55659 3.57444 3.77508 3.81962 Alpha virt. eigenvalues -- 3.82795 4.00917 4.04238 4.06933 4.09877 Alpha virt. eigenvalues -- 4.10223 4.11679 4.15155 4.16701 4.17090 Alpha virt. eigenvalues -- 4.18617 4.20179 4.24914 4.29531 4.33611 Alpha virt. eigenvalues -- 4.37851 4.38283 4.43032 4.43654 4.45140 Alpha virt. eigenvalues -- 4.45784 4.50164 4.53576 4.61842 4.64879 Alpha virt. eigenvalues -- 4.65267 4.77506 4.87839 4.91646 5.33524 Alpha virt. eigenvalues -- 5.75792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.331901 -0.000085 -0.000000 0.000074 0.000113 -0.089079 2 F -0.000085 9.119786 -0.000001 0.000016 -0.001606 -0.000001 3 F -0.000000 -0.000001 9.092424 0.000000 -0.000000 -0.000000 4 O 0.000074 0.000016 0.000000 8.247610 -0.004342 0.002851 5 N 0.000113 -0.001606 -0.000000 -0.004342 6.801731 0.000012 6 N -0.089079 -0.000001 -0.000000 0.002851 0.000012 6.892246 7 N -0.000002 -0.000007 -0.000000 -0.013080 0.260735 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083740 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003905 0.001172 0.000000 0.227637 -0.044458 -0.003452 11 C -0.062197 -0.005269 -0.000000 -0.066881 0.003868 -0.065687 12 C 0.003582 -0.001143 -0.000000 -0.049116 0.232995 -0.003471 13 C -0.000246 -0.061051 0.000033 -0.061487 -0.015585 0.000020 14 C 0.003401 0.000087 -0.000000 -0.003633 -0.000094 -0.006452 15 C 0.315871 -0.000028 0.000000 -0.002891 0.000467 0.457232 16 C -0.000062 0.268618 0.003207 0.003066 0.000579 -0.000001 17 C 0.000004 0.002868 0.003126 -0.007347 0.000290 0.000003 18 C -0.084438 -0.000000 0.000000 0.000312 -0.000005 0.437400 19 C -0.000001 -0.039724 -0.039416 -0.000047 0.000041 0.000000 20 C -0.000000 -0.000012 -0.042463 0.000906 0.000016 0.000000 21 C -0.000003 0.000785 0.000000 -0.000178 0.381848 -0.000000 22 C 0.323093 0.000000 0.000000 -0.000013 -0.000001 -0.117801 23 C -0.000000 0.002395 0.287137 -0.000016 0.000018 0.000000 24 C 0.003782 0.000000 -0.000000 0.000021 -0.000000 -0.070973 25 C 0.000000 -0.000002 0.000000 0.000164 -0.119825 -0.000000 26 C 0.000231 0.000000 0.000000 0.000000 0.000000 0.004838 27 C 0.000107 -0.000000 0.000000 -0.000099 0.000000 -0.008929 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000756 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001005 0.010236 0.000000 0.003171 0.000007 0.003818 33 H -0.002177 0.000200 0.000000 -0.000501 -0.037191 0.001628 34 H 0.002080 0.008655 0.000000 0.003555 -0.032929 0.000211 35 H 0.000222 -0.000001 -0.000000 0.006735 -0.000002 0.007480 36 H -0.000160 0.000005 0.000000 -0.000447 -0.000001 0.000284 37 H 0.000812 0.000000 0.000000 0.000225 0.000001 -0.000330 38 H 0.000006 0.000002 0.000000 0.293329 -0.006356 -0.000007 39 H -0.000000 -0.000020 -0.000021 0.016775 0.000033 -0.000000 40 H 0.000000 -0.000777 -0.001739 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001124 0.000003 -0.000001 0.000000 42 H -0.000000 0.001756 -0.000000 -0.000000 -0.043535 -0.000000 43 H -0.029236 0.000000 -0.000000 -0.000000 0.000000 0.003906 44 H 0.000000 -0.000000 0.000000 0.000003 0.004970 0.000000 45 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000013 46 H 0.000100 -0.000000 -0.000000 0.000424 -0.000000 0.014271 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 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003905 -0.062197 0.003582 2 F -0.000007 0.000027 0.000000 0.001172 -0.005269 -0.001143 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013080 -0.000009 -0.000000 0.227637 -0.066881 -0.049116 5 N 0.260735 -0.083740 0.000000 -0.044458 0.003868 0.232995 6 N 0.000002 0.000000 -0.000000 -0.003452 -0.065687 -0.003471 7 N 6.846610 -0.067909 -0.000000 -0.000239 0.000075 -0.058952 8 N -0.067909 6.755155 0.000000 -0.000122 0.000000 0.005351 9 N -0.000000 0.000000 6.709086 -0.000000 0.000000 0.000000 10 C -0.000239 -0.000122 -0.000000 4.935914 0.355122 0.340224 11 C 0.000075 0.000000 0.000000 0.355122 5.125171 -0.054565 12 C -0.058952 0.005351 0.000000 0.340224 -0.054565 5.028850 13 C -0.001000 -0.000778 -0.000000 0.284075 -0.070981 -0.071503 14 C -0.000001 0.000000 -0.000000 -0.045566 0.358064 0.005438 15 C -0.000019 0.000000 0.000000 -0.044551 0.319487 -0.008575 16 C 0.000077 -0.000324 0.000000 -0.047643 0.001062 -0.005333 17 C 0.000786 -0.000118 -0.000000 -0.042109 -0.004206 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-0.000000 -0.000000 0.000000 0.000166 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000092 -0.000000 -0.000000 0.000000 0.000000 43 H 0.469917 -0.000000 0.001570 -0.000008 -0.000000 0.000000 44 H -0.000000 0.499358 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001570 -0.000000 0.542979 -0.000127 -0.004018 0.000015 46 H -0.000008 -0.000000 -0.000127 0.519718 0.000014 -0.003947 47 H -0.000000 -0.000000 -0.004018 0.000014 0.520203 -0.000129 48 H 0.000000 0.000000 0.000015 -0.003947 -0.000129 0.520931 Mulliken charges: 1 1 S 0.287207 2 F -0.306883 3 F -0.301166 4 O -0.596788 5 N -0.298054 6 N -0.460658 7 N -0.326955 8 N -0.510258 9 N -0.507809 10 C 0.234385 11 C -0.126345 12 C -0.088177 13 C 0.001513 14 C -0.347157 15 C 0.039761 16 C 0.314845 17 C -0.147587 18 C 0.240010 19 C -0.221452 20 C -0.177344 21 C 0.272211 22 C -0.380976 23 C 0.351514 24 C 0.063421 25 C 0.214349 26 C -0.152396 27 C -0.144593 28 C -0.112879 29 C -0.107698 30 C 0.044572 31 C 0.256095 32 H 0.143193 33 H 0.185012 34 H 0.168924 35 H 0.156764 36 H 0.131353 37 H 0.135915 38 H 0.360031 39 H 0.161631 40 H 0.176133 41 H 0.162468 42 H 0.193555 43 H 0.195971 44 H 0.171309 45 H 0.149769 46 H 0.166814 47 H 0.168383 48 H 0.168068 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287207 2 F -0.306883 3 F -0.301166 4 O -0.236757 5 N -0.298054 6 N -0.460658 7 N -0.326955 8 N -0.510258 9 N -0.507809 10 C 0.234385 11 C 0.016849 12 C 0.265758 13 C 0.001513 14 C 0.076875 15 C 0.039761 16 C 0.314845 17 C 0.014044 18 C 0.240010 19 C -0.045320 20 C -0.014876 21 C 0.465766 22 C -0.185005 23 C 0.351514 24 C 0.063421 25 C 0.385658 26 C -0.002628 27 C 0.022221 28 C 0.055504 29 C 0.060370 30 C 0.044572 31 C 0.256095 Electronic spatial extent (au): = 17287.2967 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5530 Y= -3.0078 Z= 4.7565 Tot= 7.2388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.9947 YY= -190.4890 ZZ= -166.8367 XY= -2.6595 XZ= 25.8692 YZ= -6.2687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8879 YY= 11.6178 ZZ= 35.2701 XY= -2.6595 XZ= 25.8692 YZ= -6.2687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -557.6000 YYY= 18.0759 ZZZ= -41.4125 XYY= 11.1791 XXY= -131.2273 XXZ= 213.2382 XZZ= -28.4802 YZZ= 13.6666 YYZ= -37.5319 XYZ= 22.3266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25326.3583 YYYY= -2707.9785 ZZZZ= -1985.1359 XXXY= -408.9788 XXXZ= 1650.4330 YYYX= 444.5809 YYYZ= 34.7115 ZZZX= 79.1335 ZZZY= 124.0432 XXYY= -3833.4685 XXZZ= -3421.8895 YYZZ= -792.9535 XXYZ= 39.6556 YYXZ= 68.0079 ZZXY= 11.8001 N-N= 3.111018892251D+03 E-N=-1.042216857802D+04 KE= 1.782477811947D+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 0.000790256 0.000369970 -0.001062152 2 9 -0.000223469 0.000030247 -0.001184487 3 9 -0.001909876 -0.000208170 -0.000513999 4 8 0.000942203 0.000976311 -0.001166472 5 7 -0.001712576 0.000753662 0.000649327 6 7 0.000796055 0.000288986 -0.001408850 7 7 -0.000825186 0.000995783 0.000367936 8 7 -0.000368552 0.000977026 -0.000914131 9 7 0.000892656 0.000271718 -0.000431413 10 6 -0.000923847 -0.000610502 0.001417620 11 6 -0.000390315 -0.000051225 0.000420545 12 6 0.000364427 -0.001062782 0.000660579 13 6 0.000208964 0.000107317 -0.000357251 14 6 -0.000157043 -0.000009019 0.000329404 15 6 -0.001468206 -0.000538636 0.001884370 16 6 0.000270917 -0.000259275 0.001436947 17 6 0.000510485 0.000021487 0.000134093 18 6 0.000132874 -0.000032185 0.000476564 19 6 -0.000666717 -0.000020264 0.000030837 20 6 -0.000829786 0.000063634 -0.000678263 21 6 0.001711903 -0.003439877 0.002091547 22 6 -0.000013123 -0.000122843 0.000066735 23 6 0.002824239 0.000248651 0.000834251 24 6 -0.000459233 0.000015177 0.000095622 25 6 0.000855006 0.001251059 -0.002361436 26 6 0.000314554 -0.000417784 0.001010307 27 6 0.000217415 0.000040183 -0.000126102 28 6 0.001102541 -0.000044323 0.000531422 29 6 -0.000047160 0.000541766 -0.001720805 30 6 -0.000504034 -0.000149922 0.000262290 31 6 -0.001451239 -0.000391588 0.000558142 32 1 0.000328860 -0.000024791 -0.000351789 33 1 -0.000255304 0.000274896 0.000302959 34 1 0.000161974 0.000243566 -0.000153850 35 1 -0.000150005 -0.000372787 -0.000304603 36 1 0.000118384 -0.000040811 -0.000064023 37 1 -0.000111144 0.000058642 0.000012877 38 1 -0.000406619 -0.000140120 -0.000465859 39 1 -0.000461665 0.000117148 -0.000304096 40 1 0.000049450 -0.000054472 0.000230030 41 1 0.000262216 0.000044394 -0.000206631 42 1 0.000211137 -0.000029844 0.000111444 43 1 -0.000010962 -0.000132509 0.000328786 44 1 0.000057342 0.000109870 -0.000248436 45 1 0.000211379 0.000221510 -0.000206631 46 1 0.000662902 0.000314887 -0.000361619 47 1 -0.000286134 -0.000157914 0.000379281 48 1 -0.000365946 -0.000026245 -0.000031017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439877 RMS 0.000773027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002978931 RMS 0.000493071 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=-3.31167159D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05339952 RMS(Int)= 0.00059651 Iteration 2 RMS(Cart)= 0.00116286 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00078 0.00000 -0.00249 -0.00249 3.30080 R2 3.24584 -0.00065 0.00000 -0.00228 -0.00228 3.24356 R3 2.55841 -0.00120 0.00000 -0.00220 -0.00220 2.55621 R4 2.52650 0.00199 0.00000 0.00343 0.00343 2.52993 R5 2.65348 0.00185 0.00000 0.00411 0.00411 2.65759 R6 1.83928 -0.00000 0.00000 -0.00001 -0.00001 1.83928 R7 2.54789 0.00136 0.00000 0.00218 0.00218 2.55008 R8 2.73803 0.00060 0.00000 0.00157 0.00157 2.73960 R9 2.53983 -0.00173 0.00000 -0.00317 -0.00317 2.53665 R10 2.44409 0.00200 0.00000 0.00306 0.00306 2.44715 R11 2.60690 0.00114 0.00000 0.00248 0.00248 2.60938 R12 2.49906 -0.00064 0.00000 -0.00108 -0.00107 2.49799 R13 2.49270 0.00298 0.00000 0.00497 0.00497 2.49767 R14 2.55913 0.00118 0.00000 0.00242 0.00242 2.56155 R15 2.18721 0.00103 0.00000 0.00079 0.00079 2.18800 R16 2.94120 0.00049 0.00000 0.00179 0.00179 2.94300 R17 2.92426 0.00043 0.00000 0.00155 0.00155 2.92581 R18 2.89462 0.00009 0.00000 0.00030 0.00030 2.89492 R19 2.89248 0.00022 0.00000 0.00074 0.00074 2.89323 R20 2.84689 0.00058 0.00000 0.00181 0.00181 2.84870 R21 2.07105 -0.00043 0.00000 -0.00126 -0.00126 2.06979 R22 2.06569 -0.00015 0.00000 -0.00045 -0.00045 2.06524 R23 2.06027 -0.00028 0.00000 -0.00080 -0.00080 2.05947 R24 2.63178 0.00030 0.00000 0.00064 0.00064 2.63242 R25 2.63662 0.00051 0.00000 0.00112 0.00112 2.63774 R26 2.06042 -0.00004 0.00000 -0.00010 -0.00010 2.06031 R27 2.06456 -0.00008 0.00000 -0.00022 -0.00022 2.06434 R28 2.06381 -0.00009 0.00000 -0.00025 -0.00025 2.06356 R29 2.61442 0.00012 0.00000 0.00024 0.00024 2.61465 R30 2.62935 0.00020 0.00000 0.00045 0.00045 2.62980 R31 2.04808 -0.00007 0.00000 -0.00020 -0.00020 2.04788 R32 2.58513 0.00003 0.00000 -0.00004 -0.00004 2.58509 R33 2.78691 0.00032 0.00000 0.00091 0.00091 2.78782 R34 2.62094 0.00010 0.00000 0.00020 0.00020 2.62114 R35 2.04561 0.00015 0.00000 0.00041 0.00041 2.04601 R36 2.61853 0.00014 0.00000 0.00029 0.00029 2.61882 R37 2.04685 0.00011 0.00000 0.00032 0.00032 2.04717 R38 2.04324 0.00003 0.00000 0.00009 0.00009 2.04333 R39 2.04011 0.00025 0.00000 0.00068 0.00068 2.04079 R40 2.64547 0.00088 0.00000 0.00195 0.00195 2.64742 R41 2.64551 0.00112 0.00000 0.00246 0.00246 2.64797 R42 2.04121 0.00025 0.00000 0.00069 0.00069 2.04190 R43 2.61856 -0.00010 0.00000 -0.00019 -0.00019 2.61837 R44 2.05061 -0.00027 0.00000 -0.00077 -0.00077 2.04984 R45 2.62062 -0.00028 0.00000 -0.00060 -0.00060 2.62003 R46 2.04858 -0.00036 0.00000 -0.00101 -0.00101 2.04756 R47 2.64437 0.00080 0.00000 0.00176 0.00176 2.64613 R48 2.04897 -0.00003 0.00000 -0.00009 -0.00009 2.04888 R49 2.64291 0.00051 0.00000 0.00111 0.00111 2.64402 R50 2.04915 0.00001 0.00000 0.00002 0.00002 2.04916 R51 2.71888 -0.00057 0.00000 -0.00144 -0.00144 2.71745 A1 1.55772 0.00084 0.00000 0.00250 0.00251 1.56022 A2 1.87792 0.00023 0.00000 0.00142 0.00142 1.87934 A3 2.09579 0.00016 0.00000 0.00111 0.00110 2.09690 A4 1.91088 0.00046 0.00000 0.00149 0.00149 1.91236 A5 2.26779 -0.00062 0.00000 -0.00200 -0.00200 2.26579 A6 1.95325 -0.00051 0.00000 -0.00097 -0.00096 1.95229 A7 1.79079 0.00126 0.00000 0.00427 0.00427 1.79506 A8 1.78947 0.00102 0.00000 0.00572 0.00572 1.79519 A9 1.87080 0.00042 0.00000 0.00426 0.00426 1.87506 A10 1.90134 0.00014 0.00000 0.00210 0.00210 1.90344 A11 1.93087 -0.00039 0.00000 -0.00328 -0.00328 1.92760 A12 1.92184 -0.00034 0.00000 -0.00146 -0.00146 1.92038 A13 1.90810 -0.00003 0.00000 -0.00127 -0.00127 1.90683 A14 1.93002 0.00020 0.00000 -0.00024 -0.00024 1.92978 A15 1.93651 0.00019 0.00000 0.00317 0.00315 1.93966 A16 1.94559 0.00013 0.00000 0.00394 0.00392 1.94952 A17 1.85823 -0.00006 0.00000 -0.00198 -0.00198 1.85626 A18 1.91795 0.00008 0.00000 0.00291 0.00289 1.92084 A19 1.91905 -0.00031 0.00000 -0.00617 -0.00617 1.91288 A20 1.88491 -0.00006 0.00000 -0.00238 -0.00238 1.88253 A21 1.92958 -0.00007 0.00000 -0.00017 -0.00017 1.92941 A22 1.90141 -0.00027 0.00000 -0.00260 -0.00260 1.89881 A23 1.87968 0.00001 0.00000 -0.00062 -0.00062 1.87906 A24 1.88807 0.00041 0.00000 0.00389 0.00389 1.89196 A25 1.95202 0.00004 0.00000 0.00074 0.00074 1.95276 A26 1.91265 -0.00014 0.00000 -0.00141 -0.00141 1.91124 A27 2.13616 -0.00043 0.00000 -0.00175 -0.00175 2.13440 A28 2.11230 0.00036 0.00000 0.00139 0.00139 2.11369 A29 2.03472 0.00007 0.00000 0.00036 0.00036 2.03508 A30 1.90913 0.00074 0.00000 0.00524 0.00524 1.91438 A31 1.92950 0.00003 0.00000 -0.00016 -0.00016 1.92933 A32 1.92059 -0.00018 0.00000 -0.00139 -0.00139 1.91919 A33 1.90605 -0.00035 0.00000 -0.00174 -0.00174 1.90431 A34 1.90046 -0.00020 0.00000 -0.00052 -0.00052 1.89994 A35 1.89779 -0.00005 0.00000 -0.00150 -0.00150 1.89629 A36 1.98893 -0.00041 0.00000 -0.00117 -0.00117 1.98776 A37 2.11624 -0.00021 0.00000 -0.00105 -0.00106 2.11518 A38 2.17800 0.00062 0.00000 0.00226 0.00225 2.18025 A39 2.07505 -0.00013 0.00000 -0.00055 -0.00055 2.07450 A40 2.04774 0.00013 0.00000 0.00050 0.00050 2.04824 A41 2.16037 0.00001 0.00000 0.00006 0.00006 2.16043 A42 2.12715 -0.00001 0.00000 0.00010 0.00009 2.12725 A43 2.05639 0.00056 0.00000 0.00343 0.00342 2.05981 A44 2.09960 -0.00055 0.00000 -0.00349 -0.00349 2.09611 A45 2.00221 0.00010 0.00000 0.00049 0.00049 2.00269 A46 2.07172 0.00100 0.00000 0.00396 0.00395 2.07567 A47 2.20921 -0.00110 0.00000 -0.00440 -0.00440 2.20480 A48 2.04411 -0.00028 0.00000 -0.00130 -0.00130 2.04281 A49 2.11577 -0.00005 0.00000 -0.00057 -0.00057 2.11520 A50 2.12331 0.00034 0.00000 0.00187 0.00187 2.12518 A51 2.06947 -0.00036 0.00000 -0.00156 -0.00155 2.06791 A52 2.12704 -0.00014 0.00000 -0.00123 -0.00123 2.12582 A53 2.08667 0.00050 0.00000 0.00278 0.00278 2.08946 A54 1.92845 -0.00111 0.00000 -0.00458 -0.00459 1.92386 A55 2.13792 0.00038 0.00000 0.00119 0.00119 2.13911 A56 2.21681 0.00073 0.00000 0.00339 0.00339 2.22020 A57 1.92264 -0.00002 0.00000 -0.00083 -0.00083 1.92180 A58 2.11267 -0.00024 0.00000 -0.00114 -0.00113 2.11153 A59 2.24783 0.00026 0.00000 0.00196 0.00197 2.24980 A60 2.06835 -0.00021 0.00000 -0.00083 -0.00083 2.06752 A61 2.08429 -0.00037 0.00000 -0.00150 -0.00150 2.08279 A62 2.13055 0.00058 0.00000 0.00233 0.00233 2.13288 A63 2.12205 -0.00099 0.00000 -0.00402 -0.00402 2.11804 A64 2.08069 0.00096 0.00000 0.00377 0.00377 2.08446 A65 2.08044 0.00004 0.00000 0.00025 0.00024 2.08069 A66 2.00495 -0.00163 0.00000 -0.00679 -0.00679 1.99816 A67 2.12364 0.00068 0.00000 0.00258 0.00258 2.12622 A68 2.15458 0.00094 0.00000 0.00421 0.00421 2.15879 A69 2.10633 -0.00012 0.00000 -0.00041 -0.00041 2.10592 A70 2.09739 0.00029 0.00000 0.00165 0.00165 2.09904 A71 2.07937 -0.00017 0.00000 -0.00122 -0.00122 2.07815 A72 2.10296 0.00032 0.00000 0.00150 0.00150 2.10446 A73 2.07132 0.00059 0.00000 0.00390 0.00390 2.07522 A74 2.10891 -0.00091 0.00000 -0.00541 -0.00541 2.10350 A75 2.08902 -0.00042 0.00000 -0.00176 -0.00176 2.08726 A76 2.10603 -0.00030 0.00000 -0.00231 -0.00231 2.10372 A77 2.08812 0.00072 0.00000 0.00408 0.00408 2.09219 A78 2.09179 -0.00077 0.00000 -0.00346 -0.00346 2.08833 A79 2.10437 0.00001 0.00000 -0.00062 -0.00062 2.10375 A80 2.08703 0.00076 0.00000 0.00408 0.00408 2.09111 A81 2.09580 0.00096 0.00000 0.00389 0.00389 2.09969 A82 2.09188 -0.00029 0.00000 -0.00121 -0.00121 2.09067 A83 2.09550 -0.00066 0.00000 -0.00268 -0.00268 2.09282 A84 3.14033 0.00003 0.00000 0.00159 0.00159 3.14192 A85 3.14113 0.00001 0.00000 0.00082 0.00082 3.14195 D1 0.00683 -0.00006 0.00000 -0.00219 -0.00219 0.00464 D2 -3.12781 -0.00015 0.00000 -0.00961 -0.00960 -3.13741 D3 -0.00736 0.00007 0.00000 0.00355 0.00355 -0.00381 D4 3.12446 0.00007 0.00000 0.00340 0.00340 3.12786 D5 -2.86137 -0.00033 0.00000 -0.02268 -0.02269 -2.88406 D6 -0.78226 -0.00043 0.00000 -0.02086 -0.02086 -0.80312 D7 1.34280 -0.00033 0.00000 -0.02187 -0.02187 1.32093 D8 3.02981 -0.00006 0.00000 -0.00037 -0.00038 3.02943 D9 0.01617 -0.00007 0.00000 -0.00459 -0.00461 0.01156 D10 -1.02410 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0.00023 0.00024 -0.00713 D29 3.14015 0.00001 0.00000 0.00056 0.00056 3.14071 D30 -0.89314 -0.00016 0.00000 -0.04361 -0.04361 -0.93675 D31 1.25064 0.00017 0.00000 -0.03479 -0.03479 1.21585 D32 -2.98092 0.00013 0.00000 -0.03672 -0.03672 -3.01763 D33 -2.95899 -0.00039 0.00000 -0.04781 -0.04782 -3.00681 D34 -0.81522 -0.00005 0.00000 -0.03900 -0.03899 -0.85421 D35 1.23641 -0.00009 0.00000 -0.04092 -0.04092 1.19549 D36 1.20048 -0.00040 0.00000 -0.04576 -0.04577 1.15472 D37 -2.93893 -0.00007 0.00000 -0.03695 -0.03694 -2.97587 D38 -0.88729 -0.00011 0.00000 -0.03887 -0.03887 -0.92617 D39 1.29117 -0.00028 0.00000 -0.01091 -0.01091 1.28026 D40 -0.78948 -0.00016 0.00000 -0.01003 -0.01003 -0.79951 D41 -2.89751 -0.00028 0.00000 -0.01131 -0.01131 -2.90883 D42 -2.94503 0.00012 0.00000 -0.00535 -0.00535 -2.95038 D43 1.25750 0.00023 0.00000 -0.00447 -0.00447 1.25303 D44 -0.85053 0.00011 0.00000 -0.00575 -0.00575 -0.85629 D45 -0.83441 -0.00002 0.00000 -0.00806 -0.00806 -0.84247 D46 -2.91507 0.00010 0.00000 -0.00717 -0.00717 -2.92224 D47 1.26009 -0.00002 0.00000 -0.00846 -0.00846 1.25163 D48 -3.02744 -0.00010 0.00000 -0.04583 -0.04583 -3.07327 D49 0.12011 -0.00012 0.00000 -0.04672 -0.04672 0.07340 D50 1.19943 -0.00036 0.00000 -0.04832 -0.04832 1.15111 D51 -1.93620 -0.00038 0.00000 -0.04920 -0.04921 -1.98541 D52 -0.91933 -0.00005 0.00000 -0.04552 -0.04552 -0.96485 D53 2.22822 -0.00006 0.00000 -0.04640 -0.04640 2.18182 D54 1.11132 0.00016 0.00000 0.00663 0.00663 1.11795 D55 -0.98818 0.00010 0.00000 0.00553 0.00553 -0.98265 D56 -3.08478 0.00026 0.00000 0.00839 0.00839 -3.07639 D57 -1.04835 -0.00019 0.00000 -0.00263 -0.00263 -1.05099 D58 3.13533 -0.00026 0.00000 -0.00373 -0.00373 3.13160 D59 1.03873 -0.00009 0.00000 -0.00087 -0.00087 1.03786 D60 -3.12084 0.00002 0.00000 0.00228 0.00228 -3.11856 D61 1.06284 -0.00004 0.00000 0.00118 0.00118 1.06403 D62 -1.03376 0.00012 0.00000 0.00405 0.00405 -1.02971 D63 1.86394 -0.00008 0.00000 0.00254 0.00254 1.86648 D64 -1.26991 -0.00018 0.00000 -0.00570 -0.00571 -1.27563 D65 -2.26488 0.00032 0.00000 0.01139 0.01140 -2.25348 D66 0.88445 0.00021 0.00000 0.00315 0.00315 0.88760 D67 -0.17151 -0.00004 0.00000 0.00417 0.00417 -0.16734 D68 2.97782 -0.00015 0.00000 -0.00407 -0.00407 2.97374 D69 0.01006 -0.00008 0.00000 -0.00380 -0.00379 0.00627 D70 -3.13897 -0.00003 0.00000 -0.00144 -0.00144 -3.14041 D71 -3.13724 -0.00007 0.00000 -0.00295 -0.00295 -3.14019 D72 -0.00309 -0.00002 0.00000 -0.00059 -0.00059 -0.00368 D73 3.13624 0.00003 0.00000 0.00161 0.00161 3.13786 D74 0.00470 -0.00005 0.00000 -0.00224 -0.00224 0.00246 D75 0.00028 0.00002 0.00000 0.00079 0.00079 0.00106 D76 -3.13127 -0.00006 0.00000 -0.00306 -0.00307 -3.13434 D77 3.13748 0.00006 0.00000 0.00280 0.00280 3.14028 D78 -0.00179 0.00004 0.00000 0.00164 0.00164 -0.00014 D79 0.00322 0.00001 0.00000 0.00048 0.00048 0.00371 D80 -3.13605 -0.00001 0.00000 -0.00067 -0.00067 -3.13672 D81 0.00218 -0.00002 0.00000 -0.00089 -0.00089 0.00129 D82 -3.14034 -0.00002 0.00000 -0.00071 -0.00070 -3.14104 D83 3.13348 0.00007 0.00000 0.00309 0.00309 3.13657 D84 -0.00904 0.00007 0.00000 0.00328 0.00327 -0.00577 D85 0.00682 -0.00007 0.00000 -0.00433 -0.00433 0.00248 D86 -3.12403 -0.00007 0.00000 -0.00415 -0.00414 -3.12817 D87 3.13692 0.00002 0.00000 0.00094 0.00093 3.13786 D88 0.00607 0.00001 0.00000 0.00113 0.00112 0.00720 D89 -2.95249 0.00004 0.00000 0.00270 0.00270 -2.94979 D90 0.19008 0.00004 0.00000 0.00273 0.00273 0.19281 D91 0.20101 -0.00004 0.00000 -0.00274 -0.00274 0.19826 D92 -2.93962 -0.00004 0.00000 -0.00271 -0.00271 -2.94233 D93 3.14007 0.00002 0.00000 0.00103 0.00103 3.14109 D94 -0.00053 -0.00001 0.00000 -0.00057 -0.00056 -0.00110 D95 -0.00386 0.00005 0.00000 0.00219 0.00219 -0.00167 D96 3.13873 0.00001 0.00000 0.00059 0.00059 3.13932 D97 3.14054 -0.00002 0.00000 -0.00084 -0.00084 3.13970 D98 -0.00206 0.00002 0.00000 0.00077 0.00077 -0.00129 D99 -0.00015 -0.00002 0.00000 -0.00101 -0.00101 -0.00116 D100 3.14044 0.00001 0.00000 0.00059 0.00059 3.14103 D101 -3.13107 -0.00002 0.00000 -0.00103 -0.00103 -3.13210 D102 0.02627 -0.00006 0.00000 -0.00288 -0.00288 0.02339 D103 0.00955 -0.00002 0.00000 -0.00106 -0.00106 0.00849 D104 -3.11629 -0.00006 0.00000 -0.00291 -0.00291 -3.11921 D105 3.13247 0.00003 0.00000 0.00137 0.00137 3.13384 D106 -0.00752 0.00005 0.00000 0.00234 0.00234 -0.00518 D107 -0.00817 0.00003 0.00000 0.00140 0.00140 -0.00677 D108 3.13502 0.00005 0.00000 0.00237 0.00238 3.13740 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13875 -0.00002 0.00000 -0.00060 -0.00060 -3.13936 D111 3.12156 0.00004 0.00000 0.00186 0.00186 3.12342 D112 -0.01275 0.00003 0.00000 0.00126 0.00126 -0.01149 D113 0.00174 -0.00001 0.00000 -0.00068 -0.00068 0.00105 D114 -3.13878 0.00000 0.00000 0.00016 0.00016 -3.13862 D115 -3.14149 -0.00004 0.00000 -0.00167 -0.00167 3.14002 D116 0.00118 -0.00002 0.00000 -0.00082 -0.00082 0.00035 D117 -0.00212 0.00002 0.00000 0.00073 0.00073 -0.00139 D118 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D119 3.13226 0.00003 0.00000 0.00130 0.00130 3.13356 D120 -0.00568 0.00001 0.00000 0.00057 0.00057 -0.00511 D121 0.00347 -0.00001 0.00000 -0.00039 -0.00039 0.00308 D122 3.14140 0.00001 0.00000 0.00035 0.00035 -3.14144 D123 -3.13919 -0.00003 0.00000 -0.00123 -0.00123 -3.14042 D124 -0.00126 -0.00001 0.00000 -0.00049 -0.00049 -0.00175 Item Value Threshold Converged? Maximum Force 0.002979 0.000002 NO RMS Force 0.000493 0.000001 NO Maximum Displacement 0.262402 0.000006 NO RMS Displacement 0.053421 0.000004 NO Predicted change in Energy=-1.709471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762760 -1.545161 2.631615 2 9 0 -3.555596 -0.992592 1.726455 3 9 0 -6.923094 -1.011758 -1.522287 4 8 0 -0.780470 0.308795 -1.206928 5 7 0 -2.202865 2.014122 0.787180 6 7 0 1.564467 -1.038193 0.252475 7 7 0 -1.967655 2.757060 -0.314507 8 7 0 -3.818705 3.484722 0.741060 9 7 0 8.678963 0.781458 -1.759469 10 6 0 -1.507010 -0.175646 -0.104548 11 6 0 -0.871494 -1.535011 0.312154 12 6 0 -1.397298 0.839857 1.059011 13 6 0 -2.973440 -0.399696 -0.486882 14 6 0 -0.793646 -2.495701 -0.877411 15 6 0 0.496890 -1.348565 0.916489 16 6 0 -3.931571 -0.800945 0.441279 17 6 0 -3.413099 -0.214206 -1.798614 18 6 0 2.668579 -0.931657 1.074826 19 6 0 -5.262825 -1.013478 0.129858 20 6 0 -4.740266 -0.417358 -2.164664 21 6 0 -3.315485 2.453143 1.396450 22 6 0 2.421666 -1.171056 2.398858 23 6 0 -5.641594 -0.813559 -1.189409 24 6 0 3.970184 -0.574703 0.479192 25 6 0 -2.962031 3.627898 -0.299625 26 6 0 5.159299 -0.672884 1.213383 27 6 0 4.020596 -0.126871 -0.847604 28 6 0 6.372700 -0.323146 0.643143 29 6 0 5.229858 0.223642 -1.428201 30 6 0 6.409556 0.127698 -0.682052 31 6 0 7.666805 0.489985 -1.278665 32 1 0 -1.524625 -1.957310 1.083341 33 1 0 -0.351956 1.144250 1.153835 34 1 0 -1.739665 0.415164 2.002483 35 1 0 -0.125324 -2.087549 -1.635991 36 1 0 -1.783286 -2.644491 -1.315377 37 1 0 -0.407399 -3.463359 -0.550465 38 1 0 -1.010251 1.247444 -1.322938 39 1 0 -2.685236 0.091313 -2.541083 40 1 0 -5.973516 -1.321086 0.886523 41 1 0 -5.079945 -0.273486 -3.183238 42 1 0 -3.704407 1.997581 2.296659 43 1 0 3.106814 -1.139627 3.233039 44 1 0 -3.064472 4.388786 -1.059949 45 1 0 5.142586 -1.037228 2.234955 46 1 0 3.098339 -0.056625 -1.411990 47 1 0 7.291992 -0.401891 1.212556 48 1 0 5.267769 0.572737 -2.454143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446666 0.000000 3 F 8.752815 4.679181 0.000000 4 O 4.533555 4.242601 6.290877 0.000000 5 N 4.986519 3.428185 6.063840 2.984596 0.000000 6 N 2.561261 5.328203 8.671169 3.072940 4.878046 7 N 5.885907 4.554884 6.341853 2.863534 1.349442 8 N 7.061426 4.592012 5.914246 4.807498 2.185345 9 N 9.346713 12.844585 15.706561 9.487338 11.243623 10 C 3.809727 2.866475 5.660656 1.406337 2.464646 11 C 2.837391 3.082023 6.345142 2.390714 3.820280 12 C 3.581515 2.908883 6.373853 2.407692 1.449734 13 C 4.999630 2.364168 4.128734 2.414445 2.836113 14 C 3.954641 4.082624 6.339407 2.823819 5.009518 15 C 1.746709 4.147940 7.817751 2.981172 4.314286 16 C 5.233371 1.352687 3.584584 3.725258 3.321547 17 C 6.231867 3.612797 3.610057 2.748519 3.621663 18 C 2.536163 6.258489 9.937384 4.317530 5.700116 19 C 6.545926 2.337561 2.342238 4.860752 4.354514 20 C 7.386441 4.107937 2.351743 4.138181 4.589540 21 C 5.843299 3.469820 5.791322 4.219254 1.342338 22 C 1.716420 6.017610 10.135348 5.044335 5.842016 23 C 7.493411 3.589667 1.338780 4.989039 4.871093 24 C 3.982748 7.639873 11.084242 5.117839 6.701000 25 C 7.016179 5.079985 6.221843 4.074168 2.088480 26 C 4.701255 8.735836 12.392858 6.488640 7.848764 27 C 4.972927 8.048226 11.000117 4.834166 6.781433 28 C 6.076082 10.009635 13.488566 7.415522 8.889538 29 C 6.290130 9.413569 12.215944 6.015002 7.959843 30 C 6.757600 10.313109 13.407606 7.211433 8.938179 31 C 8.191334 11.712005 14.669006 8.449522 10.198092 32 H 2.792695 2.338615 6.068512 3.306710 4.039802 33 H 3.264867 3.893237 7.415514 2.540632 2.077733 34 H 3.240496 2.314211 6.428690 3.351371 2.061112 35 H 4.392646 4.926636 6.883308 2.521066 5.197273 36 H 4.823859 3.888778 5.396874 3.120785 5.128301 37 H 3.895431 4.604367 7.029158 3.846982 5.917414 38 H 5.155647 4.560190 6.332886 0.973303 2.542188 39 H 6.428338 4.488235 4.496014 2.335680 3.873914 40 H 6.962253 2.580646 2.607633 5.831533 5.035007 41 H 8.340675 5.190938 2.588629 4.767634 5.410634 42 H 5.711287 3.047690 5.830988 4.865853 2.129185 43 H 2.453724 6.832212 11.100835 6.076365 6.642368 44 H 7.967878 6.079842 6.653464 4.678097 3.129422 45 H 4.426987 8.713147 12.637174 6.981471 8.084704 46 H 4.901163 7.416246 10.067450 3.901377 6.101401 47 H 6.778766 10.875807 14.488615 8.457164 9.806650 48 H 7.116568 9.888348 12.328671 6.181133 8.270075 6 7 8 9 10 6 N 0.000000 7 N 5.215487 0.000000 8 N 7.047980 2.251688 0.000000 9 N 7.614138 10.924349 13.028891 0.000000 10 C 3.210207 2.976078 4.411041 10.363825 0.000000 11 C 2.486825 4.473940 5.836757 10.043350 1.557368 12 C 3.598559 2.426422 3.599946 10.463187 1.548274 13 C 4.641867 3.317593 4.160651 11.781049 1.531925 14 C 2.993605 5.411715 6.894628 10.062213 2.547324 15 C 1.294977 4.944238 6.481959 8.868149 2.536508 16 C 5.504396 4.133712 4.297621 12.898561 2.562698 17 C 5.446291 3.622196 4.505167 12.133047 2.550396 18 C 1.380824 6.085356 7.854977 6.862413 4.404319 19 C 6.828438 5.027182 4.763702 14.183258 3.855263 20 C 6.780682 4.602975 4.951639 13.478763 3.841411 21 C 6.108358 2.199178 1.321712 12.514836 3.526203 22 C 2.315038 6.485258 7.960326 7.762587 4.763651 23 C 7.352334 5.197365 5.052213 14.420382 4.321879 24 C 2.460426 6.854818 8.787167 5.387335 5.522649 25 C 6.524293 1.321879 1.355513 12.072535 4.077019 26 C 3.738931 8.055584 9.905217 4.831252 6.813506 27 C 2.841347 6.667864 8.776224 4.832902 5.577539 28 C 4.876784 8.942387 10.879990 3.508781 7.916479 29 C 4.225161 7.711207 9.859859 3.509591 6.877272 30 C 5.070259 8.787850 10.858738 2.595850 7.943397 31 C 6.474430 9.944448 12.040128 1.157840 9.272567 32 H 3.328304 4.937159 5.915714 10.940550 2.141429 33 H 3.041083 2.714345 4.203158 9.496129 2.158658 34 H 4.011492 3.302257 3.916093 11.083062 2.200629 35 H 2.742781 5.348901 7.095184 9.260773 2.812427 36 H 4.030608 5.496588 6.777840 11.017850 2.763626 37 H 3.227134 6.417451 7.847348 10.101591 3.495288 38 H 3.786190 2.052437 4.141608 9.710231 1.938150 39 H 5.209580 3.546657 4.855146 11.411935 2.719593 40 H 7.569890 5.841290 5.268791 15.037191 4.716347 41 H 7.519116 5.205783 5.578080 13.872548 4.717390 42 H 6.415267 3.226654 2.155119 13.087359 3.913727 43 H 3.357512 7.315701 8.692375 7.724283 5.775476 44 H 7.252699 2.102670 2.151705 12.304894 4.916555 45 H 4.090619 8.452923 10.148128 5.636400 7.101601 46 H 2.467119 5.897931 8.063638 5.653892 4.788821 47 H 5.842190 9.902119 11.780308 3.486679 8.899910 48 H 4.861617 7.854978 10.062455 3.487461 7.209598 11 12 13 14 15 11 C 0.000000 12 C 2.544457 0.000000 13 C 2.519043 2.531897 0.000000 14 C 1.531029 3.903854 3.049140 0.000000 15 C 1.507468 2.897836 3.861735 2.489876 0.000000 16 C 3.149539 3.081617 1.393018 3.802330 4.487425 17 C 3.558036 3.652468 1.395833 3.593796 4.893523 18 C 3.671216 4.435073 5.878291 4.271355 2.217006 19 C 4.425948 4.386397 2.449159 4.815094 5.822834 20 C 4.727702 4.811247 2.436583 4.642449 6.147231 21 C 4.801475 2.529031 3.435495 6.001764 5.405326 22 C 3.915571 4.519230 6.166819 4.777745 2.435916 23 C 5.052627 5.079688 2.789959 5.140967 6.511684 24 C 4.938819 5.580952 7.012691 5.312691 3.585228 25 C 5.603592 3.473823 4.031961 6.521824 6.181282 26 C 6.158404 6.730615 8.313060 6.567468 4.720460 27 C 5.221153 5.824373 7.008645 5.365555 4.125659 28 C 7.352314 7.867553 9.414519 7.641244 5.970875 29 C 6.583934 7.105289 8.280624 6.631802 5.510933 30 C 7.534370 8.030283 9.399833 7.668541 6.300341 31 C 8.918176 9.367235 10.706693 8.980788 7.720534 32 H 1.095284 2.800170 2.644017 2.160727 2.117766 33 H 2.856009 1.092880 3.456573 4.191694 2.644050 34 H 2.722888 1.089826 2.895365 4.202604 3.048328 35 H 2.158087 4.177399 3.504436 1.090270 2.729176 36 H 2.170522 4.234074 2.672447 1.092401 3.443814 37 H 2.162873 4.699785 3.996829 1.091990 2.728011 38 H 3.230299 2.447368 2.695584 3.775784 3.745099 39 H 3.751739 3.896123 2.131641 3.610894 4.914670 40 H 5.138705 5.063714 3.425734 5.596627 6.470534 41 H 5.614291 5.726962 3.423978 5.350461 7.004616 42 H 4.943972 2.862664 3.745577 6.223892 5.545490 43 H 4.951246 5.378827 7.166226 5.826519 3.495964 44 H 6.463991 4.456944 4.823510 7.251630 7.036107 45 H 6.333571 6.904809 8.583981 6.859506 4.839192 46 H 4.573605 5.207713 6.151424 4.624112 3.722694 47 H 8.290790 8.778911 10.405153 8.609852 6.867114 48 H 7.055888 7.539013 8.528381 6.974393 6.149296 16 17 18 19 20 16 C 0.000000 17 C 2.372804 0.000000 18 C 6.631776 6.764481 0.000000 19 C 1.383615 2.789145 7.987918 0.000000 20 C 2.755370 1.391631 8.102456 2.427603 0.000000 21 C 3.446883 4.163258 6.882539 4.172991 4.790752 22 C 6.658281 7.251124 1.367968 8.014024 8.525670 23 C 2.362939 2.386744 8.613924 1.387047 1.385817 24 C 7.905084 7.735064 1.475253 9.250027 9.104211 25 C 4.593865 4.148757 7.374445 5.198123 4.796309 26 C 9.124497 9.097720 2.507956 10.483830 10.463167 27 C 8.084093 7.494789 2.484224 9.376749 8.864070 28 C 10.317318 10.086422 3.778511 11.667282 11.462577 29 C 9.406195 8.661963 3.762979 10.679626 10.017815 30 C 10.443331 9.891823 4.266587 11.756103 11.261161 31 C 11.796060 11.114427 5.704581 13.092733 12.471715 32 H 2.746419 3.861400 4.316827 3.971661 4.823001 33 H 4.135839 4.464634 3.665961 5.460856 5.719118 34 H 2.953088 4.200575 4.701819 4.237971 5.202097 35 H 4.523043 3.787522 4.060851 5.537668 4.936266 36 H 3.331611 2.965821 5.335352 4.105617 3.798044 37 H 4.526786 4.598816 4.302641 5.480868 5.536921 38 H 3.980260 2.852431 4.902198 5.030583 4.170501 39 H 3.353201 1.083690 6.540995 3.872783 2.150252 40 H 2.153678 3.871806 8.652914 1.082704 3.412825 41 H 3.838502 2.167735 8.865886 3.399652 1.083316 42 H 3.365380 4.663488 7.119569 4.023701 5.177676 43 H 7.579413 8.287533 2.212054 8.927290 9.551624 44 H 5.471641 4.674900 8.107544 5.952550 5.208425 45 H 9.252753 9.494567 2.734548 10.616242 10.835666 46 H 7.308095 6.524808 2.671072 8.555812 7.882916 47 H 11.257108 11.122111 4.655703 12.616248 12.497243 48 H 9.741578 8.741079 4.633855 10.958401 10.061056 21 22 23 24 25 21 C 0.000000 22 C 6.859631 0.000000 23 C 4.771666 8.832872 0.000000 24 C 7.942933 2.537452 9.758461 0.000000 25 C 2.093239 7.700387 5.262919 8.143955 0.000000 26 C 9.034794 3.024593 11.065825 1.400953 9.313533 27 C 8.093846 3.766486 9.692590 1.401243 7.947053 28 C 10.106245 4.405923 12.163142 2.421208 10.180214 29 C 9.272120 4.947475 10.923428 2.421215 8.942577 30 C 10.212947 5.204040 12.098496 2.791486 10.011209 31 C 11.472616 6.617758 13.372385 4.229495 11.125519 32 H 4.770463 4.233437 4.839731 5.698203 5.930707 33 H 3.248779 3.821479 6.107707 4.700089 3.885041 34 H 2.646477 4.471004 5.188737 5.991880 4.137093 35 H 6.323821 4.858716 5.679060 4.851380 6.519134 36 H 5.973902 5.800704 4.272554 6.372355 6.462511 37 H 6.874040 4.685804 5.901397 5.344881 7.541550 38 H 3.763360 5.610611 5.070986 5.601127 3.243944 39 H 4.634611 7.216442 3.374295 7.338954 4.196210 40 H 4.644348 8.531632 2.162695 9.979988 5.913411 41 H 5.614390 9.393592 2.140673 9.767751 5.293542 42 H 1.081283 6.897787 4.879331 8.295732 3.154322 43 H 7.584654 1.079942 9.808110 2.940785 8.487632 44 H 3.137454 8.542417 5.807125 8.745946 1.080526 45 H 9.188294 2.729136 11.317016 2.161287 9.688773 46 H 7.437970 4.027704 8.775472 2.145946 7.179216 47 H 10.986519 5.071391 13.161176 3.406185 11.120741 48 H 9.593500 5.890054 11.069579 3.406582 9.039113 26 27 28 29 30 26 C 0.000000 27 C 2.417114 0.000000 28 C 1.385581 2.791638 0.000000 29 C 2.790466 1.386458 2.428072 0.000000 30 C 2.407643 2.408182 1.400271 1.399154 0.000000 31 C 3.721579 3.723058 2.455450 2.456015 1.438010 32 H 6.807459 6.150490 8.076634 7.529106 8.391370 33 H 5.803400 4.974005 6.901816 6.218607 7.079683 34 H 7.028672 6.449606 8.258534 7.770491 8.584822 35 H 6.168261 4.653436 7.108579 5.836330 6.965772 36 H 7.647309 6.343680 8.703135 7.577803 8.672301 37 H 6.471941 5.552259 7.566728 6.792868 7.706093 38 H 6.941464 5.236803 7.800013 6.324414 7.531143 39 H 8.730220 6.919802 9.610270 7.994043 9.282918 40 H 11.156458 10.213502 12.388873 11.543817 12.565822 41 H 11.150421 9.396623 12.075046 10.469924 11.765437 42 H 9.320415 8.606704 10.472248 9.840860 10.708008 43 H 2.917113 4.302594 4.247377 5.300280 5.276566 44 H 9.920632 8.404430 10.684711 9.288700 10.395042 45 H 1.084729 3.404377 2.134704 3.875065 3.386915 46 H 3.394099 1.083524 3.875055 2.149927 3.395725 47 H 2.149842 3.875813 1.084218 3.408414 2.156083 48 H 3.874801 2.150781 3.408323 1.084371 2.154541 31 32 33 34 35 31 C 0.000000 32 H 9.800546 0.000000 33 H 8.405097 3.316594 0.000000 34 H 9.962591 2.553370 1.782556 0.000000 35 H 8.215146 3.061009 4.275397 4.701933 0.000000 36 H 9.956430 2.508579 4.743445 4.513490 1.778150 37 H 9.019532 2.487106 4.913020 4.830674 1.775046 38 H 8.710167 4.040446 2.564840 3.504734 3.464574 39 H 10.436350 4.322074 4.495030 4.652202 3.481347 40 H 13.929335 4.498461 6.144207 4.710141 6.414974 41 H 12.910845 5.803383 6.570697 6.206723 5.498460 42 H 12.015001 4.675976 3.643233 2.539841 6.705509 43 H 6.618506 5.171077 4.637055 5.236412 5.920534 44 H 11.419667 6.872973 4.773426 5.188764 7.135358 45 H 4.587983 6.828211 6.009798 7.037675 6.621048 46 H 4.602982 5.586687 4.464313 5.940328 3.816651 47 H 2.672472 8.953701 7.798971 9.102879 8.122330 48 H 2.672820 8.065454 6.702645 8.306051 6.068933 36 37 38 39 40 36 H 0.000000 37 H 1.774458 0.000000 38 H 3.967971 4.811632 0.000000 39 H 3.130573 4.667632 2.371939 0.000000 40 H 4.915057 6.134813 6.009415 4.955415 0.000000 41 H 4.469734 6.240150 4.726135 2.506007 4.296381 42 H 6.187595 6.985573 4.574129 5.298708 4.260386 43 H 6.845859 5.662536 6.588266 8.270643 9.380376 44 H 7.153577 8.305166 3.762581 4.561343 6.697307 45 H 7.947066 6.666859 7.465637 9.238991 11.201186 46 H 5.525997 4.963693 4.311500 5.894614 9.443546 47 H 9.684027 8.471213 8.836078 10.671370 13.301313 48 H 7.833564 7.219528 6.414701 7.968038 11.879104 41 42 43 44 45 41 H 0.000000 42 H 6.089263 0.000000 43 H 10.437520 7.557223 0.000000 44 H 5.505203 4.170634 9.331553 0.000000 45 H 11.594838 9.353243 2.269587 10.375637 0.000000 46 H 8.370703 8.015683 4.769618 7.606961 4.294268 47 H 13.130283 11.307234 4.705563 11.634914 2.463514 48 H 10.407827 10.251841 6.320281 9.269965 4.959365 46 47 48 46 H 0.000000 47 H 4.959252 0.000000 48 H 2.487692 4.300239 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865035 0.0619181 0.0599002 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.4059786991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.006827 -0.005789 -0.008071 Rot= 1.000000 0.000762 0.000140 -0.000377 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3495 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3455 2651. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87824347 A.U. after 11 cycles NFock= 11 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 0.000074541 -0.000082875 -0.000285312 2 9 -0.000161436 0.000692182 -0.000264605 3 9 -0.000587133 -0.000114428 -0.000151890 4 8 0.000586704 -0.000439967 0.000354534 5 7 -0.000100113 0.000937088 -0.000535552 6 7 0.000674439 0.000291555 -0.000397671 7 7 0.000563038 -0.000731614 -0.000483870 8 7 -0.001080490 0.000980472 0.000285284 9 7 0.000069530 0.000030273 0.000006851 10 6 -0.000233338 -0.000624410 0.000254371 11 6 -0.000150077 0.000413662 -0.000098566 12 6 0.000340601 -0.000508515 -0.000551216 13 6 -0.000122914 0.000276709 -0.000228572 14 6 0.000152922 0.000290961 0.000183579 15 6 -0.000297405 0.000220072 0.000463237 16 6 0.000284134 -0.000119346 0.000771375 17 6 0.000258239 0.000412606 0.000515685 18 6 -0.000249373 -0.000378369 -0.000408221 19 6 -0.000397193 -0.000073176 -0.000275837 20 6 -0.000449592 -0.000003065 -0.000088171 21 6 0.000423211 -0.000095796 -0.001142030 22 6 -0.000138092 0.000138851 0.000182434 23 6 0.000999388 0.000211650 0.000336803 24 6 -0.000252351 0.000130557 -0.000260774 25 6 -0.000046836 -0.001135431 0.001533534 26 6 -0.000150387 -0.000045468 0.000024605 27 6 -0.000155463 -0.000305434 0.000749705 28 6 0.000242503 0.000129272 -0.000273270 29 6 0.000302337 0.000139685 -0.000233523 30 6 -0.000132112 -0.000091513 0.000323433 31 6 0.000007198 -0.000014843 -0.000126579 32 1 0.000303149 -0.000027303 -0.000308478 33 1 0.000003414 -0.000007989 0.000104385 34 1 -0.000390859 -0.000311010 0.000183646 35 1 0.000054361 -0.000021231 -0.000276434 36 1 0.000104772 -0.000046010 0.000022238 37 1 0.000103860 -0.000001954 -0.000040503 38 1 0.000041224 0.000063709 0.000278341 39 1 -0.000297290 -0.000298121 -0.000235809 40 1 0.000054884 -0.000019314 -0.000009384 41 1 0.000099038 -0.000004165 0.000041822 42 1 -0.000064294 0.000187136 -0.000028154 43 1 -0.000168655 0.000027783 0.000045939 44 1 -0.000023101 -0.000093376 0.000133676 45 1 0.000049172 0.000030076 -0.000061736 46 1 -0.000051961 0.000032140 -0.000104750 47 1 -0.000055401 -0.000005792 -0.000014007 48 1 -0.000036797 -0.000035923 0.000089439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533534 RMS 0.000369535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386329 RMS 0.000315238 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= -3.86D-05 DEPred=-1.71D-04 R= 2.26D-01 Trust test= 2.26D-01 RLast= 1.79D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00240 0.00360 0.00560 0.00683 Eigenvalues --- 0.01050 0.01100 0.01233 0.01394 0.01575 Eigenvalues --- 0.01576 0.01623 0.01697 0.01729 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02266 Eigenvalues --- 0.02271 0.02279 0.02287 0.02371 0.02386 Eigenvalues --- 0.02483 0.02539 0.02568 0.03913 0.04457 Eigenvalues --- 0.04774 0.04986 0.05426 0.05638 0.05726 Eigenvalues --- 0.05759 0.06331 0.07039 0.09188 0.12537 Eigenvalues --- 0.14470 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 0.16767 Eigenvalues --- 0.16809 0.17630 0.18098 0.21682 0.22014 Eigenvalues --- 0.22375 0.22571 0.23305 0.23639 0.23780 Eigenvalues --- 0.23890 0.24243 0.24568 0.24645 0.24793 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26373 0.27449 0.29126 0.29262 Eigenvalues --- 0.29394 0.29998 0.31820 0.32905 0.34090 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34879 Eigenvalues --- 0.35216 0.35366 0.35473 0.35483 0.35516 Eigenvalues --- 0.35549 0.35623 0.35697 0.35848 0.35995 Eigenvalues --- 0.36053 0.38283 0.39751 0.41862 0.42502 Eigenvalues --- 0.42917 0.43175 0.44687 0.45615 0.45800 Eigenvalues --- 0.46717 0.46797 0.47198 0.47369 0.47514 Eigenvalues --- 0.47696 0.48048 0.48209 0.49337 0.52152 Eigenvalues --- 0.52707 0.53731 0.55152 0.56605 0.58769 Eigenvalues --- 0.61212 0.65558 1.29345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.28589858D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38350 0.61650 Iteration 1 RMS(Cart)= 0.03829337 RMS(Int)= 0.00046683 Iteration 2 RMS(Cart)= 0.00080394 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30080 -0.00033 0.00153 -0.00312 -0.00159 3.29921 R2 3.24356 -0.00029 0.00140 -0.00282 -0.00142 3.24215 R3 2.55621 -0.00039 0.00136 -0.00265 -0.00129 2.55492 R4 2.52993 0.00062 -0.00211 0.00409 0.00197 2.53190 R5 2.65759 -0.00030 -0.00253 0.00378 0.00125 2.65884 R6 1.83928 0.00002 0.00000 0.00001 0.00002 1.83929 R7 2.55008 -0.00093 -0.00135 0.00126 -0.00008 2.54999 R8 2.73960 0.00028 -0.00097 0.00200 0.00104 2.74064 R9 2.53665 0.00008 0.00196 -0.00313 -0.00118 2.53548 R10 2.44715 0.00044 -0.00189 0.00348 0.00159 2.44874 R11 2.60938 -0.00036 -0.00153 0.00210 0.00057 2.60995 R12 2.49799 0.00032 0.00066 -0.00079 -0.00013 2.49786 R13 2.49767 -0.00029 -0.00306 0.00476 0.00170 2.49937 R14 2.56155 -0.00029 -0.00149 0.00213 0.00064 2.56219 R15 2.18800 0.00006 -0.00049 0.00083 0.00034 2.18834 R16 2.94300 -0.00080 -0.00111 0.00014 -0.00097 2.94203 R17 2.92581 -0.00093 -0.00096 -0.00034 -0.00130 2.92452 R18 2.89492 0.00006 -0.00018 0.00043 0.00024 2.89516 R19 2.89323 -0.00004 -0.00046 0.00068 0.00022 2.89345 R20 2.84870 -0.00032 -0.00112 0.00126 0.00014 2.84884 R21 2.06979 -0.00039 0.00078 -0.00193 -0.00115 2.06864 R22 2.06524 0.00001 0.00027 -0.00043 -0.00016 2.06508 R23 2.05947 0.00040 0.00049 -0.00015 0.00034 2.05982 R24 2.63242 0.00016 -0.00039 0.00086 0.00047 2.63289 R25 2.63774 -0.00009 -0.00069 0.00103 0.00035 2.63809 R26 2.06031 0.00022 0.00006 0.00025 0.00031 2.06062 R27 2.06434 -0.00010 0.00013 -0.00038 -0.00025 2.06409 R28 2.06356 0.00003 0.00015 -0.00021 -0.00005 2.06351 R29 2.61465 0.00015 -0.00015 0.00042 0.00027 2.61492 R30 2.62980 0.00016 -0.00028 0.00065 0.00037 2.63017 R31 2.04788 -0.00012 0.00012 -0.00040 -0.00027 2.04760 R32 2.58509 0.00022 0.00003 0.00019 0.00022 2.58530 R33 2.78782 -0.00020 -0.00056 0.00060 0.00003 2.78786 R34 2.62114 -0.00028 -0.00012 -0.00014 -0.00027 2.62087 R35 2.04601 -0.00004 -0.00025 0.00035 0.00010 2.04612 R36 2.61882 -0.00018 -0.00018 0.00006 -0.00012 2.61869 R37 2.04717 -0.00007 -0.00020 0.00021 0.00001 2.04718 R38 2.04333 -0.00008 -0.00005 -0.00005 -0.00010 2.04323 R39 2.04079 -0.00007 -0.00042 0.00058 0.00016 2.04095 R40 2.64742 0.00004 -0.00120 0.00203 0.00083 2.64824 R41 2.64797 -0.00051 -0.00151 0.00184 0.00033 2.64830 R42 2.04190 -0.00015 -0.00043 0.00045 0.00003 2.04193 R43 2.61837 0.00021 0.00012 0.00007 0.00018 2.61855 R44 2.04984 -0.00007 0.00048 -0.00089 -0.00042 2.04943 R45 2.62003 0.00026 0.00037 -0.00030 0.00007 2.62010 R46 2.04756 0.00010 0.00062 -0.00086 -0.00024 2.04732 R47 2.64613 -0.00025 -0.00108 0.00148 0.00040 2.64653 R48 2.04888 -0.00005 0.00006 -0.00018 -0.00012 2.04875 R49 2.64402 -0.00008 -0.00068 0.00103 0.00034 2.64436 R50 2.04916 -0.00010 -0.00001 -0.00014 -0.00015 2.04901 R51 2.71745 0.00012 0.00089 -0.00128 -0.00040 2.71705 A1 1.56022 -0.00006 -0.00155 0.00236 0.00082 1.56104 A2 1.87934 -0.00035 -0.00088 0.00020 -0.00067 1.87867 A3 2.09690 0.00002 -0.00068 0.00107 0.00039 2.09728 A4 1.91236 0.00017 -0.00092 0.00169 0.00077 1.91314 A5 2.26579 -0.00020 0.00123 -0.00260 -0.00136 2.26442 A6 1.95229 -0.00036 0.00059 -0.00175 -0.00116 1.95113 A7 1.79506 -0.00089 -0.00264 0.00220 -0.00044 1.79462 A8 1.79519 -0.00133 -0.00352 0.00258 -0.00094 1.79425 A9 1.87506 -0.00104 -0.00263 0.00073 -0.00190 1.87316 A10 1.90344 0.00036 -0.00130 0.00184 0.00055 1.90399 A11 1.92760 0.00070 0.00202 0.00069 0.00271 1.93030 A12 1.92038 0.00037 0.00090 -0.00136 -0.00045 1.91993 A13 1.90683 0.00102 0.00078 0.00339 0.00417 1.91100 A14 1.92978 -0.00139 0.00015 -0.00514 -0.00499 1.92479 A15 1.93966 0.00017 -0.00194 0.00333 0.00140 1.94107 A16 1.94952 -0.00037 -0.00242 0.00179 -0.00062 1.94890 A17 1.85626 0.00018 0.00122 0.00001 0.00122 1.85748 A18 1.92084 0.00001 -0.00178 0.00197 0.00020 1.92104 A19 1.91288 -0.00001 0.00380 -0.00496 -0.00117 1.91172 A20 1.88253 0.00003 0.00146 -0.00258 -0.00112 1.88141 A21 1.92941 -0.00059 0.00010 -0.00200 -0.00190 1.92752 A22 1.89881 0.00024 0.00160 -0.00119 0.00042 1.89923 A23 1.87906 0.00016 0.00038 -0.00130 -0.00092 1.87814 A24 1.89196 0.00024 -0.00240 0.00534 0.00295 1.89490 A25 1.95276 -0.00004 -0.00046 -0.00049 -0.00095 1.95181 A26 1.91124 -0.00000 0.00087 -0.00047 0.00041 1.91165 A27 2.13440 -0.00094 0.00108 -0.00395 -0.00289 2.13152 A28 2.11369 0.00096 -0.00086 0.00358 0.00271 2.11640 A29 2.03508 -0.00001 -0.00022 0.00041 0.00018 2.03526 A30 1.91438 0.00022 -0.00323 0.00613 0.00290 1.91727 A31 1.92933 0.00004 0.00010 -0.00003 0.00007 1.92941 A32 1.91919 -0.00001 0.00086 -0.00147 -0.00062 1.91858 A33 1.90431 -0.00012 0.00107 -0.00216 -0.00109 1.90322 A34 1.89994 -0.00011 0.00032 -0.00094 -0.00062 1.89932 A35 1.89629 -0.00002 0.00092 -0.00163 -0.00071 1.89559 A36 1.98776 0.00025 0.00072 -0.00058 0.00015 1.98790 A37 2.11518 -0.00036 0.00065 -0.00192 -0.00126 2.11392 A38 2.18025 0.00011 -0.00139 0.00249 0.00111 2.18135 A39 2.07450 -0.00010 0.00034 -0.00083 -0.00050 2.07400 A40 2.04824 0.00011 -0.00031 0.00072 0.00040 2.04864 A41 2.16043 -0.00001 -0.00004 0.00009 0.00004 2.16047 A42 2.12725 -0.00007 -0.00006 -0.00006 -0.00012 2.12713 A43 2.05981 0.00042 -0.00211 0.00491 0.00280 2.06261 A44 2.09611 -0.00035 0.00215 -0.00486 -0.00271 2.09340 A45 2.00269 0.00015 -0.00030 0.00081 0.00051 2.00320 A46 2.07567 -0.00021 -0.00244 0.00353 0.00110 2.07677 A47 2.20480 0.00006 0.00271 -0.00433 -0.00162 2.20319 A48 2.04281 -0.00008 0.00080 -0.00153 -0.00073 2.04208 A49 2.11520 0.00001 0.00035 -0.00059 -0.00024 2.11495 A50 2.12518 0.00007 -0.00115 0.00213 0.00097 2.12615 A51 2.06791 0.00001 0.00096 -0.00158 -0.00062 2.06729 A52 2.12582 -0.00009 0.00076 -0.00153 -0.00077 2.12504 A53 2.08946 0.00008 -0.00172 0.00311 0.00140 2.09085 A54 1.92386 0.00073 0.00283 -0.00285 -0.00002 1.92384 A55 2.13911 -0.00019 -0.00073 0.00093 0.00019 2.13931 A56 2.22020 -0.00055 -0.00209 0.00190 -0.00020 2.22000 A57 1.92180 0.00003 0.00051 -0.00085 -0.00033 1.92147 A58 2.11153 -0.00016 0.00070 -0.00168 -0.00098 2.11055 A59 2.24980 0.00014 -0.00121 0.00254 0.00133 2.25113 A60 2.06752 -0.00009 0.00051 -0.00102 -0.00051 2.06701 A61 2.08279 -0.00007 0.00092 -0.00166 -0.00074 2.08205 A62 2.13288 0.00016 -0.00144 0.00268 0.00124 2.13412 A63 2.11804 0.00024 0.00248 -0.00350 -0.00102 2.11701 A64 2.08446 -0.00016 -0.00233 0.00346 0.00114 2.08560 A65 2.08069 -0.00008 -0.00015 0.00004 -0.00011 2.08057 A66 1.99816 0.00130 0.00419 -0.00361 0.00058 1.99874 A67 2.12622 -0.00061 -0.00159 0.00114 -0.00045 2.12577 A68 2.15879 -0.00070 -0.00260 0.00247 -0.00012 2.15867 A69 2.10592 0.00004 0.00025 -0.00030 -0.00005 2.10587 A70 2.09904 0.00003 -0.00102 0.00179 0.00077 2.09981 A71 2.07815 -0.00007 0.00075 -0.00147 -0.00072 2.07743 A72 2.10446 0.00010 -0.00093 0.00175 0.00082 2.10528 A73 2.07522 0.00002 -0.00241 0.00408 0.00168 2.07690 A74 2.10350 -0.00012 0.00333 -0.00584 -0.00250 2.10100 A75 2.08726 -0.00002 0.00109 -0.00180 -0.00072 2.08654 A76 2.10372 -0.00001 0.00142 -0.00241 -0.00099 2.10273 A77 2.09219 0.00003 -0.00251 0.00421 0.00170 2.09389 A78 2.08833 -0.00001 0.00213 -0.00355 -0.00141 2.08691 A79 2.10375 -0.00003 0.00038 -0.00073 -0.00035 2.10340 A80 2.09111 0.00004 -0.00252 0.00428 0.00176 2.09287 A81 2.09969 -0.00004 -0.00240 0.00387 0.00147 2.10116 A82 2.09067 0.00007 0.00074 -0.00106 -0.00032 2.09035 A83 2.09282 -0.00003 0.00165 -0.00281 -0.00115 2.09167 A84 3.14192 -0.00007 -0.00098 -0.00099 -0.00198 3.13994 A85 3.14195 -0.00004 -0.00051 -0.00043 -0.00094 3.14101 D1 0.00464 0.00008 0.00135 0.00053 0.00188 0.00651 D2 -3.13741 0.00005 0.00592 -0.00790 -0.00199 -3.13940 D3 -0.00381 -0.00012 -0.00219 -0.00021 -0.00240 -0.00621 D4 3.12786 -0.00006 -0.00209 0.00132 -0.00077 3.12708 D5 -2.88406 0.00044 0.01399 -0.01594 -0.00195 -2.88601 D6 -0.80312 0.00049 0.01286 -0.01612 -0.00327 -0.80639 D7 1.32093 -0.00056 0.01348 -0.02087 -0.00739 1.31354 D8 3.02943 0.00003 0.00023 0.00040 0.00064 3.03007 D9 0.01156 0.00015 0.00284 -0.00058 0.00227 0.01383 D10 -1.03078 -0.00002 0.00412 -0.00318 0.00094 -1.02984 D11 1.04484 0.00007 0.00224 0.00144 0.00368 1.04851 D12 3.11460 0.00029 0.00437 -0.00050 0.00387 3.11847 D13 1.95884 -0.00013 0.00069 -0.00154 -0.00085 1.95799 D14 -2.24873 -0.00004 -0.00119 0.00307 0.00188 -2.24685 D15 -0.17896 0.00018 0.00095 0.00113 0.00208 -0.17689 D16 -0.01703 -0.00019 -0.00324 0.00061 -0.00263 -0.01965 D17 3.12860 -0.00003 -0.00364 0.00491 0.00127 3.12988 D18 -3.01922 -0.00008 -0.00010 -0.00089 -0.00098 -3.02020 D19 0.12641 0.00008 -0.00049 0.00341 0.00292 0.12933 D20 -0.00404 -0.00001 -0.00010 -0.00068 -0.00077 -0.00481 D21 3.13802 0.00001 -0.00485 0.00812 0.00326 3.14129 D22 0.00100 -0.00008 -0.00169 0.00052 -0.00117 -0.00017 D23 -3.13487 0.00001 0.00126 -0.00127 0.00000 -3.13486 D24 -0.00267 -0.00008 -0.00169 0.00046 -0.00123 -0.00390 D25 3.13280 -0.00005 -0.00150 0.00128 -0.00023 3.13258 D26 0.01424 0.00012 0.00201 -0.00029 0.00171 0.01595 D27 -3.13163 -0.00005 0.00243 -0.00484 -0.00241 -3.13404 D28 -0.00713 -0.00002 -0.00015 -0.00011 -0.00026 -0.00740 D29 3.14071 -0.00005 -0.00035 -0.00094 -0.00129 3.13942 D30 -0.93675 -0.00002 0.02689 -0.01392 0.01297 -0.92377 D31 1.21585 -0.00015 0.02145 -0.00763 0.01381 1.22966 D32 -3.01763 -0.00021 0.02264 -0.00978 0.01286 -3.00477 D33 -3.00681 -0.00004 0.02948 -0.01580 0.01368 -2.99313 D34 -0.85421 -0.00018 0.02404 -0.00952 0.01451 -0.83970 D35 1.19549 -0.00024 0.02523 -0.01166 0.01356 1.20905 D36 1.15472 0.00078 0.02821 -0.01075 0.01747 1.17218 D37 -2.97587 0.00065 0.02278 -0.00447 0.01830 -2.95756 D38 -0.92617 0.00059 0.02397 -0.00661 0.01735 -0.90881 D39 1.28026 0.00047 0.00673 -0.00454 0.00219 1.28245 D40 -0.79951 0.00038 0.00618 -0.00520 0.00099 -0.79853 D41 -2.90883 0.00024 0.00697 -0.00787 -0.00089 -2.90972 D42 -2.95038 -0.00037 0.00330 -0.00334 -0.00005 -2.95043 D43 1.25303 -0.00046 0.00276 -0.00400 -0.00125 1.25178 D44 -0.85629 -0.00059 0.00355 -0.00667 -0.00313 -0.85941 D45 -0.84247 0.00025 0.00497 -0.00332 0.00164 -0.84083 D46 -2.92224 0.00016 0.00442 -0.00398 0.00044 -2.92180 D47 1.25163 0.00003 0.00521 -0.00665 -0.00144 1.25019 D48 -3.07327 0.00048 0.02826 0.02859 0.05685 -3.01642 D49 0.07340 0.00025 0.02880 0.01842 0.04722 0.12062 D50 1.15111 0.00072 0.02979 0.02522 0.05501 1.20611 D51 -1.98541 0.00049 0.03034 0.01505 0.04538 -1.94003 D52 -0.96485 0.00048 0.02806 0.02797 0.05603 -0.90882 D53 2.18182 0.00024 0.02861 0.01780 0.04641 2.22822 D54 1.11795 -0.00026 -0.00409 -0.00203 -0.00612 1.11183 D55 -0.98265 -0.00027 -0.00341 -0.00327 -0.00668 -0.98933 D56 -3.07639 -0.00026 -0.00517 -0.00028 -0.00546 -3.08185 D57 -1.05099 0.00009 0.00162 -0.00808 -0.00646 -1.05744 D58 3.13160 0.00008 0.00230 -0.00933 -0.00702 3.12458 D59 1.03786 0.00009 0.00054 -0.00634 -0.00580 1.03206 D60 -3.11856 0.00005 -0.00141 -0.00309 -0.00450 -3.12306 D61 1.06403 0.00004 -0.00073 -0.00434 -0.00506 1.05896 D62 -1.02971 0.00005 -0.00250 -0.00135 -0.00384 -1.03355 D63 1.86648 -0.00000 -0.00156 0.00122 -0.00034 1.86614 D64 -1.27563 -0.00003 0.00352 -0.00817 -0.00465 -1.28027 D65 -2.25348 -0.00004 -0.00703 0.00821 0.00118 -2.25230 D66 0.88760 -0.00007 -0.00194 -0.00119 -0.00313 0.88447 D67 -0.16734 -0.00003 -0.00257 0.00178 -0.00079 -0.16813 D68 2.97374 -0.00005 0.00251 -0.00761 -0.00510 2.96864 D69 0.00627 0.00026 0.00234 0.00097 0.00332 0.00959 D70 -3.14041 -0.00008 0.00089 -0.00524 -0.00433 3.13844 D71 -3.14019 0.00049 0.00182 0.01072 0.01253 -3.12766 D72 -0.00368 0.00014 0.00037 0.00451 0.00488 0.00120 D73 3.13786 0.00007 -0.00100 0.00507 0.00409 -3.14124 D74 0.00246 0.00025 0.00138 0.00615 0.00755 0.01001 D75 0.00106 -0.00015 -0.00048 -0.00453 -0.00502 -0.00396 D76 -3.13434 0.00003 0.00189 -0.00345 -0.00156 -3.13589 D77 3.14028 -0.00039 -0.00173 -0.00742 -0.00914 3.13114 D78 -0.00014 -0.00031 -0.00101 -0.00629 -0.00730 -0.00744 D79 0.00371 -0.00005 -0.00030 -0.00129 -0.00159 0.00212 D80 -3.13672 0.00004 0.00041 -0.00016 0.00025 -3.13647 D81 0.00129 0.00006 0.00055 0.00144 0.00199 0.00328 D82 -3.14104 0.00010 0.00043 0.00221 0.00264 -3.13840 D83 3.13657 -0.00012 -0.00190 0.00037 -0.00152 3.13505 D84 -0.00577 -0.00009 -0.00202 0.00114 -0.00086 -0.00663 D85 0.00248 0.00014 0.00267 -0.00012 0.00255 0.00504 D86 -3.12817 0.00008 0.00255 -0.00178 0.00077 -3.12740 D87 3.13786 0.00004 -0.00058 0.00185 0.00128 3.13914 D88 0.00720 -0.00002 -0.00069 0.00020 -0.00050 0.00670 D89 -2.94979 -0.00006 -0.00166 0.00063 -0.00103 -2.95082 D90 0.19281 -0.00007 -0.00169 0.00023 -0.00145 0.19136 D91 0.19826 0.00005 0.00169 -0.00141 0.00028 0.19855 D92 -2.94233 0.00003 0.00167 -0.00181 -0.00014 -2.94246 D93 3.14109 -0.00000 -0.00063 0.00098 0.00035 3.14144 D94 -0.00110 -0.00005 0.00035 -0.00213 -0.00179 -0.00288 D95 -0.00167 -0.00009 -0.00135 -0.00015 -0.00150 -0.00318 D96 3.13932 -0.00013 -0.00037 -0.00327 -0.00364 3.13568 D97 3.13970 -0.00000 0.00052 -0.00108 -0.00057 3.13913 D98 -0.00129 0.00004 -0.00047 0.00206 0.00158 0.00030 D99 -0.00116 -0.00004 0.00063 -0.00184 -0.00121 -0.00237 D100 3.14103 0.00001 -0.00036 0.00130 0.00094 -3.14121 D101 -3.13210 -0.00001 0.00063 -0.00141 -0.00078 -3.13287 D102 0.02339 -0.00001 0.00178 -0.00325 -0.00147 0.02192 D103 0.00849 0.00000 0.00065 -0.00101 -0.00036 0.00814 D104 -3.11921 0.00000 0.00180 -0.00285 -0.00105 -3.12026 D105 3.13384 0.00001 -0.00084 0.00170 0.00086 3.13470 D106 -0.00518 0.00001 -0.00144 0.00266 0.00122 -0.00396 D107 -0.00677 -0.00000 -0.00086 0.00131 0.00045 -0.00633 D108 3.13740 -0.00000 -0.00147 0.00227 0.00081 3.13820 D109 -0.00445 -0.00000 0.00000 -0.00006 -0.00005 -0.00450 D110 -3.13936 0.00001 0.00037 -0.00048 -0.00011 -3.13947 D111 3.12342 -0.00000 -0.00114 0.00179 0.00064 3.12406 D112 -0.01149 0.00000 -0.00077 0.00136 0.00058 -0.01091 D113 0.00105 0.00001 0.00042 -0.00055 -0.00013 0.00092 D114 -3.13862 -0.00001 -0.00010 0.00003 -0.00007 -3.13869 D115 3.14002 0.00001 0.00103 -0.00151 -0.00048 3.13954 D116 0.00035 -0.00000 0.00051 -0.00093 -0.00043 -0.00007 D117 -0.00139 0.00000 -0.00045 0.00083 0.00038 -0.00101 D118 -3.14006 0.00002 0.00000 0.00041 0.00041 -3.13965 D119 3.13356 -0.00000 -0.00080 0.00123 0.00043 3.13399 D120 -0.00511 0.00001 -0.00035 0.00081 0.00046 -0.00465 D121 0.00308 -0.00001 0.00024 -0.00053 -0.00029 0.00279 D122 -3.14144 -0.00002 -0.00021 -0.00011 -0.00032 3.14143 D123 -3.14042 0.00000 0.00076 -0.00111 -0.00035 -3.14077 D124 -0.00175 -0.00001 0.00030 -0.00069 -0.00038 -0.00213 Item Value Threshold Converged? Maximum Force 0.001386 0.000002 NO RMS Force 0.000315 0.000001 NO Maximum Displacement 0.232985 0.000006 NO RMS Displacement 0.038385 0.000004 NO Predicted change in Energy=-1.164224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757087 -1.567019 2.605753 2 9 0 -3.556133 -0.869353 1.754040 3 9 0 -6.949887 -0.981395 -1.465665 4 8 0 -0.789608 0.302689 -1.231653 5 7 0 -2.198367 1.999635 0.779334 6 7 0 1.568639 -1.038523 0.234618 7 7 0 -1.975027 2.745312 -0.322918 8 7 0 -3.817746 3.467128 0.752448 9 7 0 8.697096 0.803315 -1.713391 10 6 0 -1.507851 -0.184927 -0.124404 11 6 0 -0.867241 -1.544590 0.281476 12 6 0 -1.388144 0.825699 1.041500 13 6 0 -2.979720 -0.402157 -0.489918 14 6 0 -0.780840 -2.495597 -0.915407 15 6 0 0.498162 -1.356221 0.892110 16 6 0 -3.937833 -0.740113 0.463491 17 6 0 -3.427607 -0.264064 -1.804904 18 6 0 2.668441 -0.936877 1.063847 19 6 0 -5.275697 -0.940629 0.172456 20 6 0 -4.761651 -0.457984 -2.151171 21 6 0 -3.306386 2.433125 1.399480 22 6 0 2.415265 -1.185905 2.385036 23 6 0 -5.660977 -0.793576 -1.151720 24 6 0 3.973293 -0.573088 0.479515 25 6 0 -2.970441 3.614564 -0.295730 26 6 0 5.157329 -0.675027 1.222187 27 6 0 4.033285 -0.115581 -0.843761 28 6 0 6.374636 -0.319970 0.663438 29 6 0 5.246061 0.240411 -1.413686 30 6 0 6.419899 0.139930 -0.658603 31 6 0 7.680762 0.507337 -1.243840 32 1 0 -1.519164 -1.977720 1.046793 33 1 0 -0.342866 1.131631 1.130936 34 1 0 -1.724416 0.397071 1.985595 35 1 0 -0.117480 -2.077705 -1.673279 36 1 0 -1.769221 -2.651256 -1.353498 37 1 0 -0.385506 -3.461816 -0.595231 38 1 0 -1.022134 1.241115 -1.344007 39 1 0 -2.702638 -0.006940 -2.568040 40 1 0 -5.985721 -1.197796 0.948404 41 1 0 -5.106574 -0.353161 -3.172753 42 1 0 -3.684940 1.975032 2.302756 43 1 0 3.095132 -1.159449 3.223809 44 1 0 -3.081239 4.377159 -1.053188 45 1 0 5.134102 -1.045646 2.241138 46 1 0 3.116240 -0.041120 -1.415804 47 1 0 7.289106 -0.401854 1.240003 48 1 0 5.290117 0.596722 -2.436814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451519 0.000000 3 F 8.735951 4.679382 0.000000 4 O 4.540238 4.235765 6.297037 0.000000 5 N 4.979110 3.320343 6.041813 2.984677 0.000000 6 N 2.561290 5.347948 8.686744 3.083850 4.870057 7 N 5.885386 4.458638 6.320083 2.863115 1.349398 8 N 7.050281 4.458328 5.875345 4.808321 2.185554 9 N 9.344369 12.843773 15.750385 9.512110 11.240817 10 C 3.807083 2.862246 5.661192 1.406998 2.462898 11 C 2.835703 3.139193 6.353603 2.389147 3.818546 12 C 3.574074 2.842726 6.362739 2.408113 1.450282 13 C 4.990372 2.363446 4.129144 2.417347 2.826680 14 C 3.952980 4.180057 6.375950 2.816113 5.008857 15 C 1.745867 4.173401 7.821319 2.986755 4.306479 16 C 5.226407 1.352004 3.585015 3.724549 3.260632 17 C 6.217978 3.612337 3.610554 2.758417 3.648788 18 C 2.535317 6.263086 9.945484 4.331737 5.691210 19 C 6.535119 2.337389 2.342652 4.862340 4.299234 20 C 7.369854 4.107697 2.352074 4.147441 4.604148 21 C 5.828213 3.330833 5.757005 4.218507 1.341716 22 C 1.715669 6.012983 10.127971 5.056438 5.831942 23 C 7.477190 3.588809 1.339823 4.993838 4.849812 24 C 3.981554 7.642280 11.102536 5.136176 6.693145 25 C 7.011552 4.964887 6.190927 4.074371 2.088026 26 C 4.698089 8.731841 12.405768 6.507174 7.839400 27 C 4.973862 8.057047 11.034784 4.856512 6.778057 28 C 6.073268 10.005569 13.509754 7.436764 8.882025 29 C 6.290755 9.420440 12.257107 6.038735 7.957620 30 C 6.755527 10.313133 13.440978 7.234077 8.933122 31 C 8.188993 11.711122 14.707870 8.472851 10.193987 32 H 2.789327 2.424442 6.066125 3.305122 4.043786 33 H 3.266144 3.836311 7.406750 2.543335 2.078446 34 H 3.224919 2.238892 6.412247 3.351635 2.061045 35 H 4.397247 5.003096 6.922918 2.512581 5.193275 36 H 4.820111 4.003127 5.444292 3.114527 5.134582 37 H 3.891282 4.721527 7.071156 3.839248 5.916362 38 H 5.162543 4.524723 6.331872 0.973312 2.543119 39 H 6.416516 4.489164 4.494877 2.354036 3.935168 40 H 6.953315 2.580663 2.608481 5.831269 4.959456 41 H 8.321485 5.190723 2.589716 4.778515 5.441720 42 H 5.689423 2.899691 5.796666 4.865360 2.128690 43 H 2.452460 6.817896 11.087167 6.089350 6.631470 44 H 7.965793 5.969250 6.621984 4.678112 3.128933 45 H 4.423013 8.705661 12.639910 6.997759 8.073147 46 H 4.905803 7.433333 10.110070 3.925272 6.101504 47 H 6.774227 10.867474 14.505358 8.477681 9.797525 48 H 7.117417 9.897917 12.379470 6.204991 8.269773 6 7 8 9 10 6 N 0.000000 7 N 5.214003 0.000000 8 N 7.041461 2.252341 0.000000 9 N 7.615904 10.936132 13.030638 0.000000 10 C 3.212836 2.973880 4.409307 10.375087 0.000000 11 C 2.488335 4.471660 5.834775 10.048318 1.556856 12 C 3.587332 2.427134 3.600508 10.454760 1.547587 13 C 4.649460 3.308150 4.149352 11.802460 1.532053 14 C 2.994274 5.407796 6.896276 10.067316 2.548221 15 C 1.295820 4.941208 6.473891 8.869879 2.535610 16 C 5.519299 4.076669 4.218861 12.913652 2.560989 17 C 5.451781 3.655491 4.540269 12.171938 2.552608 18 C 1.381129 6.086332 7.846199 6.861923 4.406675 19 C 6.845318 4.972522 4.678710 14.206924 3.854332 20 C 6.789815 4.622649 4.972771 13.524807 3.843119 21 C 6.097140 2.199235 1.322611 12.507191 3.522946 22 C 2.315771 6.485534 7.947735 7.759864 4.763411 23 C 7.365411 5.176570 5.017664 14.457517 4.321376 24 C 2.461496 6.858440 8.780554 5.386802 5.527959 25 C 6.521942 1.321811 1.355854 12.084879 4.074880 26 C 3.739802 8.059564 9.895962 4.830431 6.817487 27 C 2.844152 6.675013 8.776239 4.832366 5.588065 28 C 4.878300 8.949063 10.873576 3.507835 7.922911 29 C 4.228004 7.720649 9.861868 3.509462 6.889013 30 C 5.071619 8.796334 10.856826 2.595820 7.952366 31 C 6.475614 9.954441 12.039984 1.158022 9.282402 32 H 3.328099 4.938720 5.917472 10.941879 2.141480 33 H 3.027673 2.716912 4.203878 9.482557 2.160184 34 H 3.996381 3.302465 3.915090 11.065959 2.199481 35 H 2.750085 5.341859 7.093750 9.273545 2.813318 36 H 4.032906 5.497945 6.787200 11.027573 2.767990 37 H 3.221751 6.413203 7.848998 10.096300 3.495617 38 H 3.794853 2.052618 4.143151 9.736095 1.938285 39 H 5.211801 3.625588 4.933381 11.460404 2.725905 40 H 7.589679 5.766284 5.147818 15.055720 4.714673 41 H 7.525847 5.246778 5.626978 13.928693 4.719274 42 H 6.399907 3.226654 2.155793 13.069705 3.911042 43 H 3.358580 7.316621 8.677598 7.720776 5.774744 44 H 7.253235 2.102361 2.151957 12.326289 4.914348 45 H 4.091296 8.454908 10.134935 5.634881 7.102969 46 H 2.472605 5.905896 8.067792 5.652219 4.803188 47 H 5.842935 9.908155 11.771528 3.486747 8.904780 48 H 4.864151 7.865578 10.067958 3.489058 7.222920 11 12 13 14 15 11 C 0.000000 12 C 2.543078 0.000000 13 C 2.522453 2.527050 0.000000 14 C 1.531146 3.902475 3.065715 0.000000 15 C 1.507542 2.888122 3.862112 2.490210 0.000000 16 C 3.179441 3.047420 1.393264 3.866483 4.499040 17 C 3.542344 3.667288 1.396016 3.574398 4.886549 18 C 3.671848 4.423015 5.882332 4.271369 2.217082 19 C 4.450970 4.357547 2.449531 4.879048 5.833358 20 C 4.718571 4.818873 2.436833 4.639595 6.142803 21 C 4.798081 2.528166 3.422771 6.002449 5.393622 22 C 3.915159 4.507501 6.163237 4.777375 2.435799 23 C 5.059444 5.068468 2.789325 5.173824 6.513740 24 C 4.941033 5.569331 7.022350 5.314474 3.586094 25 C 5.601203 3.474134 4.021422 6.520155 6.176639 26 C 6.159263 6.717741 8.319695 6.568534 4.720255 27 C 5.227177 5.816538 7.027771 5.370792 4.129108 28 C 7.354615 7.855969 9.425548 7.643751 5.971520 29 C 6.590316 7.098112 8.302392 6.637587 5.514389 30 C 7.538154 8.020360 9.416748 7.672196 6.301599 31 C 8.922183 9.357842 10.725738 8.984664 7.721715 32 H 1.094676 2.806484 2.641421 2.159526 2.116552 33 H 2.856345 1.092795 3.454370 4.187616 2.637001 34 H 2.721915 1.090008 2.888377 4.204008 3.034732 35 H 2.160421 4.173052 3.521395 1.090435 2.735101 36 H 2.170580 4.239157 2.696206 1.092269 3.443966 37 H 2.162508 4.697548 4.012799 1.091962 2.725176 38 H 3.228984 2.448913 2.694800 3.768944 3.749357 39 H 3.721934 3.930644 2.133439 3.552171 4.902889 40 H 5.173384 5.024033 3.426056 5.678809 6.486063 41 H 5.596708 5.742504 3.423961 5.328942 6.995878 42 H 4.940925 2.861294 3.734621 6.227110 5.530417 43 H 4.950359 5.366847 7.160243 5.825938 3.495681 44 H 6.461441 4.457259 4.813464 7.248834 7.033345 45 H 6.332878 6.890629 8.585270 6.859496 4.838210 46 H 4.583590 5.203767 6.176434 4.632719 3.729650 47 H 8.291599 8.765898 10.413520 8.611247 6.866495 48 H 7.063099 7.533277 8.554435 6.980947 6.152930 16 17 18 19 20 16 C 0.000000 17 C 2.373304 0.000000 18 C 6.636415 6.770835 0.000000 19 C 1.383759 2.789826 7.993993 0.000000 20 C 2.755854 1.391826 8.109991 2.428257 0.000000 21 C 3.368121 4.190179 6.867906 4.094629 4.804522 22 C 6.652287 7.248762 1.368084 8.006658 8.521454 23 C 2.362412 2.386415 8.620237 1.386906 1.385753 24 C 7.912905 7.751606 1.475271 9.261381 9.123213 25 C 4.524983 4.186927 7.372994 5.126712 4.820450 26 C 9.126983 9.112261 2.507628 10.489066 10.479161 27 C 8.101708 7.524012 2.485215 9.400561 8.898172 28 C 10.322960 10.108402 3.778463 11.677180 11.487295 29 C 9.424921 8.697130 3.764081 10.705984 10.059123 30 C 10.455438 9.922227 4.266120 11.774771 11.296563 31 C 11.809440 11.149247 5.703905 13.113822 12.512743 32 H 2.778826 3.835486 4.315052 3.993941 4.801073 33 H 4.107639 4.481378 3.653929 5.435602 5.729290 34 H 2.917054 4.207831 4.682545 4.205771 5.202764 35 H 4.577121 3.776713 4.068747 5.595255 4.941680 36 H 3.414205 2.941547 5.336244 4.189290 3.794913 37 H 4.598651 4.576386 4.295864 5.555151 5.531239 38 H 3.961516 2.874767 4.915461 5.015223 4.185981 39 H 3.354613 1.083545 6.550105 3.873335 2.148664 40 H 2.153709 3.872533 8.658865 1.082758 3.413654 41 H 3.839005 2.167459 8.873577 3.400609 1.083323 42 H 3.289204 4.685365 7.097856 3.945854 5.188096 43 H 7.566888 8.284672 2.212925 8.912317 9.545234 44 H 5.405603 4.714446 8.110464 5.881898 5.235261 45 H 9.249507 9.501799 2.734471 10.613877 10.842678 46 H 7.333504 6.559194 2.674243 8.588148 7.923112 47 H 11.258843 11.141740 4.654871 12.621577 12.518944 48 H 9.764934 8.782879 4.634623 10.991276 10.110985 21 22 23 24 25 21 C 0.000000 22 C 6.841491 0.000000 23 C 4.739655 8.825432 0.000000 24 C 7.929527 2.536534 9.773879 0.000000 25 C 2.093417 7.696547 5.234826 8.145727 0.000000 26 C 9.018122 3.021941 11.076337 1.401390 9.314789 27 C 8.086953 3.766791 9.722820 1.401418 7.954024 28 C 10.091753 4.403448 12.180931 2.421640 10.184842 29 C 9.266405 4.947532 10.959071 2.421969 8.952410 30 C 10.202700 5.201795 12.126919 2.790983 10.019144 31 C 11.463561 6.615230 13.405330 4.228782 11.135614 32 H 4.772223 4.230555 4.836349 5.697532 5.931459 33 H 3.247839 3.814581 6.099119 4.686112 3.886448 34 H 2.644178 4.449981 5.172707 5.972719 4.136337 35 H 6.321279 4.866212 5.714138 4.861360 6.514519 36 H 5.982700 5.799467 4.317111 6.376142 6.467016 37 H 6.874646 4.680393 5.937995 5.338441 7.539678 38 H 3.763698 5.622446 5.069103 5.618795 3.244695 39 H 4.696770 7.219131 3.372911 7.360446 4.283737 40 H 4.534964 8.522947 2.163186 9.989599 5.813656 41 H 5.648839 9.389385 2.141471 9.789352 5.346323 42 H 1.081231 6.871012 4.848023 8.274398 3.154474 43 H 7.564007 1.080027 9.795333 2.940431 8.483485 44 H 3.137760 8.542870 5.779383 8.753317 1.080542 45 H 9.167992 2.726253 11.318514 2.161968 9.686943 46 H 7.436252 4.030916 8.813368 2.147037 7.187925 47 H 10.969366 5.067559 13.174917 3.406211 11.124225 48 H 9.591110 5.890056 11.113543 3.406971 9.051432 26 27 28 29 30 26 C 0.000000 27 C 2.417560 0.000000 28 C 1.385677 2.792015 0.000000 29 C 2.791725 1.386496 2.429435 0.000000 30 C 2.407407 2.407384 1.400481 1.399337 0.000000 31 C 3.721154 3.721852 2.455222 2.455171 1.437799 32 H 6.804655 6.153978 8.075095 7.532751 8.391754 33 H 5.790033 4.960409 6.888434 6.205279 7.065473 34 H 7.006468 6.435774 8.237529 7.756753 8.566666 35 H 6.178579 4.665499 7.120214 5.848814 6.977449 36 H 7.649623 6.352838 8.707774 7.588119 8.679590 37 H 6.464690 5.548402 7.560090 6.789028 7.700008 38 H 6.960080 5.258149 7.821702 6.347955 7.554221 39 H 8.751642 6.953963 9.640401 8.035890 9.321384 40 H 11.158666 10.235406 12.394765 11.567232 12.580596 41 H 11.169906 9.434918 12.105191 10.517781 11.807781 42 H 9.293878 8.593150 10.447462 9.827698 10.688547 43 H 2.914415 4.302896 4.244452 5.300233 5.274048 44 H 9.928540 8.416949 10.696887 9.305191 10.410640 45 H 1.084509 3.404912 2.134167 3.876109 3.386349 46 H 3.395126 1.083397 3.875326 2.148349 3.394157 47 H 2.149282 3.876131 1.084153 3.410074 2.157256 48 H 3.875985 2.150539 3.409995 1.084291 2.155714 31 32 33 34 35 31 C 0.000000 32 H 9.801079 0.000000 33 H 8.390942 3.325480 0.000000 34 H 9.944787 2.561856 1.782891 0.000000 35 H 8.226752 3.061618 4.267817 4.700438 0.000000 36 H 9.964483 2.505510 4.745223 4.521488 1.777489 37 H 9.013298 2.486758 4.907263 4.831600 1.774764 38 H 8.734350 4.040280 2.568801 3.505975 3.455631 39 H 10.480123 4.283877 4.532912 4.675012 3.430993 40 H 13.945831 4.535207 6.107485 4.666700 6.487197 41 H 12.960599 5.771765 6.589330 6.213726 5.487581 42 H 11.996319 4.678919 3.640597 2.536574 6.705245 43 H 6.615593 5.167270 4.631305 5.213825 5.928367 44 H 11.438205 6.872735 4.775200 5.188089 7.129773 45 H 4.587190 6.823574 5.997521 7.013273 6.630756 46 H 4.600570 5.594798 4.452712 5.932409 3.830263 47 H 2.673855 8.950212 7.785272 9.079524 8.133462 48 H 2.673268 8.070289 6.689204 8.294650 6.080925 36 37 38 39 40 36 H 0.000000 37 H 1.773878 0.000000 38 H 3.963430 4.804531 0.000000 39 H 3.055943 4.604047 2.424869 0.000000 40 H 5.018982 6.234662 5.986705 4.956022 0.000000 41 H 4.441718 6.212555 4.750650 2.502890 4.297702 42 H 6.200058 6.988842 4.574719 5.349560 4.146650 43 H 6.843914 5.656925 6.601479 8.275743 9.361668 44 H 7.156130 8.302183 3.762880 4.653863 6.597160 45 H 7.947029 6.659500 7.482098 9.253194 11.195749 46 H 5.539352 4.963540 4.333061 5.931960 9.474866 47 H 9.687071 8.463517 8.857379 10.700098 13.301864 48 H 7.845838 7.216359 6.438476 8.016592 11.909010 41 42 43 44 45 41 H 0.000000 42 H 6.117412 0.000000 43 H 10.432357 7.526133 0.000000 44 H 5.565112 4.170975 9.332432 0.000000 45 H 11.604362 9.322221 2.266273 10.380329 0.000000 46 H 8.414209 8.009283 4.772537 7.619804 4.295820 47 H 13.157799 11.278684 4.700941 11.646533 2.461865 48 H 10.465900 10.242798 6.320185 9.289011 4.960337 46 47 48 46 H 0.000000 47 H 4.959461 0.000000 48 H 2.484963 4.302568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899659 0.0617644 0.0597977 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8740440065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.002133 0.007103 0.004825 Rot= 1.000000 -0.000289 -0.000158 0.000395 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2766 1907. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2895 1275. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87826846 A.U. after 10 cycles NFock= 10 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 -0.000273623 -0.000038695 0.000017050 2 9 -0.000429382 -0.000814795 0.000247520 3 9 0.000165877 -0.000033833 0.000067507 4 8 -0.000023862 -0.000694494 0.000389108 5 7 0.000399551 0.000412984 -0.000422836 6 7 0.000198222 0.000134783 0.000184846 7 7 0.000578892 -0.000561641 -0.000273446 8 7 -0.000537120 0.000287783 0.000331662 9 7 -0.000344113 -0.000092431 0.000098605 10 6 -0.000088340 0.000044099 0.000002055 11 6 0.000034621 0.000558821 -0.000631505 12 6 0.000705713 0.000214168 0.000079583 13 6 -0.000004553 0.000275069 -0.000417221 14 6 0.000063003 0.000179630 0.000137100 15 6 0.000489484 -0.000049386 0.000011150 16 6 -0.000107078 0.000057636 -0.000384052 17 6 0.000280985 -0.000357547 0.000398620 18 6 -0.000279265 -0.000034841 -0.000505654 19 6 -0.000091821 -0.000010369 -0.000116073 20 6 -0.000176705 -0.000093294 0.000166637 21 6 -0.000000824 0.001103329 -0.001030557 22 6 -0.000023701 -0.000035343 0.000113286 23 6 -0.000094939 0.000085776 -0.000101330 24 6 -0.000016316 0.000112187 -0.000278851 25 6 -0.000377193 -0.001063196 0.001530345 26 6 -0.000235433 0.000131322 -0.000398708 27 6 -0.000223461 -0.000278729 0.000698111 28 6 -0.000221661 0.000125204 -0.000431660 29 6 0.000297173 -0.000093339 0.000468956 30 6 0.000006199 -0.000042563 0.000083920 31 6 0.000685519 0.000170644 -0.000158254 32 1 -0.000439888 -0.000090342 0.000313026 33 1 0.000026595 0.000032813 -0.000213627 34 1 0.000393245 0.000298112 -0.000225686 35 1 0.000038969 0.000119298 0.000058099 36 1 -0.000097710 0.000027462 0.000019269 37 1 0.000072579 -0.000041338 -0.000005802 38 1 -0.000155894 -0.000007069 0.000173673 39 1 0.000237855 0.000087978 0.000036129 40 1 0.000025467 0.000034096 -0.000094614 41 1 -0.000003704 0.000014252 0.000115750 42 1 -0.000140109 0.000063851 -0.000118742 43 1 -0.000130078 0.000043651 -0.000090596 44 1 -0.000037230 -0.000071957 0.000155336 45 1 -0.000039028 -0.000066237 0.000041528 46 1 -0.000266623 -0.000077831 0.000032153 47 1 0.000060069 0.000054051 -0.000153331 48 1 0.000099637 -0.000019729 0.000081520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530345 RMS 0.000326962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057412 RMS 0.000353717 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.50D-05 DEPred=-1.16D-04 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00228 0.00266 0.00357 0.00674 0.00733 Eigenvalues --- 0.01043 0.01099 0.01236 0.01468 0.01554 Eigenvalues --- 0.01576 0.01585 0.01697 0.01732 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02201 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02303 0.02373 0.02478 Eigenvalues --- 0.02524 0.02566 0.02638 0.03870 0.04484 Eigenvalues --- 0.04768 0.05285 0.05441 0.05647 0.05716 Eigenvalues --- 0.05785 0.06395 0.07273 0.09076 0.12623 Eigenvalues --- 0.13562 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 0.16119 0.16799 Eigenvalues --- 0.16881 0.18081 0.18913 0.21419 0.22044 Eigenvalues --- 0.22288 0.22495 0.23298 0.23635 0.23827 Eigenvalues --- 0.23868 0.24361 0.24628 0.24710 0.24844 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26263 0.27210 0.29078 0.29147 0.29355 Eigenvalues --- 0.29781 0.31512 0.32194 0.32781 0.34309 Eigenvalues --- 0.34453 0.34524 0.34572 0.34782 0.35207 Eigenvalues --- 0.35318 0.35372 0.35470 0.35482 0.35542 Eigenvalues --- 0.35611 0.35680 0.35766 0.35865 0.36006 Eigenvalues --- 0.36135 0.38108 0.39829 0.41865 0.42458 Eigenvalues --- 0.42805 0.43132 0.44804 0.45614 0.46033 Eigenvalues --- 0.46716 0.46892 0.47335 0.47379 0.47688 Eigenvalues --- 0.47760 0.48199 0.48500 0.49802 0.52050 Eigenvalues --- 0.52707 0.53281 0.55260 0.56322 0.60028 Eigenvalues --- 0.61291 0.65270 1.29333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.42800892D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56783 0.32985 0.10232 Iteration 1 RMS(Cart)= 0.01827169 RMS(Int)= 0.00012100 Iteration 2 RMS(Cart)= 0.00024846 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29921 -0.00014 0.00094 -0.00136 -0.00042 3.29879 R2 3.24215 0.00005 0.00085 -0.00097 -0.00013 3.24202 R3 2.55492 0.00019 0.00078 -0.00084 -0.00006 2.55486 R4 2.53190 -0.00017 -0.00120 0.00138 0.00017 2.53207 R5 2.65884 -0.00078 -0.00096 0.00038 -0.00058 2.65826 R6 1.83929 0.00001 -0.00001 0.00002 0.00001 1.83930 R7 2.54999 -0.00090 -0.00019 -0.00054 -0.00073 2.54926 R8 2.74064 0.00018 -0.00061 0.00094 0.00033 2.74097 R9 2.53548 0.00052 0.00083 -0.00058 0.00025 2.53573 R10 2.44874 -0.00035 -0.00100 0.00101 0.00001 2.44875 R11 2.60995 -0.00069 -0.00050 -0.00004 -0.00054 2.60941 R12 2.49786 0.00040 0.00016 0.00012 0.00028 2.49814 R13 2.49937 -0.00097 -0.00124 0.00076 -0.00048 2.49889 R14 2.56219 -0.00058 -0.00053 0.00011 -0.00041 2.56178 R15 2.18834 -0.00037 -0.00023 0.00016 -0.00007 2.18828 R16 2.94203 -0.00090 0.00023 -0.00181 -0.00157 2.94046 R17 2.92452 0.00039 0.00040 -0.00035 0.00005 2.92457 R18 2.89516 0.00032 -0.00014 0.00057 0.00043 2.89559 R19 2.89345 -0.00034 -0.00017 -0.00024 -0.00041 2.89304 R20 2.84884 -0.00027 -0.00025 -0.00015 -0.00040 2.84844 R21 2.06864 0.00052 0.00063 -0.00030 0.00033 2.06897 R22 2.06508 0.00002 0.00011 -0.00011 0.00001 2.06509 R23 2.05982 -0.00044 -0.00007 -0.00024 -0.00030 2.05951 R24 2.63289 0.00064 -0.00027 0.00086 0.00059 2.63348 R25 2.63809 -0.00052 -0.00026 -0.00012 -0.00038 2.63770 R26 2.06062 0.00003 -0.00012 0.00024 0.00012 2.06074 R27 2.06409 0.00008 0.00013 -0.00010 0.00003 2.06412 R28 2.06351 0.00006 0.00005 0.00002 0.00007 2.06358 R29 2.61492 0.00012 -0.00014 0.00030 0.00016 2.61508 R30 2.63017 0.00005 -0.00021 0.00029 0.00008 2.63025 R31 2.04760 0.00015 0.00014 -0.00004 0.00010 2.04770 R32 2.58530 0.00019 -0.00009 0.00029 0.00020 2.58550 R33 2.78786 -0.00023 -0.00011 -0.00019 -0.00029 2.78756 R34 2.62087 -0.00029 0.00009 -0.00040 -0.00031 2.62056 R35 2.04612 -0.00009 -0.00009 -0.00001 -0.00009 2.04602 R36 2.61869 -0.00038 0.00002 -0.00038 -0.00036 2.61834 R37 2.04718 -0.00011 -0.00004 -0.00009 -0.00013 2.04706 R38 2.04323 -0.00008 0.00003 -0.00015 -0.00011 2.04312 R39 2.04095 -0.00015 -0.00014 -0.00002 -0.00016 2.04080 R40 2.64824 -0.00031 -0.00056 0.00039 -0.00017 2.64808 R41 2.64830 -0.00084 -0.00039 -0.00035 -0.00075 2.64755 R42 2.04193 -0.00015 -0.00008 -0.00011 -0.00019 2.04173 R43 2.61855 0.00018 -0.00006 0.00026 0.00020 2.61875 R44 2.04943 0.00006 0.00026 -0.00025 0.00001 2.04943 R45 2.62010 0.00035 0.00003 0.00030 0.00033 2.62043 R46 2.04732 0.00020 0.00021 0.00001 0.00021 2.04754 R47 2.64653 -0.00053 -0.00035 -0.00009 -0.00044 2.64609 R48 2.04875 -0.00003 0.00006 -0.00012 -0.00006 2.04869 R49 2.64436 -0.00027 -0.00026 0.00006 -0.00020 2.64417 R50 2.04901 -0.00008 0.00006 -0.00019 -0.00012 2.04889 R51 2.71705 0.00034 0.00032 -0.00001 0.00031 2.71735 A1 1.56104 -0.00034 -0.00061 0.00026 -0.00035 1.56068 A2 1.87867 -0.00043 0.00014 -0.00138 -0.00123 1.87743 A3 2.09728 0.00014 -0.00028 0.00047 0.00019 2.09747 A4 1.91314 -0.00010 -0.00049 0.00044 -0.00005 1.91309 A5 2.26442 -0.00004 0.00079 -0.00112 -0.00032 2.26410 A6 1.95113 -0.00008 0.00060 -0.00106 -0.00046 1.95067 A7 1.79462 -0.00083 -0.00025 -0.00133 -0.00158 1.79304 A8 1.79425 -0.00105 -0.00018 -0.00222 -0.00240 1.79185 A9 1.87316 0.00027 0.00038 -0.00248 -0.00210 1.87107 A10 1.90399 -0.00059 -0.00045 -0.00148 -0.00194 1.90206 A11 1.93030 -0.00038 -0.00084 0.00004 -0.00079 1.92951 A12 1.91993 -0.00010 0.00034 0.00026 0.00060 1.92053 A13 1.91100 -0.00057 -0.00167 0.00241 0.00073 1.91173 A14 1.92479 0.00133 0.00218 0.00115 0.00333 1.92811 A15 1.94107 -0.00005 -0.00093 0.00068 -0.00025 1.94081 A16 1.94890 -0.00002 -0.00013 -0.00066 -0.00079 1.94811 A17 1.85748 -0.00004 -0.00032 0.00069 0.00037 1.85784 A18 1.92104 -0.00005 -0.00038 -0.00007 -0.00045 1.92059 A19 1.91172 0.00009 0.00113 -0.00042 0.00072 1.91243 A20 1.88141 0.00007 0.00073 -0.00023 0.00049 1.88191 A21 1.92752 0.00038 0.00084 -0.00061 0.00023 1.92774 A22 1.89923 -0.00000 0.00009 0.00004 0.00012 1.89935 A23 1.87814 -0.00025 0.00046 -0.00080 -0.00034 1.87780 A24 1.89490 -0.00035 -0.00167 0.00103 -0.00064 1.89426 A25 1.95181 0.00020 0.00033 0.00038 0.00072 1.95253 A26 1.91165 0.00002 -0.00003 -0.00006 -0.00009 1.91156 A27 2.13152 0.00206 0.00143 0.00087 0.00230 2.13382 A28 2.11640 -0.00175 -0.00131 -0.00060 -0.00190 2.11450 A29 2.03526 -0.00031 -0.00012 -0.00028 -0.00039 2.03487 A30 1.91727 -0.00020 -0.00179 0.00168 -0.00011 1.91717 A31 1.92941 -0.00007 -0.00002 -0.00008 -0.00009 1.92932 A32 1.91858 0.00007 0.00041 -0.00028 0.00013 1.91871 A33 1.90322 0.00011 0.00065 -0.00064 0.00001 1.90323 A34 1.89932 0.00005 0.00032 -0.00040 -0.00007 1.89925 A35 1.89559 0.00004 0.00046 -0.00032 0.00014 1.89573 A36 1.98790 0.00036 0.00006 0.00054 0.00060 1.98850 A37 2.11392 -0.00005 0.00065 -0.00097 -0.00031 2.11361 A38 2.18135 -0.00031 -0.00071 0.00042 -0.00028 2.18107 A39 2.07400 0.00090 0.00027 0.00091 0.00119 2.07519 A40 2.04864 -0.00075 -0.00022 -0.00080 -0.00102 2.04762 A41 2.16047 -0.00015 -0.00003 -0.00011 -0.00013 2.16034 A42 2.12713 0.00030 0.00004 0.00037 0.00041 2.12754 A43 2.06261 -0.00035 -0.00156 0.00139 -0.00017 2.06244 A44 2.09340 0.00005 0.00153 -0.00176 -0.00024 2.09317 A45 2.00320 0.00003 -0.00027 0.00040 0.00013 2.00333 A46 2.07677 -0.00043 -0.00088 0.00028 -0.00060 2.07617 A47 2.20319 0.00040 0.00115 -0.00069 0.00046 2.20365 A48 2.04208 0.00019 0.00045 -0.00024 0.00021 2.04229 A49 2.11495 -0.00005 0.00016 -0.00024 -0.00008 2.11488 A50 2.12615 -0.00014 -0.00061 0.00048 -0.00013 2.12601 A51 2.06729 0.00007 0.00043 -0.00048 -0.00005 2.06724 A52 2.12504 0.00000 0.00046 -0.00050 -0.00004 2.12500 A53 2.09085 -0.00007 -0.00089 0.00098 0.00009 2.09095 A54 1.92384 0.00078 0.00048 0.00102 0.00149 1.92534 A55 2.13931 -0.00024 -0.00021 -0.00008 -0.00028 2.13903 A56 2.22000 -0.00054 -0.00026 -0.00096 -0.00122 2.21879 A57 1.92147 0.00002 0.00023 -0.00015 0.00008 1.92155 A58 2.11055 -0.00004 0.00054 -0.00085 -0.00031 2.11024 A59 2.25113 0.00002 -0.00078 0.00100 0.00023 2.25135 A60 2.06701 0.00000 0.00031 -0.00034 -0.00004 2.06697 A61 2.08205 0.00010 0.00047 -0.00038 0.00009 2.08214 A62 2.13412 -0.00010 -0.00078 0.00073 -0.00005 2.13408 A63 2.11701 0.00048 0.00085 -0.00014 0.00072 2.11773 A64 2.08560 -0.00037 -0.00088 0.00039 -0.00049 2.08511 A65 2.08057 -0.00011 0.00002 -0.00025 -0.00023 2.08034 A66 1.99874 0.00120 0.00044 0.00205 0.00249 2.00123 A67 2.12577 -0.00052 -0.00007 -0.00099 -0.00106 2.12471 A68 2.15867 -0.00068 -0.00038 -0.00105 -0.00143 2.15724 A69 2.10587 0.00011 0.00006 0.00011 0.00017 2.10604 A70 2.09981 -0.00010 -0.00050 0.00041 -0.00009 2.09972 A71 2.07743 -0.00001 0.00044 -0.00052 -0.00008 2.07735 A72 2.10528 -0.00004 -0.00051 0.00054 0.00003 2.10531 A73 2.07690 -0.00018 -0.00112 0.00090 -0.00023 2.07667 A74 2.10100 0.00021 0.00163 -0.00144 0.00020 2.10120 A75 2.08654 0.00015 0.00049 -0.00032 0.00017 2.08671 A76 2.10273 0.00010 0.00066 -0.00049 0.00017 2.10290 A77 2.09389 -0.00025 -0.00115 0.00081 -0.00034 2.09355 A78 2.08691 0.00029 0.00096 -0.00063 0.00033 2.08724 A79 2.10340 -0.00004 0.00021 -0.00026 -0.00004 2.10336 A80 2.09287 -0.00025 -0.00118 0.00089 -0.00029 2.09258 A81 2.10116 -0.00040 -0.00103 0.00056 -0.00047 2.10069 A82 2.09035 0.00014 0.00026 -0.00006 0.00020 2.09055 A83 2.09167 0.00027 0.00077 -0.00050 0.00027 2.09194 A84 3.13994 0.00011 0.00069 0.00128 0.00197 3.14191 A85 3.14101 0.00003 0.00032 -0.00003 0.00029 3.14130 D1 0.00651 -0.00000 -0.00059 0.00107 0.00048 0.00699 D2 -3.13940 0.00006 0.00184 -0.00028 0.00155 -3.13784 D3 -0.00621 -0.00001 0.00067 -0.00178 -0.00111 -0.00732 D4 3.12708 -0.00004 -0.00001 -0.00101 -0.00102 3.12607 D5 -2.88601 -0.00016 0.00316 -0.00282 0.00034 -2.88567 D6 -0.80639 -0.00045 0.00355 -0.00474 -0.00119 -0.80758 D7 1.31354 0.00058 0.00543 -0.00425 0.00118 1.31472 D8 3.03007 -0.00001 -0.00024 0.00038 0.00014 3.03021 D9 0.01383 0.00003 -0.00051 0.00202 0.00151 0.01534 D10 -1.02984 0.00026 0.00028 0.00365 0.00393 -1.02591 D11 1.04851 0.00005 -0.00122 0.00457 0.00336 1.05187 D12 3.11847 -0.00007 -0.00095 0.00408 0.00313 3.12160 D13 1.95799 0.00021 0.00048 0.00181 0.00229 1.96028 D14 -2.24685 0.00000 -0.00101 0.00272 0.00171 -2.24513 D15 -0.17689 -0.00011 -0.00074 0.00223 0.00149 -0.17540 D16 -0.01965 -0.00005 0.00060 -0.00243 -0.00183 -0.02148 D17 3.12988 -0.00007 -0.00115 -0.00002 -0.00118 3.12870 D18 -3.02020 -0.00003 0.00041 -0.00075 -0.00034 -3.02054 D19 0.12933 -0.00005 -0.00134 0.00165 0.00031 0.12964 D20 -0.00481 0.00002 0.00032 -0.00002 0.00029 -0.00452 D21 3.14129 -0.00004 -0.00222 0.00139 -0.00083 3.14046 D22 -0.00017 -0.00003 0.00023 -0.00143 -0.00120 -0.00138 D23 -3.13486 0.00001 0.00021 0.00003 0.00024 -3.13462 D24 -0.00390 -0.00001 0.00025 -0.00103 -0.00078 -0.00468 D25 3.13258 -0.00002 -0.00015 -0.00046 -0.00061 3.13197 D26 0.01595 0.00003 -0.00041 0.00163 0.00123 0.01718 D27 -3.13404 0.00005 0.00145 -0.00090 0.00054 -3.13350 D28 -0.00740 -0.00001 0.00009 -0.00034 -0.00026 -0.00765 D29 3.13942 0.00000 0.00050 -0.00093 -0.00043 3.13899 D30 -0.92377 0.00008 -0.00115 0.01026 0.00911 -0.91466 D31 1.22966 -0.00003 -0.00241 0.01018 0.00777 1.23743 D32 -3.00477 0.00002 -0.00180 0.00996 0.00816 -2.99661 D33 -2.99313 0.00069 -0.00102 0.01334 0.01233 -2.98081 D34 -0.83970 0.00058 -0.00228 0.01327 0.01098 -0.82871 D35 1.20905 0.00063 -0.00167 0.01305 0.01137 1.22043 D36 1.17218 -0.00053 -0.00287 0.01021 0.00734 1.17953 D37 -2.95756 -0.00065 -0.00413 0.01013 0.00600 -2.95157 D38 -0.90881 -0.00059 -0.00352 0.00991 0.00639 -0.90242 D39 1.28245 0.00014 0.00017 0.02092 0.02109 1.30354 D40 -0.79853 0.00013 0.00060 0.02060 0.02120 -0.77733 D41 -2.90972 0.00021 0.00154 0.01974 0.02128 -2.88843 D42 -2.95043 0.00006 0.00057 0.01719 0.01776 -2.93268 D43 1.25178 0.00005 0.00100 0.01687 0.01787 1.26964 D44 -0.85941 0.00013 0.00194 0.01601 0.01795 -0.84146 D45 -0.84083 0.00014 0.00012 0.02110 0.02121 -0.81961 D46 -2.92180 0.00014 0.00054 0.02078 0.02132 -2.90048 D47 1.25019 0.00022 0.00149 0.01992 0.02141 1.27160 D48 -3.01642 -0.00057 -0.01988 -0.00628 -0.02616 -3.04259 D49 0.12062 -0.00032 -0.01563 -0.00663 -0.02226 0.09836 D50 1.20611 -0.00033 -0.01883 -0.00474 -0.02357 1.18255 D51 -1.94003 -0.00007 -0.01458 -0.00510 -0.01967 -1.95970 D52 -0.90882 -0.00068 -0.01956 -0.00736 -0.02692 -0.93574 D53 2.22822 -0.00043 -0.01531 -0.00771 -0.02302 2.20520 D54 1.11183 -0.00004 0.00196 -0.00565 -0.00369 1.10814 D55 -0.98933 -0.00001 0.00232 -0.00589 -0.00357 -0.99290 D56 -3.08185 -0.00006 0.00150 -0.00527 -0.00377 -3.08562 D57 -1.05744 0.00005 0.00306 -0.00523 -0.00217 -1.05962 D58 3.12458 0.00008 0.00342 -0.00547 -0.00205 3.12252 D59 1.03206 0.00003 0.00259 -0.00485 -0.00225 1.02981 D60 -3.12306 -0.00006 0.00171 -0.00465 -0.00294 -3.12600 D61 1.05896 -0.00003 0.00207 -0.00489 -0.00282 1.05614 D62 -1.03355 -0.00008 0.00125 -0.00427 -0.00302 -1.03657 D63 1.86614 -0.00000 -0.00011 -0.00090 -0.00101 1.86513 D64 -1.28027 0.00006 0.00259 -0.00241 0.00019 -1.28008 D65 -2.25230 -0.00012 -0.00167 -0.00054 -0.00222 -2.25452 D66 0.88447 -0.00005 0.00103 -0.00205 -0.00102 0.88345 D67 -0.16813 0.00001 -0.00008 -0.00123 -0.00131 -0.16945 D68 2.96864 0.00007 0.00262 -0.00274 -0.00012 2.96853 D69 0.00959 -0.00029 -0.00105 -0.00109 -0.00214 0.00745 D70 3.13844 0.00007 0.00202 -0.00069 0.00133 3.13977 D71 -3.12766 -0.00053 -0.00511 -0.00075 -0.00586 -3.13352 D72 0.00120 -0.00017 -0.00205 -0.00035 -0.00240 -0.00120 D73 -3.14124 -0.00004 -0.00193 0.00114 -0.00079 3.14115 D74 0.01001 -0.00015 -0.00303 0.00154 -0.00150 0.00851 D75 -0.00396 0.00020 0.00209 0.00081 0.00290 -0.00105 D76 -3.13589 0.00010 0.00099 0.00121 0.00219 -3.13370 D77 3.13114 0.00039 0.00366 0.00017 0.00383 3.13498 D78 -0.00744 0.00031 0.00299 -0.00006 0.00293 -0.00451 D79 0.00212 0.00003 0.00064 -0.00024 0.00040 0.00252 D80 -3.13647 -0.00006 -0.00004 -0.00046 -0.00050 -3.13697 D81 0.00328 -0.00010 -0.00077 -0.00068 -0.00145 0.00183 D82 -3.13840 -0.00008 -0.00107 0.00014 -0.00093 -3.13933 D83 3.13505 0.00001 0.00034 -0.00106 -0.00072 3.13432 D84 -0.00663 0.00002 0.00004 -0.00024 -0.00021 -0.00684 D85 0.00504 0.00003 -0.00066 0.00220 0.00154 0.00657 D86 -3.12740 0.00005 0.00009 0.00136 0.00145 -3.12595 D87 3.13914 -0.00001 -0.00065 0.00062 -0.00003 3.13910 D88 0.00670 0.00001 0.00010 -0.00023 -0.00013 0.00658 D89 -2.95082 -0.00002 0.00017 -0.00104 -0.00087 -2.95169 D90 0.19136 -0.00003 0.00035 -0.00168 -0.00134 0.19002 D91 0.19855 0.00003 0.00016 0.00060 0.00076 0.19930 D92 -2.94246 0.00001 0.00034 -0.00004 0.00029 -2.94217 D93 3.14144 -0.00004 -0.00026 -0.00033 -0.00059 3.14086 D94 -0.00288 0.00009 0.00083 0.00039 0.00122 -0.00166 D95 -0.00318 0.00005 0.00043 -0.00010 0.00032 -0.00285 D96 3.13568 0.00017 0.00151 0.00062 0.00213 3.13781 D97 3.13913 0.00007 0.00033 0.00078 0.00111 3.14024 D98 0.00030 -0.00006 -0.00076 0.00005 -0.00071 -0.00042 D99 -0.00237 0.00006 0.00063 -0.00002 0.00060 -0.00177 D100 -3.14121 -0.00007 -0.00047 -0.00075 -0.00122 3.14076 D101 -3.13287 -0.00001 0.00044 -0.00071 -0.00027 -3.13315 D102 0.02192 0.00001 0.00093 -0.00097 -0.00004 0.02188 D103 0.00814 0.00001 0.00026 -0.00008 0.00019 0.00832 D104 -3.12026 0.00003 0.00075 -0.00033 0.00042 -3.11984 D105 3.13470 0.00000 -0.00051 0.00072 0.00021 3.13491 D106 -0.00396 -0.00001 -0.00077 0.00085 0.00008 -0.00388 D107 -0.00633 -0.00001 -0.00034 0.00009 -0.00024 -0.00657 D108 3.13820 -0.00002 -0.00059 0.00022 -0.00037 3.13783 D109 -0.00450 -0.00000 0.00002 -0.00008 -0.00005 -0.00456 D110 -3.13947 0.00001 0.00011 0.00001 0.00012 -3.13935 D111 3.12406 -0.00002 -0.00047 0.00018 -0.00029 3.12377 D112 -0.01091 -0.00001 -0.00038 0.00027 -0.00011 -0.01102 D113 0.00092 0.00001 0.00012 0.00004 0.00016 0.00109 D114 -3.13869 -0.00000 0.00001 -0.00011 -0.00009 -3.13878 D115 3.13954 0.00002 0.00038 -0.00008 0.00029 3.13983 D116 -0.00007 0.00001 0.00027 -0.00023 0.00004 -0.00003 D117 -0.00101 -0.00000 -0.00024 0.00021 -0.00003 -0.00104 D118 -3.13965 0.00001 -0.00018 0.00040 0.00023 -3.13942 D119 3.13399 -0.00001 -0.00032 0.00012 -0.00020 3.13379 D120 -0.00465 -0.00000 -0.00026 0.00031 0.00006 -0.00459 D121 0.00279 0.00000 0.00016 -0.00019 -0.00003 0.00277 D122 3.14143 -0.00001 0.00010 -0.00038 -0.00028 3.14115 D123 -3.14077 0.00001 0.00028 -0.00005 0.00023 -3.14054 D124 -0.00213 0.00000 0.00022 -0.00024 -0.00003 -0.00216 Item Value Threshold Converged? Maximum Force 0.002057 0.000002 NO RMS Force 0.000354 0.000001 NO Maximum Displacement 0.112455 0.000006 NO RMS Displacement 0.018257 0.000004 NO Predicted change in Energy=-7.186188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751629 -1.557506 2.607701 2 9 0 -3.545872 -0.907617 1.746772 3 9 0 -6.950904 -0.969770 -1.461298 4 8 0 -0.787519 0.291302 -1.244534 5 7 0 -2.196742 2.000751 0.771219 6 7 0 1.569152 -1.039307 0.236031 7 7 0 -2.004287 2.738320 -0.341790 8 7 0 -3.830169 3.454401 0.769189 9 7 0 8.699144 0.791453 -1.711316 10 6 0 -1.503946 -0.184045 -0.131181 11 6 0 -0.866932 -1.542821 0.280102 12 6 0 -1.371222 0.835554 1.025500 13 6 0 -2.978007 -0.397327 -0.491102 14 6 0 -0.778165 -2.496667 -0.914067 15 6 0 0.497243 -1.353785 0.892747 16 6 0 -3.932010 -0.753270 0.460340 17 6 0 -3.431072 -0.241231 -1.802078 18 6 0 2.666817 -0.935034 1.067282 19 6 0 -5.270613 -0.951661 0.170846 20 6 0 -4.766174 -0.431552 -2.146436 21 6 0 -3.295278 2.429659 1.411389 22 6 0 2.410219 -1.177214 2.389193 23 6 0 -5.661200 -0.783805 -1.149123 24 6 0 3.972693 -0.574013 0.483913 25 6 0 -3.006678 3.599054 -0.297903 26 6 0 5.155702 -0.672148 1.228565 27 6 0 4.034689 -0.123413 -0.841219 28 6 0 6.373904 -0.319810 0.669785 29 6 0 5.248446 0.229876 -1.411161 30 6 0 6.421312 0.133414 -0.654239 31 6 0 7.683174 0.497732 -1.239653 32 1 0 -1.521287 -1.972956 1.045283 33 1 0 -0.327073 1.150967 1.092403 34 1 0 -1.685303 0.411109 1.978897 35 1 0 -0.114680 -2.079686 -1.672420 36 1 0 -1.765981 -2.654701 -1.352621 37 1 0 -0.381670 -3.461549 -0.591183 38 1 0 -1.016183 1.230046 -1.362088 39 1 0 -2.709281 0.028055 -2.564104 40 1 0 -5.977080 -1.223697 0.944899 41 1 0 -5.114845 -0.311786 -3.165028 42 1 0 -3.650337 1.975405 2.326001 43 1 0 3.087668 -1.146368 3.229664 44 1 0 -3.140747 4.354571 -1.058540 45 1 0 5.131120 -1.037905 2.249245 46 1 0 3.118327 -0.052199 -1.414983 47 1 0 7.287622 -0.398846 1.247878 48 1 0 5.293995 0.580835 -2.436002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430809 0.000000 3 F 8.731048 4.678655 0.000000 4 O 4.541672 4.241914 6.294808 0.000000 5 N 4.972600 3.351188 6.034085 2.995228 0.000000 6 N 2.561581 5.335087 8.687756 3.084880 4.869327 7 N 5.894802 4.475648 6.282694 2.878084 1.349012 8 N 7.035070 4.479251 5.855539 4.828871 2.186592 9 N 9.345293 12.836885 15.750822 9.511299 11.240361 10 C 3.804667 2.867006 5.661795 1.406691 2.463255 11 C 2.835079 3.119507 6.354178 2.386384 3.816608 12 C 3.568837 2.878886 6.369945 2.406236 1.450457 13 C 4.985858 2.364518 4.129513 2.416631 2.820392 14 C 3.952866 4.155159 6.382286 2.807502 5.007926 15 C 1.745647 4.156346 7.820735 2.987456 4.304096 16 C 5.214828 1.351973 3.585148 3.726332 3.269929 17 C 6.218820 3.612698 3.610556 2.753692 3.629313 18 C 2.535411 6.249798 9.944621 4.333685 5.688647 19 C 6.524776 2.336709 2.342563 4.862755 4.304168 20 C 7.369922 4.107657 2.352049 4.143144 4.585934 21 C 5.805696 3.363435 5.759518 4.232653 1.341850 22 C 1.715602 5.996700 10.124225 5.058264 5.825925 23 C 7.472397 3.588335 1.339915 4.991766 4.841894 24 C 3.981581 7.631181 11.102497 5.137696 6.691330 25 C 7.011242 4.978103 6.146915 4.094143 2.086526 26 C 4.699121 8.720171 12.405396 6.508942 7.836581 27 C 4.972943 8.048452 11.035582 4.856783 6.778109 28 C 6.074322 9.995368 13.509792 7.438014 8.879824 29 C 6.290258 9.413101 12.258295 6.038577 7.957990 30 C 6.756091 10.305017 13.441894 7.234682 8.932510 31 C 8.189777 11.704068 14.709144 8.473209 10.193891 32 H 2.789247 2.392902 6.063833 3.302808 4.040012 33 H 3.285658 3.876420 7.409052 2.532254 2.078691 34 H 3.195227 2.292299 6.439590 3.348265 2.060830 35 H 4.398023 4.983744 6.928957 2.501476 5.191948 36 H 4.819372 3.978260 5.452910 3.106123 5.135122 37 H 3.891350 4.690499 7.079612 3.830858 5.915011 38 H 5.162832 4.542460 6.330083 0.973317 2.557089 39 H 6.421797 4.489880 4.494797 2.346004 3.908786 40 H 6.939155 2.579473 2.608178 5.832699 4.971738 41 H 8.324166 5.190614 2.589740 4.772605 5.418228 42 H 5.651382 2.942488 5.823352 4.876541 2.128598 43 H 2.452132 6.801458 11.081933 6.091175 6.623693 44 H 7.971485 5.977000 6.559582 4.699196 3.127240 45 H 4.424750 8.692505 12.639148 7.000254 8.069421 46 H 4.903998 7.425631 10.111058 3.924625 6.102791 47 H 6.775752 10.856903 14.505213 8.479170 9.794817 48 H 7.116497 9.892135 12.381114 6.203889 8.271250 6 7 8 9 10 6 N 0.000000 7 N 5.231998 0.000000 8 N 7.044880 2.254083 0.000000 9 N 7.614501 10.964913 13.047140 0.000000 10 C 3.210958 2.972358 4.411379 10.370702 0.000000 11 C 2.487966 4.473085 5.830284 10.046113 1.556025 12 C 3.575495 2.427090 3.601454 10.435726 1.547613 13 C 4.649464 3.286747 4.141295 11.800761 1.532282 14 C 2.992745 5.407029 6.896614 10.063137 2.547134 15 C 1.295825 4.952480 6.469963 8.868730 2.534064 16 C 5.513158 4.068259 4.220220 12.909233 2.563086 17 C 5.458301 3.611908 4.519777 12.174432 2.551271 18 C 1.380841 6.107227 7.846453 6.862239 4.404040 19 C 6.840637 4.954557 4.674000 14.203347 3.855934 20 C 6.795725 4.575244 4.947485 13.527744 3.842479 21 C 6.089160 2.198992 1.322355 12.502046 3.524180 22 C 2.315712 6.502117 7.938432 7.761468 4.760185 23 C 7.366269 5.141027 4.999499 14.457419 4.321884 24 C 2.460682 6.883141 8.786021 5.387287 5.524852 25 C 6.537408 1.321960 1.355636 12.120504 4.074045 26 C 3.739422 8.084723 9.898753 4.831253 6.814548 27 C 2.842218 6.701356 8.789207 4.832306 5.584291 28 C 4.877649 8.976053 10.880149 3.508744 7.919628 29 C 4.226260 7.748418 9.877891 3.508957 6.885091 30 C 5.070633 8.824618 10.869589 2.595947 7.948842 31 C 6.474673 9.983651 12.055472 1.157987 9.278831 32 H 3.328273 4.934914 5.904521 10.940658 2.141160 33 H 3.020984 2.718390 4.204992 9.458471 2.159733 34 H 3.966455 3.302006 3.914775 11.027197 2.199892 35 H 2.749520 5.343628 7.098762 9.269760 2.810504 36 H 4.031925 5.492107 6.788525 11.023769 2.768522 37 H 3.218267 6.413537 7.846854 10.089792 3.494730 38 H 3.793139 2.071774 4.172363 9.731490 1.937189 39 H 5.223505 3.575085 4.909896 11.465696 2.723405 40 H 7.581696 5.756407 5.150213 15.050178 4.716752 41 H 7.534739 5.191280 5.595768 13.934012 4.717959 42 H 6.379618 3.226241 2.154863 13.046507 3.912539 43 H 3.358451 7.333082 8.664726 7.723801 5.770985 44 H 7.276881 2.101795 2.150861 12.381638 4.913060 45 H 4.091534 8.478641 10.132920 5.635901 7.100676 46 H 2.469853 5.931266 8.083839 5.651997 4.799057 47 H 5.842510 9.935211 11.776329 3.487984 8.901664 48 H 4.862003 7.893376 10.088657 3.487774 7.218674 11 12 13 14 15 11 C 0.000000 12 C 2.542950 0.000000 13 C 2.522608 2.530184 0.000000 14 C 1.530929 3.900940 3.070087 0.000000 15 C 1.507330 2.881318 3.860986 2.489463 0.000000 16 C 3.170265 3.066171 1.393578 3.856834 4.490643 17 C 3.550271 3.660279 1.395812 3.593532 4.891985 18 C 3.671028 4.409364 5.880623 4.269936 2.216499 19 C 4.444526 4.373764 2.449796 4.873004 5.826749 20 C 4.725156 4.815853 2.436975 4.657000 6.147415 21 C 4.791375 2.528255 3.422278 6.001025 5.382069 22 C 3.914289 4.495575 6.159327 4.776849 2.435160 23 C 5.060019 5.074960 2.789602 5.180075 6.513105 24 C 4.939848 5.553164 7.020976 5.312401 3.585239 25 C 5.599240 3.473189 4.001151 6.519490 6.182696 26 C 6.158716 6.701877 8.318053 6.567383 4.720026 27 C 5.224746 5.798977 7.026771 5.366676 4.127224 28 C 7.353728 7.838902 9.424007 7.641950 5.971094 29 C 6.587919 7.079842 8.301471 6.633339 5.512704 30 C 7.536661 8.002382 9.415705 7.669245 6.300756 31 C 8.920640 9.339547 10.724842 8.981464 7.720935 32 H 1.094851 2.812586 2.639151 2.159990 2.116862 33 H 2.864922 1.092799 3.454295 4.187439 2.644455 34 H 2.715415 1.089847 2.902679 4.200869 3.009665 35 H 2.160197 4.166088 3.524838 1.090497 2.735227 36 H 2.170334 4.241835 2.703138 1.092284 3.443289 37 H 2.162437 4.696592 4.017517 1.091998 2.723454 38 H 3.226121 2.445864 2.693643 3.761086 3.748456 39 H 3.735159 3.915062 2.133191 3.581348 4.913359 40 H 5.163081 5.045883 3.426284 5.666121 6.475840 41 H 5.606169 5.735122 3.423927 5.352319 7.003345 42 H 4.930615 2.860932 3.744056 6.224696 5.508189 43 H 4.949339 5.354256 7.155248 5.825675 3.494925 44 H 6.460761 4.456223 4.788425 7.248595 7.044703 45 H 6.333174 6.876616 8.583576 6.859605 4.838665 46 H 4.580127 5.186532 6.175594 4.626985 3.726906 47 H 8.291081 8.749216 10.411878 8.609982 6.866387 48 H 7.060040 7.514785 8.553681 6.975560 6.150785 16 17 18 19 20 16 C 0.000000 17 C 2.373112 0.000000 18 C 6.629173 6.774868 0.000000 19 C 1.383843 2.789454 7.987908 0.000000 20 C 2.755834 1.391871 8.113621 2.427915 0.000000 21 C 3.382449 4.180725 6.854645 4.107824 4.796685 22 C 6.642595 7.250069 1.368189 7.997944 8.522240 23 C 2.362499 2.386254 8.619234 1.386742 1.385564 24 C 7.906771 7.755787 1.475116 9.256313 9.127258 25 C 4.513746 4.146136 7.389874 5.104325 4.770607 26 C 9.120486 9.116094 2.507921 10.483556 10.482946 27 C 8.096856 7.528261 2.484387 9.396750 8.902457 28 C 10.317152 10.112064 3.778756 11.672315 11.491081 29 C 9.420715 8.701080 3.763575 10.702774 10.063336 30 C 10.450827 9.926095 4.266315 11.771120 11.300694 31 C 11.805400 11.152975 5.704261 13.110714 12.516872 32 H 2.764304 3.841043 4.314856 3.983105 4.805444 33 H 4.125675 4.466659 3.649029 5.450587 5.718398 34 H 2.951183 4.215332 4.645869 4.240357 5.217300 35 H 4.569470 3.794098 4.068529 5.590502 4.957563 36 H 3.404988 2.966374 5.335062 4.183747 3.817550 37 H 4.587526 4.597344 4.292675 5.548152 5.551898 38 H 3.969488 2.861807 4.914661 5.020947 4.175949 39 H 3.354520 1.083597 6.558730 3.873012 2.148603 40 H 2.153697 3.872115 8.649582 1.082708 3.413230 41 H 3.838920 2.167418 8.880042 3.400259 1.083256 42 H 3.317484 4.690692 7.068343 3.979661 5.200119 43 H 7.556425 8.284423 2.213069 8.902535 9.544436 44 H 5.387313 4.664604 8.137988 5.848403 5.170349 45 H 9.242376 9.505737 2.735033 10.607696 10.846479 46 H 7.329093 6.563551 2.672994 8.584766 7.927440 47 H 11.252821 11.145289 4.655314 12.616452 12.522637 48 H 9.761547 8.786606 4.633888 10.988864 10.115127 21 22 23 24 25 21 C 0.000000 22 C 6.820435 0.000000 23 C 4.741325 8.821693 0.000000 24 C 7.918691 2.536782 9.773572 0.000000 25 C 2.091041 7.705582 5.194278 8.169293 0.000000 26 C 9.004094 3.023215 11.075705 1.401302 9.337972 27 C 8.082131 3.766293 9.723229 1.401021 7.983283 28 C 10.079813 4.404804 12.180618 2.421772 10.212210 29 C 9.262886 4.947537 10.959771 2.421795 8.985420 30 C 10.195670 5.202796 12.127378 2.791340 10.051101 31 C 11.458044 6.616496 13.406075 4.229301 11.170408 32 H 4.760683 4.230372 4.834085 5.697016 5.920965 33 H 3.247622 3.820322 6.100877 4.672666 3.886691 34 H 2.643602 4.411850 5.198085 5.934506 4.134349 35 H 6.321414 4.866855 5.719880 4.860396 6.519282 36 H 5.985751 5.798688 4.326013 6.374519 6.462291 37 H 6.870644 4.679260 5.946011 5.334245 7.538488 38 H 3.784907 5.622031 5.067261 5.617048 3.272119 39 H 4.681415 7.224756 3.372701 7.368967 4.239829 40 H 4.555951 8.510872 2.162918 9.981612 5.798860 41 H 5.636483 9.392812 2.141303 9.796269 5.287670 42 H 1.081171 6.831789 4.871684 8.246418 3.152048 43 H 7.538972 1.079944 9.790195 2.941089 8.491397 44 H 3.135237 8.561585 5.723967 8.790401 1.080439 45 H 9.150420 2.728056 11.317581 2.161838 9.706343 46 H 7.435209 4.029743 8.813968 2.146634 7.217701 47 H 10.955590 5.069272 13.174437 3.406329 11.151020 48 H 9.591464 5.889771 11.114612 3.406673 9.087480 26 27 28 29 30 26 C 0.000000 27 C 2.416979 0.000000 28 C 1.385782 2.791708 0.000000 29 C 2.791128 1.386670 2.428816 0.000000 30 C 2.407415 2.407674 1.400250 1.399232 0.000000 31 C 3.721401 3.722366 2.455304 2.455415 1.437961 32 H 6.804989 6.152119 8.075143 7.530994 8.391070 33 H 5.779543 4.938411 6.873491 6.180830 7.044634 34 H 6.966764 6.399772 8.197490 7.720247 8.528056 35 H 6.178496 4.662099 7.119327 5.845122 6.975221 36 H 7.648708 6.349545 8.706295 7.584616 8.677159 37 H 6.461790 5.541651 7.556345 6.782123 7.694693 38 H 6.958591 5.254946 7.819459 6.344156 7.551158 39 H 8.759714 6.962212 9.647969 8.043347 9.328795 40 H 11.150046 10.229192 12.387070 11.561848 12.574542 41 H 11.176657 9.441903 12.111862 10.524602 11.814617 42 H 9.260682 8.572978 10.416164 9.808241 10.663624 43 H 2.916514 4.302950 4.246826 5.300968 5.275958 44 H 9.966436 8.460878 10.740835 9.355000 10.460144 45 H 1.084514 3.404324 2.134213 3.875513 3.386267 46 H 3.394639 1.083510 3.875133 2.148717 3.394539 47 H 2.149453 3.875792 1.084121 3.409401 2.156813 48 H 3.875324 2.150616 3.409293 1.084226 2.155390 31 32 33 34 35 31 C 0.000000 32 H 9.800374 0.000000 33 H 8.368349 3.344736 0.000000 34 H 9.906308 2.565600 1.782709 0.000000 35 H 8.224165 3.062000 4.257520 4.690739 0.000000 36 H 9.961783 2.504913 4.746757 4.528212 1.777557 37 H 9.007670 2.488505 4.910473 4.827240 1.774797 38 H 8.730984 4.038537 2.550618 3.504363 3.444319 39 H 10.487034 4.294537 4.506206 4.672699 3.459714 40 H 13.940521 4.519464 6.130527 4.707557 6.476944 41 H 12.967331 5.779261 6.571768 6.224492 5.509536 42 H 11.972714 4.665045 3.639443 2.535520 6.703134 43 H 6.617895 5.166937 4.637466 5.174109 5.929296 44 H 11.491966 6.861948 4.775605 5.186062 7.136778 45 H 4.587327 6.824834 5.993439 6.973977 6.631982 46 H 4.601194 5.591801 4.427796 5.899826 3.824829 47 H 2.673597 8.950740 7.772366 9.039016 8.133108 48 H 2.673262 8.067792 6.661164 8.260190 6.075788 36 37 38 39 40 36 H 0.000000 37 H 1.774010 0.000000 38 H 3.956456 4.796662 0.000000 39 H 3.091065 4.635464 2.399210 0.000000 40 H 5.005968 6.219015 5.996127 4.955653 0.000000 41 H 4.470901 6.240884 4.735702 2.502667 4.297270 42 H 6.206524 6.982451 4.593074 5.347045 4.189920 43 H 6.843267 5.656433 6.600994 8.279592 9.348571 44 H 7.148871 8.301968 3.790591 4.601264 6.570816 45 H 7.947167 6.658298 7.481621 9.261559 11.186060 46 H 5.534742 4.955027 4.329102 5.940365 9.469313 47 H 9.686031 8.460516 8.855415 10.707545 13.293777 48 H 7.841280 7.208148 6.433748 8.023366 11.904787 41 42 43 44 45 41 H 0.000000 42 H 6.125964 0.000000 43 H 10.434071 7.480828 0.000000 44 H 5.487189 4.168361 9.351053 0.000000 45 H 11.611261 9.284391 2.269071 10.413646 0.000000 46 H 8.421114 7.995059 4.771885 7.663074 4.295290 47 H 13.164441 11.244482 4.703816 11.690399 2.462039 48 H 10.472450 10.228518 6.320671 9.342557 4.959676 46 47 48 46 H 0.000000 47 H 4.959235 0.000000 48 H 2.485305 4.301778 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2907512 0.0617554 0.0597971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3788141583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.001775 -0.002249 0.000302 Rot= 1.000000 -0.000096 0.000107 -0.000004 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= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3392 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1623 869. Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1794.87831997 A.U. after 10 cycles NFock= 10 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 -0.000203218 0.000036120 -0.000023321 2 9 0.000325009 0.000086689 0.000089420 3 9 0.000200082 0.000015551 0.000072626 4 8 0.000031995 0.000395183 0.000033464 5 7 0.000208983 0.000218243 -0.000129483 6 7 0.000052163 -0.000002218 0.000260945 7 7 0.000417844 -0.000379439 -0.000001966 8 7 0.000004208 -0.000218589 0.000032774 9 7 -0.000246925 -0.000083332 0.000141692 10 6 0.000014781 -0.000192396 0.000009597 11 6 0.000052796 0.000149510 -0.000341004 12 6 -0.000395193 0.000208358 -0.000100344 13 6 0.000000199 -0.000104424 -0.000214576 14 6 0.000039671 0.000078039 0.000013857 15 6 0.000330242 -0.000110336 -0.000044940 16 6 0.000020027 -0.000019094 -0.000148417 17 6 0.000125582 -0.000112750 0.000226931 18 6 -0.000168365 0.000138373 -0.000252010 19 6 0.000028827 0.000016758 -0.000127697 20 6 -0.000073194 -0.000063300 0.000111872 21 6 -0.000004058 0.000590546 -0.000196299 22 6 0.000086047 -0.000097757 0.000059405 23 6 -0.000244752 0.000008074 -0.000137327 24 6 0.000071436 0.000029718 -0.000121926 25 6 -0.000186097 -0.000255150 0.000391697 26 6 -0.000113498 0.000108368 -0.000293316 27 6 -0.000114837 -0.000115329 0.000309236 28 6 -0.000254091 0.000044651 -0.000228473 29 6 0.000160816 -0.000090271 0.000373714 30 6 0.000065215 -0.000015878 0.000047271 31 6 0.000433235 0.000151729 -0.000236140 32 1 -0.000157624 -0.000061219 0.000143407 33 1 0.000051542 -0.000171601 -0.000017588 34 1 -0.000112516 -0.000067745 0.000139796 35 1 -0.000007706 0.000058507 0.000112283 36 1 -0.000135660 0.000054053 -0.000014908 37 1 0.000018602 -0.000034040 0.000006383 38 1 -0.000190954 -0.000163513 0.000036164 39 1 0.000087229 -0.000006022 0.000031541 40 1 0.000023643 0.000019347 -0.000055311 41 1 -0.000011983 0.000005447 0.000069949 42 1 -0.000102181 0.000017702 -0.000037268 43 1 -0.000043520 0.000013630 -0.000075600 44 1 -0.000010324 0.000001030 0.000053801 45 1 -0.000040937 -0.000057402 0.000055276 46 1 -0.000164098 -0.000059518 0.000041782 47 1 0.000054771 0.000036738 -0.000098378 48 1 0.000076787 -0.000001045 0.000031411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590546 RMS 0.000160617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547390 RMS 0.000144642 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.15D-05 DEPred=-7.19D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 5.0454D-01 2.7042D-01 Trust test= 7.17D-01 RLast= 9.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00239 0.00345 0.00520 0.00684 0.00872 Eigenvalues --- 0.01014 0.01099 0.01252 0.01428 0.01504 Eigenvalues --- 0.01576 0.01591 0.01701 0.01734 0.01787 Eigenvalues --- 0.01999 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 0.02329 0.02389 0.02493 Eigenvalues --- 0.02558 0.02567 0.02643 0.03948 0.04579 Eigenvalues --- 0.04818 0.05188 0.05446 0.05649 0.05717 Eigenvalues --- 0.05785 0.06475 0.07279 0.09164 0.12635 Eigenvalues --- 0.13736 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 0.16171 0.16781 Eigenvalues --- 0.17136 0.18099 0.19491 0.21614 0.22043 Eigenvalues --- 0.22282 0.22499 0.23263 0.23635 0.23816 Eigenvalues --- 0.23976 0.24304 0.24648 0.24831 0.24924 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25501 Eigenvalues --- 0.26157 0.27235 0.28211 0.29164 0.29546 Eigenvalues --- 0.29792 0.31763 0.32537 0.32952 0.34327 Eigenvalues --- 0.34453 0.34559 0.34579 0.34806 0.35197 Eigenvalues --- 0.35369 0.35462 0.35470 0.35482 0.35536 Eigenvalues --- 0.35623 0.35703 0.35777 0.35861 0.35999 Eigenvalues --- 0.36068 0.38322 0.39828 0.41894 0.42477 Eigenvalues --- 0.42995 0.43461 0.45047 0.45699 0.46149 Eigenvalues --- 0.46553 0.46740 0.47340 0.47519 0.47675 Eigenvalues --- 0.47874 0.48127 0.48216 0.49508 0.51905 Eigenvalues --- 0.52735 0.53532 0.54984 0.56766 0.59624 Eigenvalues --- 0.61511 0.65272 1.29522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.40263878D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29763 0.35332 0.25170 0.09735 Iteration 1 RMS(Cart)= 0.01850163 RMS(Int)= 0.00008893 Iteration 2 RMS(Cart)= 0.00019683 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29879 -0.00008 0.00109 -0.00172 -0.00063 3.29816 R2 3.24202 0.00014 0.00081 -0.00091 -0.00011 3.24191 R3 2.55486 0.00017 0.00071 -0.00084 -0.00013 2.55473 R4 2.53207 -0.00021 -0.00114 0.00144 0.00029 2.53237 R5 2.65826 -0.00006 -0.00043 0.00033 -0.00009 2.65817 R6 1.83930 -0.00012 -0.00001 -0.00008 -0.00009 1.83921 R7 2.54926 -0.00037 0.00033 -0.00096 -0.00063 2.54863 R8 2.74097 -0.00022 -0.00075 0.00086 0.00012 2.74108 R9 2.53573 0.00015 0.00054 -0.00053 0.00001 2.53574 R10 2.44875 -0.00027 -0.00086 0.00098 0.00011 2.44887 R11 2.60941 -0.00039 -0.00006 -0.00045 -0.00051 2.60890 R12 2.49814 0.00012 -0.00005 0.00025 0.00020 2.49834 R13 2.49889 -0.00045 -0.00074 0.00051 -0.00023 2.49866 R14 2.56178 -0.00020 -0.00017 -0.00007 -0.00024 2.56154 R15 2.18828 -0.00030 -0.00015 0.00008 -0.00007 2.18821 R16 2.94046 -0.00026 0.00127 -0.00264 -0.00137 2.93909 R17 2.92457 0.00004 0.00027 -0.00030 -0.00003 2.92454 R18 2.89559 -0.00042 -0.00042 0.00007 -0.00035 2.89524 R19 2.89304 -0.00020 0.00014 -0.00062 -0.00048 2.89256 R20 2.84844 -0.00004 0.00006 -0.00027 -0.00021 2.84823 R21 2.06897 0.00022 0.00029 -0.00001 0.00028 2.06925 R22 2.06509 -0.00000 0.00009 -0.00013 -0.00003 2.06506 R23 2.05951 0.00018 0.00017 -0.00010 0.00007 2.05959 R24 2.63348 -0.00041 -0.00064 0.00066 0.00001 2.63349 R25 2.63770 -0.00036 0.00004 -0.00053 -0.00049 2.63722 R26 2.06074 -0.00006 -0.00018 0.00020 0.00002 2.06076 R27 2.06412 0.00012 0.00009 0.00004 0.00013 2.06425 R28 2.06358 0.00004 -0.00001 0.00008 0.00008 2.06365 R29 2.61508 -0.00001 -0.00023 0.00035 0.00012 2.61521 R30 2.63025 0.00009 -0.00023 0.00043 0.00020 2.63045 R31 2.04770 0.00003 0.00005 0.00001 0.00006 2.04776 R32 2.58550 0.00007 -0.00021 0.00042 0.00020 2.58571 R33 2.78756 -0.00009 0.00011 -0.00035 -0.00024 2.78732 R34 2.62056 -0.00004 0.00029 -0.00052 -0.00023 2.62033 R35 2.04602 -0.00006 -0.00001 -0.00009 -0.00010 2.04592 R36 2.61834 -0.00007 0.00027 -0.00053 -0.00026 2.61807 R37 2.04706 -0.00006 0.00005 -0.00019 -0.00014 2.04692 R38 2.04312 -0.00001 0.00011 -0.00019 -0.00008 2.04303 R39 2.04080 -0.00008 -0.00001 -0.00014 -0.00015 2.04065 R40 2.64808 -0.00023 -0.00036 0.00021 -0.00015 2.64792 R41 2.64755 -0.00044 0.00017 -0.00090 -0.00073 2.64682 R42 2.04173 -0.00003 0.00006 -0.00018 -0.00012 2.04161 R43 2.61875 0.00006 -0.00018 0.00037 0.00019 2.61893 R44 2.04943 0.00007 0.00021 -0.00020 0.00002 2.04945 R45 2.62043 0.00019 -0.00020 0.00054 0.00035 2.62077 R46 2.04754 0.00011 0.00003 0.00016 0.00020 2.04773 R47 2.64609 -0.00029 -0.00000 -0.00042 -0.00042 2.64567 R48 2.04869 -0.00001 0.00009 -0.00016 -0.00006 2.04863 R49 2.64417 -0.00020 -0.00009 -0.00013 -0.00022 2.64395 R50 2.04889 -0.00003 0.00014 -0.00026 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Maximum Force 0.000547 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.144908 0.000006 NO RMS Displacement 0.018527 0.000004 NO Predicted change in Energy=-2.210701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749756 -1.569164 2.608192 2 9 0 -3.552070 -0.927806 1.748733 3 9 0 -6.952321 -0.982490 -1.464655 4 8 0 -0.792251 0.290321 -1.233122 5 7 0 -2.180558 2.004080 0.771979 6 7 0 1.563960 -1.041414 0.237354 7 7 0 -1.962111 2.735795 -0.339688 8 7 0 -3.791314 3.483393 0.747369 9 7 0 8.685773 0.811954 -1.715837 10 6 0 -1.509404 -0.190422 -0.122619 11 6 0 -0.870911 -1.549457 0.282725 12 6 0 -1.377668 0.825541 1.037348 13 6 0 -2.982402 -0.404566 -0.485580 14 6 0 -0.781787 -2.497635 -0.915598 15 6 0 0.493630 -1.360802 0.894397 16 6 0 -3.936908 -0.767531 0.462709 17 6 0 -3.433460 -0.244584 -1.796506 18 6 0 2.661990 -0.937659 1.067739 19 6 0 -5.274644 -0.967688 0.170130 20 6 0 -4.767713 -0.436184 -2.143852 21 6 0 -3.280160 2.451646 1.397388 22 6 0 2.407250 -1.184630 2.389234 23 6 0 -5.663454 -0.794545 -1.149554 24 6 0 3.966023 -0.571422 0.483822 25 6 0 -2.951595 3.612055 -0.308908 26 6 0 5.150676 -0.668432 1.225851 27 6 0 4.024596 -0.117252 -0.839840 28 6 0 6.367027 -0.311268 0.665862 29 6 0 5.236555 0.240945 -1.410989 30 6 0 6.411114 0.145697 -0.656756 31 6 0 7.671083 0.514853 -1.243625 32 1 0 -1.524228 -1.983803 1.046626 33 1 0 -0.329766 1.124726 1.118350 34 1 0 -1.710905 0.405411 1.986188 35 1 0 -0.120577 -2.075662 -1.673195 36 1 0 -1.770090 -2.655812 -1.353173 37 1 0 -0.382458 -3.463068 -0.597758 38 1 0 -1.025432 1.228228 -1.348056 39 1 0 -2.711049 0.028800 -2.556525 40 1 0 -5.981603 -1.245195 0.941713 41 1 0 -5.114805 -0.312979 -3.162497 42 1 0 -3.654516 2.004431 2.307712 43 1 0 3.085065 -1.154483 3.229334 44 1 0 -3.064066 4.368256 -1.072268 45 1 0 5.129020 -1.037285 2.245493 46 1 0 3.106956 -0.047184 -1.411894 47 1 0 7.282030 -0.389534 1.241962 48 1 0 5.279320 0.594642 -2.434940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433476 0.000000 3 F 8.732368 4.678735 0.000000 4 O 4.537749 4.241685 6.294451 0.000000 5 N 4.972574 3.380983 6.057380 2.980738 0.000000 6 N 2.561703 5.335816 8.684892 3.080186 4.856158 7 N 5.880212 4.506822 6.324033 2.854320 1.348677 8 N 7.043601 4.529752 5.901621 4.807540 2.187123 9 N 9.345979 12.837243 15.742716 9.504634 11.211046 10 C 3.802902 2.866736 5.661605 1.406641 2.463046 11 C 2.834563 3.118371 6.352820 2.385112 3.818660 12 C 3.567646 2.882415 6.372264 2.405038 1.450519 13 C 4.985651 2.364415 4.129509 2.416288 2.833017 14 C 3.952819 4.151806 6.377509 2.805998 5.006987 15 C 1.745311 4.157531 7.819874 2.984298 4.299849 16 C 5.216371 1.351905 3.585199 3.726092 3.295792 17 C 6.217328 3.612420 3.610680 2.753091 3.636395 18 C 2.535436 6.251271 9.942334 4.328241 5.673762 19 C 6.526814 2.336844 2.342508 4.862463 4.332089 20 C 7.369398 4.107518 2.352078 4.142649 4.598949 21 C 5.820067 3.408530 5.785270 4.216705 1.341855 22 C 1.715546 5.999141 10.123976 5.053093 5.816474 23 C 7.473282 3.588282 1.340071 4.991246 4.863656 24 C 3.981559 7.632085 11.098458 5.131439 6.670585 25 C 7.003892 5.020438 6.200920 4.068275 2.085281 26 C 4.700031 8.722297 12.402419 6.502626 7.816349 27 C 4.972078 8.047582 11.028678 4.850031 6.752922 28 C 6.075252 9.997060 13.505357 7.431239 8.856258 29 C 6.289807 9.412212 12.250239 6.031631 7.930168 30 C 6.756598 10.305524 13.435286 7.227834 8.905712 31 C 8.190507 11.704471 14.701525 8.466319 10.165397 32 H 2.789519 2.391700 6.064104 3.302224 4.050854 33 H 3.262214 3.872146 7.414210 2.537626 2.078141 34 H 3.215694 2.285551 6.427055 3.349795 2.061703 35 H 4.398215 4.980192 6.921794 2.498537 5.183309 36 H 4.819007 3.972817 5.446830 3.106489 5.138030 37 H 3.891901 4.688285 7.075865 3.828779 5.916000 38 H 5.160290 4.541199 6.326838 0.973269 2.535905 39 H 6.419109 4.489728 4.494805 2.345544 3.906673 40 H 6.942139 2.579661 2.608048 5.832417 5.003453 41 H 8.322976 5.190408 2.589860 4.771890 5.427584 42 H 5.679655 2.986799 5.833350 4.865002 2.128621 43 H 2.451826 6.804052 11.082068 6.085602 6.613766 44 H 7.958893 6.020338 6.625933 4.670821 3.125886 45 H 4.426330 8.695980 12.638314 6.994623 8.053016 46 H 4.902439 7.423455 10.102803 3.917868 6.077401 47 H 6.777073 10.859294 14.501521 8.472441 9.771942 48 H 7.115630 9.890117 12.371008 6.196850 8.241397 6 7 8 9 10 6 N 0.000000 7 N 5.199371 0.000000 8 N 7.029435 2.255344 0.000000 9 N 7.613813 10.907447 12.995448 0.000000 10 C 3.209258 2.968975 4.411453 10.367485 0.000000 11 C 2.487723 4.465590 5.837313 10.044936 1.555298 12 C 3.574729 2.426287 3.601937 10.433267 1.547598 13 C 4.647323 3.305169 4.158212 11.795752 1.532097 14 C 2.992057 5.395704 6.898943 10.061235 2.545874 15 C 1.295885 4.933127 6.469049 8.868224 2.533033 16 C 5.512291 4.100848 4.262932 12.906313 2.562897 17 C 5.453965 3.629028 4.527380 12.165467 2.550847 18 C 1.380570 6.071032 7.829015 6.862609 4.401800 19 C 6.839331 4.994854 4.727113 14.199198 3.855758 20 C 6.791652 4.603028 4.967454 13.518038 3.842182 21 C 6.083802 2.198960 1.322235 12.472542 3.525127 22 C 2.315650 6.473644 7.931479 7.762590 4.757944 23 C 7.363421 5.178718 5.040236 14.449977 4.321538 24 C 2.459989 6.838028 8.757127 5.387789 5.522068 25 C 6.507182 1.322066 1.355508 12.051903 4.071050 26 C 3.739088 8.039367 9.870451 4.831354 6.812014 27 C 2.840626 6.650616 8.750562 4.832946 5.580763 28 C 4.877109 8.925821 10.844261 3.508661 7.916721 29 C 4.224859 7.693683 9.832314 3.509429 6.881420 30 C 5.069869 8.770407 10.825956 2.596079 7.945621 31 C 6.473965 9.927141 12.006783 1.157950 9.275528 32 H 3.328652 4.938443 5.926169 10.940365 2.140927 33 H 3.009071 2.717714 4.205147 9.455706 2.158973 34 H 3.984528 3.302044 3.916217 11.043603 2.200611 35 H 2.749097 5.321617 7.087774 9.267791 2.808426 36 H 4.031370 5.489394 6.796136 11.021887 2.767737 37 H 3.217199 6.402172 7.853852 10.087554 3.493705 38 H 3.790746 2.041307 4.138439 9.727079 1.936103 39 H 5.217933 3.578142 4.900705 11.454591 2.723217 40 H 7.581106 5.800568 5.214853 15.047470 4.716557 41 H 7.529642 5.215626 5.608130 13.921719 4.717499 42 H 6.387178 3.226120 2.154232 13.034327 3.914767 43 H 3.358346 7.303846 8.657635 7.725899 5.768375 44 H 7.238664 2.101406 2.150105 12.293095 4.909211 45 H 4.091734 8.438212 10.112036 5.635807 7.098859 46 H 2.467661 5.881330 8.044472 5.652760 4.795157 47 H 5.842132 9.885517 11.741514 3.487498 8.898935 48 H 4.860220 7.836641 10.037349 3.488303 7.214564 11 12 13 14 15 11 C 0.000000 12 C 2.543005 0.000000 13 C 2.521797 2.531332 0.000000 14 C 1.530675 3.900330 3.067338 0.000000 15 C 1.507218 2.881370 3.860249 2.489008 0.000000 16 C 3.169249 3.068843 1.393585 3.853282 4.490880 17 C 3.548598 3.660898 1.395555 3.589374 4.889677 18 C 3.670414 4.407793 5.878448 4.269280 2.216051 19 C 4.443421 4.376546 2.449783 4.868810 5.826842 20 C 4.723634 4.817094 2.436843 4.652505 6.145536 21 C 4.801643 2.528502 3.433974 6.007259 5.387880 22 C 3.913671 4.493773 6.158036 4.776595 2.434649 23 C 5.058634 5.076926 2.789442 5.175512 6.512148 24 C 4.938919 5.550940 7.017705 5.311343 3.584578 25 C 5.596470 3.471932 4.020622 6.511870 6.168211 26 C 6.158345 6.699759 8.315382 6.567032 4.719885 27 C 5.222773 5.796305 7.021828 5.364073 4.125738 28 C 7.353072 7.836495 9.420528 7.641123 5.970807 29 C 6.585996 7.077009 8.296042 6.630661 5.511418 30 C 7.535520 7.999832 9.411176 7.667596 6.300177 31 C 8.919462 9.336984 10.719921 8.979627 7.720431 32 H 1.095000 2.813180 2.639681 2.159992 2.117323 33 H 2.853482 1.092782 3.456559 4.178847 2.627924 34 H 2.725598 1.089887 2.895239 4.208480 3.028447 35 H 2.159981 4.164649 3.520374 1.090510 2.735106 36 H 2.169955 4.241274 2.700097 1.092352 3.442825 37 H 2.162348 4.696401 4.015810 1.092038 2.722789 38 H 3.224726 2.444664 2.690652 3.758781 3.746895 39 H 3.733409 3.915179 2.133132 3.577369 4.910176 40 H 5.161977 5.049090 3.426227 5.661828 6.476438 41 H 5.604379 5.735950 3.423655 5.347553 7.000776 42 H 4.947641 2.861406 3.749332 6.237861 5.525339 43 H 4.948561 5.351756 7.153818 5.825553 3.494286 44 H 6.454863 4.454800 4.809438 7.236974 7.024747 45 H 6.333557 6.875080 8.582205 6.860230 4.839107 46 H 4.577334 5.183849 6.169770 4.623131 3.724787 47 H 8.290718 8.746922 10.408803 8.609547 6.866333 48 H 7.057493 7.511697 8.547190 6.971914 6.149071 16 17 18 19 20 16 C 0.000000 17 C 2.372970 0.000000 18 C 6.628761 6.770433 0.000000 19 C 1.383908 2.789354 7.987287 0.000000 20 C 2.755756 1.391974 8.109642 2.427754 0.000000 21 C 3.415852 4.182596 6.848737 4.144390 4.805493 22 C 6.643329 7.246930 1.368297 7.998936 8.519926 23 C 2.362431 2.386185 8.616837 1.386621 1.385426 24 C 7.905392 7.749778 1.474988 9.254477 9.121464 25 C 4.554888 4.161587 7.355773 5.157526 4.801411 26 C 9.120110 9.110526 2.508195 10.482910 10.477752 27 C 8.093519 7.520241 2.483670 9.392505 8.894205 28 C 10.316033 10.105308 3.779044 11.670696 11.484448 29 C 9.417016 8.692153 3.763187 10.697945 10.053903 30 C 10.448386 9.918013 4.266553 11.767766 11.292308 31 C 11.802608 11.144205 5.704665 13.106810 12.507539 32 H 2.764291 3.841022 4.315007 3.983259 4.805671 33 H 4.125770 4.472618 3.634088 5.452443 5.724839 34 H 2.941407 4.206954 4.665790 4.228913 5.206688 35 H 4.564831 3.787248 4.068224 5.584788 4.950281 36 H 3.399726 2.962662 5.334434 4.177573 3.812830 37 H 4.585262 4.593936 4.291881 5.545273 5.548234 38 H 3.967193 2.858125 4.911641 5.018240 4.172316 39 H 3.354497 1.083626 6.552777 3.872938 2.148575 40 H 2.153691 3.871963 8.649981 1.082655 3.413025 41 H 3.838773 2.167379 8.874889 3.400087 1.083185 42 H 3.341789 4.685247 7.077548 4.003444 5.197330 43 H 7.557252 8.281193 2.213256 8.903839 9.542181 44 H 5.430867 4.683936 8.094447 5.907834 5.208968 45 H 9.243491 9.501694 2.735556 10.608873 10.843108 46 H 7.324552 6.554688 2.671988 8.579123 7.918175 47 H 11.252319 11.138897 4.655702 12.615591 12.516478 48 H 9.756575 8.776356 4.633262 10.982414 10.103970 21 22 23 24 25 21 C 0.000000 22 C 6.822968 0.000000 23 C 4.764951 8.821080 0.000000 24 C 7.904474 2.537004 9.769572 0.000000 25 C 2.089485 7.681496 5.242040 8.123013 0.000000 26 C 8.991291 3.024286 11.072663 1.401221 9.291117 27 C 8.060018 3.765903 9.716634 1.400637 7.928232 28 C 10.061662 4.405974 12.176279 2.421909 10.157724 29 C 9.236266 4.947618 10.952204 2.421673 8.923271 30 C 10.171416 5.203725 12.121143 2.791711 9.989843 31 C 11.430479 6.617692 13.399002 4.229839 11.104398 32 H 4.783257 4.230579 4.834329 5.696879 5.931988 33 H 3.247061 3.799937 6.105343 4.661903 3.885597 34 H 2.645057 4.432818 5.186079 5.953051 4.133926 35 H 6.317275 4.866947 5.713051 4.859605 6.498159 36 H 5.994333 5.798289 4.320193 6.373556 6.463173 37 H 6.881942 4.679303 5.942593 5.332984 7.532680 38 H 3.757395 5.618944 5.063818 5.613301 3.236134 39 H 4.671991 7.220106 3.372560 7.361201 4.236669 40 H 4.601312 8.513040 2.162799 9.980927 5.859853 41 H 5.639293 9.389505 2.141229 9.788967 5.313035 42 H 1.081126 6.849947 4.880859 8.248285 3.150437 43 H 7.541637 1.079866 9.789832 2.941749 8.466423 44 H 3.133575 8.529469 5.780770 8.731780 1.080374 45 H 9.143644 2.729542 11.316481 2.161729 9.666316 46 H 7.411577 4.028889 8.806104 2.146290 7.163285 47 H 10.938753 5.070689 13.170761 3.406429 11.097071 48 H 9.560330 5.889588 11.105240 3.406410 9.020685 26 27 28 29 30 26 C 0.000000 27 C 2.416389 0.000000 28 C 1.385880 2.791373 0.000000 29 C 2.790567 1.386852 2.428213 0.000000 30 C 2.407430 2.407930 1.400028 1.399117 0.000000 31 C 3.721684 3.722830 2.455439 2.455599 1.438129 32 H 6.805635 6.150790 8.075535 7.529778 8.390825 33 H 5.767340 4.933303 6.863953 6.177584 7.039102 34 H 6.986597 6.415262 8.216439 7.735312 8.545162 35 H 6.178258 4.659648 7.118517 5.842455 6.973563 36 H 7.648401 6.347140 8.705519 7.582058 8.675572 37 H 6.461511 5.538522 7.555537 6.778965 7.692808 38 H 6.954613 5.250846 7.815010 6.339651 7.546654 39 H 8.752099 6.952501 9.639030 8.032538 9.318619 40 H 11.150831 10.225958 12.386968 11.558152 12.572554 41 H 11.169783 9.431951 12.103256 10.513100 11.804065 42 H 9.265314 8.566060 10.415828 9.797437 10.656448 43 H 2.918380 4.303109 4.248962 5.301766 5.277762 44 H 9.906138 8.391837 10.670733 9.276299 10.381796 45 H 1.084523 3.403747 2.134244 3.874957 3.386187 46 H 3.394178 1.083614 3.874903 2.149002 3.394834 47 H 2.149584 3.875424 1.084088 3.408756 2.156408 48 H 3.874700 2.150690 3.408630 1.084162 2.155099 31 32 33 34 35 31 C 0.000000 32 H 9.800117 0.000000 33 H 8.364476 3.330891 0.000000 34 H 9.922972 2.574096 1.782723 0.000000 35 H 8.222243 3.062042 4.251937 4.698505 0.000000 36 H 9.959963 2.504212 4.740825 4.530554 1.777605 37 H 9.005584 2.489149 4.898536 4.838045 1.774836 38 H 8.726350 4.037381 2.564727 3.502012 3.440955 39 H 10.476098 4.294394 4.514009 4.666730 3.452474 40 H 13.938053 4.519374 6.131149 4.696200 6.471402 41 H 12.955552 5.779326 6.579457 6.213822 5.501580 42 H 11.962443 4.694090 3.639015 2.537296 6.706975 43 H 6.620092 5.166969 4.616505 5.194228 5.929545 44 H 11.407081 6.870915 4.774484 5.185493 7.109804 45 H 4.587501 6.826337 5.978551 6.995225 6.632692 46 H 4.601680 5.589515 4.425671 5.913002 3.820991 47 H 2.673467 8.951538 7.761939 9.058625 8.132635 48 H 2.673224 8.065851 6.660984 8.273175 6.072040 36 37 38 39 40 36 H 0.000000 37 H 1.774214 0.000000 38 H 3.954783 4.794228 0.000000 39 H 3.088787 4.631657 2.395899 0.000000 40 H 4.999318 6.216056 5.993704 4.955528 0.000000 41 H 4.466502 6.236670 4.731858 2.502410 4.297081 42 H 6.218602 7.002976 4.569378 5.334234 4.223904 43 H 6.842944 5.656847 6.597424 8.274737 9.351252 44 H 7.147784 8.291310 3.753913 4.599839 6.639200 45 H 7.947813 6.659196 7.478197 9.255409 11.188789 46 H 5.531181 4.950464 4.325204 5.930020 9.464492 47 H 9.685639 8.460234 8.850948 10.698838 13.294595 48 H 7.837719 7.203887 6.429047 8.011302 11.899377 41 42 43 44 45 41 H 0.000000 42 H 6.117681 0.000000 43 H 10.430796 7.500006 0.000000 44 H 5.521644 4.166601 9.317523 0.000000 45 H 11.606331 9.295505 2.271438 10.361180 0.000000 46 H 8.410268 7.985118 4.771540 7.595589 4.294825 47 H 13.156239 11.246107 4.706305 11.620410 2.462135 48 H 10.459013 10.212428 6.321250 9.257922 4.959056 46 47 48 46 H 0.000000 47 H 4.958971 0.000000 48 H 2.485504 4.301053 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890315 0.0619407 0.0598771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1736417359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.001067 -0.001285 -0.000426 Rot= 1.000000 0.000016 -0.000047 -0.000115 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2131 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1626 766. Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1794.87832535 A.U. after 10 cycles NFock= 10 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 -0.000155843 -0.000013039 0.000012111 2 9 0.000219627 0.000038725 0.000074404 3 9 0.000307455 0.000062571 0.000097774 4 8 -0.000028801 -0.000189849 0.000031348 5 7 -0.000028183 -0.000639856 0.000243818 6 7 -0.000146085 -0.000173905 0.000315625 7 7 -0.000450707 0.000465759 0.000283035 8 7 0.000600614 -0.000388219 -0.000259669 9 7 -0.000191177 -0.000046836 0.000091490 10 6 0.000170176 0.000067152 -0.000285402 11 6 0.000050909 -0.000060809 -0.000007717 12 6 -0.000101709 0.000105489 -0.000050726 13 6 0.000021291 0.000036562 0.000102943 14 6 -0.000012483 -0.000071063 -0.000102987 15 6 0.000212028 -0.000097227 -0.000152838 16 6 -0.000034500 0.000101063 -0.000039982 17 6 -0.000050116 0.000023283 -0.000021279 18 6 -0.000055474 0.000181677 -0.000012456 19 6 0.000148416 0.000024596 -0.000008514 20 6 0.000077029 -0.000039022 0.000089350 21 6 -0.000058447 0.000154729 0.000134869 22 6 0.000145951 -0.000042490 -0.000000030 23 6 -0.000455320 -0.000082582 -0.000206167 24 6 0.000143494 -0.000050619 0.000024568 25 6 -0.000343899 0.000508534 -0.000336792 26 6 0.000009795 0.000095262 -0.000196267 27 6 -0.000019273 0.000039338 -0.000085885 28 6 -0.000270934 -0.000029791 -0.000022458 29 6 0.000002298 -0.000104934 0.000316992 30 6 0.000079809 0.000047208 -0.000107500 31 6 0.000281978 0.000072657 -0.000114682 32 1 -0.000043046 -0.000062528 0.000107179 33 1 0.000011830 -0.000047089 -0.000047713 34 1 -0.000123388 -0.000070174 0.000060008 35 1 -0.000018197 0.000047290 0.000134518 36 1 -0.000072498 0.000015016 -0.000018143 37 1 -0.000013020 -0.000016143 0.000002350 38 1 0.000160017 0.000191386 -0.000117209 39 1 0.000078308 -0.000000972 0.000054114 40 1 -0.000003840 0.000004669 -0.000031566 41 1 -0.000037443 0.000000222 0.000026486 42 1 -0.000012791 -0.000050372 0.000044953 43 1 0.000036956 0.000000774 -0.000058268 44 1 -0.000012916 0.000044082 -0.000025946 45 1 -0.000043012 -0.000048754 0.000065983 46 1 -0.000084344 -0.000041651 0.000059855 47 1 0.000055402 0.000022341 -0.000047348 48 1 0.000054062 0.000017536 -0.000016229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639856 RMS 0.000160705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674929 RMS 0.000138408 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= -5.38D-06 DEPred=-2.21D-05 R= 2.43D-01 Trust test= 2.43D-01 RLast= 6.57D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00272 0.00367 0.00640 0.00681 0.00915 Eigenvalues --- 0.01018 0.01099 0.01252 0.01487 0.01537 Eigenvalues --- 0.01578 0.01597 0.01706 0.01736 0.01787 Eigenvalues --- 0.02000 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02164 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02273 0.02286 0.02327 0.02397 0.02493 Eigenvalues --- 0.02556 0.02567 0.02656 0.03954 0.04744 Eigenvalues --- 0.04994 0.05443 0.05623 0.05651 0.05719 Eigenvalues --- 0.05934 0.06559 0.07278 0.09181 0.12634 Eigenvalues --- 0.14266 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16046 0.16162 0.16827 Eigenvalues --- 0.17117 0.18194 0.19882 0.21640 0.22061 Eigenvalues --- 0.22329 0.22562 0.23148 0.23613 0.23857 Eigenvalues --- 0.23972 0.24138 0.24712 0.24840 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25262 0.25301 Eigenvalues --- 0.26562 0.28030 0.28855 0.29178 0.29533 Eigenvalues --- 0.30015 0.31739 0.32892 0.33947 0.34319 Eigenvalues --- 0.34456 0.34567 0.34593 0.34878 0.35165 Eigenvalues --- 0.35372 0.35456 0.35481 0.35511 0.35546 Eigenvalues --- 0.35614 0.35697 0.35828 0.35962 0.36047 Eigenvalues --- 0.36850 0.38610 0.39779 0.41884 0.42490 Eigenvalues --- 0.42994 0.43587 0.45012 0.45875 0.45906 Eigenvalues --- 0.46551 0.46853 0.47384 0.47526 0.47632 Eigenvalues --- 0.47936 0.48195 0.48302 0.49300 0.52549 Eigenvalues --- 0.53010 0.53528 0.54775 0.56864 0.59627 Eigenvalues --- 0.61817 0.65487 1.29598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.50825705D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30072 0.44090 0.21389 0.07873 -0.03425 Iteration 1 RMS(Cart)= 0.01274617 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00005310 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29816 0.00003 0.00054 -0.00039 0.00015 3.29831 R2 3.24191 0.00020 0.00009 0.00036 0.00045 3.24236 R3 2.55473 0.00013 0.00009 0.00017 0.00026 2.55499 R4 2.53237 -0.00033 -0.00022 -0.00024 -0.00046 2.53191 R5 2.65817 0.00014 0.00030 -0.00037 -0.00007 2.65809 R6 1.83921 0.00016 0.00006 0.00002 0.00008 1.83929 R7 2.54863 0.00045 0.00071 -0.00052 0.00019 2.54882 R8 2.74108 0.00024 -0.00016 0.00022 0.00006 2.74115 R9 2.53574 -0.00003 -0.00013 0.00029 0.00016 2.53590 R10 2.44887 -0.00030 -0.00005 -0.00035 -0.00040 2.44847 R11 2.60890 -0.00011 0.00056 -0.00085 -0.00029 2.60861 R12 2.49834 0.00004 -0.00024 0.00033 0.00009 2.49843 R13 2.49866 0.00001 0.00038 -0.00070 -0.00032 2.49834 R14 2.56154 -0.00032 0.00033 -0.00070 -0.00037 2.56117 R15 2.18821 -0.00022 0.00008 -0.00021 -0.00013 2.18808 R16 2.93909 0.00032 0.00147 -0.00115 0.00032 2.93941 R17 2.92454 0.00003 0.00012 -0.00000 0.00012 2.92465 R18 2.89524 -0.00032 0.00013 -0.00075 -0.00061 2.89463 R19 2.89256 -0.00001 0.00046 -0.00060 -0.00014 2.89242 R20 2.84823 0.00006 0.00031 -0.00030 0.00001 2.84824 R21 2.06925 0.00013 -0.00027 0.00060 0.00033 2.06958 R22 2.06506 -0.00000 0.00001 0.00000 0.00001 2.06507 R23 2.05959 0.00012 -0.00002 0.00020 0.00018 2.05977 R24 2.63349 -0.00026 -0.00016 -0.00021 -0.00037 2.63312 R25 2.63722 -0.00010 0.00046 -0.00070 -0.00024 2.63698 R26 2.06076 -0.00009 -0.00006 -0.00007 -0.00014 2.06063 R27 2.06425 0.00007 -0.00009 0.00024 0.00014 2.06439 R28 2.06365 0.00001 -0.00008 0.00011 0.00004 2.06369 R29 2.61521 -0.00005 -0.00013 0.00006 -0.00007 2.61514 R30 2.63045 0.00002 -0.00016 0.00018 0.00002 2.63047 R31 2.04776 0.00001 -0.00006 0.00011 0.00005 2.04781 R32 2.58571 -0.00005 -0.00021 0.00018 -0.00002 2.58569 R33 2.78732 0.00002 0.00027 -0.00031 -0.00004 2.78728 R34 2.62033 0.00008 0.00026 -0.00019 0.00007 2.62040 R35 2.04592 -0.00002 0.00010 -0.00016 -0.00006 2.04586 R36 2.61807 0.00002 0.00029 -0.00029 0.00000 2.61808 R37 2.04692 -0.00001 0.00014 -0.00018 -0.00005 2.04688 R38 2.04303 0.00006 0.00010 -0.00003 0.00006 2.04309 R39 2.04065 -0.00002 0.00016 -0.00024 -0.00008 2.04057 R40 2.64792 -0.00015 0.00018 -0.00047 -0.00029 2.64764 R41 2.64682 -0.00008 0.00077 -0.00104 -0.00027 2.64655 R42 2.04161 0.00005 0.00016 -0.00013 0.00003 2.04164 R43 2.61893 -0.00006 -0.00020 0.00016 -0.00004 2.61890 R44 2.04945 0.00008 -0.00002 0.00018 0.00016 2.04961 R45 2.62077 0.00002 -0.00035 0.00043 0.00008 2.62085 R46 2.04773 0.00004 -0.00022 0.00033 0.00012 2.04785 R47 2.64567 -0.00006 0.00045 -0.00065 -0.00020 2.64547 R48 2.04863 0.00002 0.00006 -0.00003 0.00003 2.04866 R49 2.64395 -0.00010 0.00023 -0.00041 -0.00018 2.64377 R50 2.04877 0.00002 0.00012 -0.00010 0.00002 2.04879 R51 2.71767 0.00009 -0.00033 0.00055 0.00022 2.71789 A1 1.56049 -0.00003 0.00027 -0.00042 -0.00015 1.56035 A2 1.87594 0.00037 0.00144 -0.00080 0.00064 1.87658 A3 2.09666 0.00067 0.00054 0.00012 0.00067 2.09732 A4 1.91340 -0.00042 -0.00019 -0.00038 -0.00056 1.91284 A5 2.26441 -0.00025 -0.00014 0.00012 -0.00002 2.26439 A6 1.95031 0.00020 0.00039 -0.00004 0.00035 1.95066 A7 1.79177 0.00046 0.00146 -0.00088 0.00058 1.79235 A8 1.79022 0.00051 0.00200 -0.00147 0.00053 1.79075 A9 1.87035 -0.00010 0.00128 -0.00071 0.00056 1.87091 A10 1.90072 0.00020 0.00148 -0.00059 0.00090 1.90161 A11 1.92934 0.00018 0.00010 0.00043 0.00053 1.92987 A12 1.92128 0.00018 -0.00071 0.00104 0.00034 1.92161 A13 1.91166 -0.00005 -0.00037 -0.00094 -0.00130 1.91036 A14 1.92961 -0.00038 -0.00169 0.00073 -0.00096 1.92865 A15 1.94030 -0.00016 0.00047 -0.00111 -0.00064 1.93966 A16 1.94772 0.00020 0.00064 -0.00009 0.00055 1.94827 A17 1.85823 -0.00000 -0.00049 0.00039 -0.00009 1.85814 A18 1.92041 -0.00001 0.00033 -0.00037 -0.00004 1.92037 A19 1.91259 0.00004 -0.00045 0.00049 0.00004 1.91263 A20 1.88251 -0.00006 -0.00058 0.00078 0.00020 1.88271 A21 1.92745 0.00039 0.00022 0.00052 0.00074 1.92819 A22 1.89853 0.00010 0.00043 0.00050 0.00094 1.89947 A23 1.87888 -0.00030 -0.00065 -0.00021 -0.00086 1.87802 A24 1.89327 -0.00011 0.00086 -0.00115 -0.00029 1.89298 A25 1.95351 -0.00016 -0.00081 0.00018 -0.00063 1.95288 A26 1.91155 0.00010 -0.00004 0.00019 0.00015 1.91171 A27 2.13377 -0.00043 -0.00050 -0.00015 -0.00065 2.13313 A28 2.11444 0.00029 0.00046 -0.00006 0.00040 2.11484 A29 2.03497 0.00014 0.00004 0.00021 0.00025 2.03522 A30 1.91716 -0.00016 0.00008 -0.00094 -0.00086 1.91631 A31 1.92903 -0.00001 0.00021 -0.00030 -0.00009 1.92894 A32 1.91885 0.00003 -0.00015 0.00038 0.00023 1.91908 A33 1.90320 0.00008 0.00001 0.00029 0.00030 1.90350 A34 1.89924 0.00006 0.00003 0.00016 0.00020 1.89944 A35 1.89591 0.00001 -0.00018 0.00042 0.00024 1.89615 A36 1.98896 -0.00006 -0.00052 0.00047 -0.00005 1.98891 A37 2.11346 0.00013 0.00021 0.00017 0.00038 2.11383 A38 2.18077 -0.00007 0.00031 -0.00064 -0.00032 2.18044 A39 2.07511 -0.00024 -0.00025 -0.00024 -0.00049 2.07463 A40 2.04781 0.00026 0.00013 0.00044 0.00057 2.04838 A41 2.16022 -0.00002 0.00012 -0.00020 -0.00008 2.16015 A42 2.12755 -0.00009 -0.00010 -0.00010 -0.00020 2.12735 A43 2.06268 -0.00005 -0.00013 -0.00032 -0.00045 2.06223 A44 2.09293 0.00014 0.00023 0.00042 0.00065 2.09357 A45 2.00344 -0.00005 -0.00011 -0.00001 -0.00012 2.00332 A46 2.07569 -0.00007 0.00058 -0.00096 -0.00038 2.07530 A47 2.20402 0.00012 -0.00046 0.00097 0.00051 2.20453 A48 2.04227 0.00002 -0.00005 0.00016 0.00011 2.04237 A49 2.11484 0.00001 0.00003 0.00005 0.00008 2.11492 A50 2.12608 -0.00003 0.00001 -0.00020 -0.00019 2.12588 A51 2.06718 0.00003 0.00003 0.00015 0.00018 2.06736 A52 2.12487 0.00003 0.00009 0.00006 0.00015 2.12503 A53 2.09113 -0.00006 -0.00012 -0.00021 -0.00033 2.09080 A54 1.92616 -0.00003 -0.00112 0.00120 0.00009 1.92624 A55 2.13912 -0.00001 0.00004 -0.00003 0.00000 2.13913 A56 2.21787 0.00004 0.00108 -0.00115 -0.00008 2.21780 A57 1.92154 -0.00007 -0.00003 0.00001 -0.00002 1.92152 A58 2.10995 0.00010 0.00029 -0.00002 0.00028 2.11022 A59 2.25165 -0.00003 -0.00026 -0.00000 -0.00026 2.25139 A60 2.06685 0.00002 0.00009 -0.00003 0.00006 2.06691 A61 2.08216 0.00006 -0.00006 0.00025 0.00019 2.08235 A62 2.13418 -0.00008 -0.00003 -0.00022 -0.00025 2.13392 A63 2.11838 0.00009 -0.00073 0.00116 0.00043 2.11881 A64 2.08473 -0.00008 0.00047 -0.00086 -0.00038 2.08435 A65 2.08008 -0.00001 0.00026 -0.00031 -0.00005 2.08003 A66 2.00301 -0.00052 -0.00214 0.00154 -0.00060 2.00240 A67 2.12396 0.00027 0.00090 -0.00052 0.00038 2.12434 A68 2.15620 0.00025 0.00124 -0.00102 0.00022 2.15643 A69 2.10622 0.00002 -0.00018 0.00024 0.00006 2.10628 A70 2.09965 -0.00005 0.00010 -0.00035 -0.00025 2.09940 A71 2.07724 0.00004 0.00009 0.00010 0.00019 2.07743 A72 2.10539 -0.00006 -0.00005 -0.00017 -0.00022 2.10518 A73 2.07654 -0.00008 0.00021 -0.00071 -0.00049 2.07604 A74 2.10125 0.00014 -0.00016 0.00087 0.00071 2.10196 A75 2.08688 0.00008 -0.00019 0.00047 0.00028 2.08716 A76 2.10302 0.00003 -0.00016 0.00045 0.00029 2.10331 A77 2.09326 -0.00012 0.00036 -0.00092 -0.00057 2.09269 A78 2.08753 0.00012 -0.00034 0.00083 0.00049 2.08802 A79 2.10330 -0.00001 0.00005 0.00002 0.00007 2.10337 A80 2.09236 -0.00012 0.00029 -0.00085 -0.00056 2.09180 A81 2.10024 -0.00016 0.00050 -0.00107 -0.00057 2.09967 A82 2.09081 0.00005 -0.00026 0.00045 0.00020 2.09100 A83 2.09213 0.00010 -0.00025 0.00062 0.00037 2.09250 A84 3.14125 -0.00000 0.00010 -0.00048 -0.00038 3.14087 A85 3.14164 -0.00001 -0.00024 0.00010 -0.00014 3.14150 D1 0.00648 -0.00000 0.00007 -0.00059 -0.00052 0.00597 D2 -3.13667 0.00001 -0.00146 0.00229 0.00083 -3.13584 D3 -0.00712 0.00002 0.00038 0.00053 0.00091 -0.00622 D4 3.12558 0.00000 0.00076 -0.00059 0.00017 3.12574 D5 -2.88957 -0.00004 0.00195 -0.00146 0.00049 -2.88908 D6 -0.81173 0.00022 0.00264 -0.00094 0.00170 -0.81003 D7 1.31145 -0.00001 0.00156 -0.00014 0.00142 1.31287 D8 3.02895 -0.00005 0.00080 -0.00156 -0.00075 3.02820 D9 0.01550 -0.00006 -0.00076 -0.00059 -0.00135 0.01415 D10 -1.02154 -0.00012 -0.00434 0.00321 -0.00114 -1.02267 D11 1.05436 0.00003 -0.00290 0.00242 -0.00048 1.05388 D12 3.12424 0.00003 -0.00307 0.00281 -0.00026 3.12398 D13 1.96288 -0.00011 -0.00241 0.00198 -0.00043 1.96244 D14 -2.24441 0.00005 -0.00096 0.00119 0.00023 -2.24418 D15 -0.17453 0.00005 -0.00114 0.00158 0.00044 -0.17409 D16 -0.02151 0.00007 0.00079 0.00071 0.00150 -0.02001 D17 3.12762 0.00004 0.00121 -0.00126 -0.00005 3.12757 D18 -3.01887 -0.00002 -0.00104 0.00181 0.00077 -3.01810 D19 0.13026 -0.00006 -0.00062 -0.00016 -0.00078 0.12948 D20 -0.00385 -0.00002 -0.00051 0.00047 -0.00003 -0.00388 D21 3.13937 -0.00004 0.00110 -0.00254 -0.00144 3.13793 D22 -0.00191 0.00004 0.00083 -0.00005 0.00077 -0.00113 D23 -3.13458 0.00001 -0.00016 0.00028 0.00012 -3.13446 D24 -0.00495 0.00004 0.00054 0.00026 0.00080 -0.00415 D25 3.13170 0.00002 0.00044 -0.00022 0.00022 3.13192 D26 0.01703 -0.00004 -0.00040 -0.00051 -0.00092 0.01611 D27 -3.13253 0.00000 -0.00085 0.00157 0.00073 -3.13180 D28 -0.00738 0.00000 -0.00010 0.00015 0.00005 -0.00733 D29 3.13926 0.00002 0.00000 0.00064 0.00064 3.13990 D30 -0.91600 0.00001 -0.00349 -0.00257 -0.00606 -0.92206 D31 1.23521 0.00002 -0.00226 -0.00392 -0.00617 1.22903 D32 -2.99809 0.00006 -0.00290 -0.00279 -0.00570 -3.00378 D33 -2.98053 -0.00027 -0.00562 -0.00202 -0.00765 -2.98818 D34 -0.82933 -0.00026 -0.00439 -0.00337 -0.00776 -0.83709 D35 1.22056 -0.00022 -0.00504 -0.00224 -0.00728 1.21328 D36 1.17751 0.00013 -0.00283 -0.00299 -0.00582 1.17168 D37 -2.95447 0.00014 -0.00160 -0.00434 -0.00594 -2.96041 D38 -0.90458 0.00018 -0.00225 -0.00321 -0.00546 -0.91004 D39 1.28136 0.00029 0.00959 0.00131 0.01090 1.29226 D40 -0.79773 0.00001 0.00840 0.00110 0.00950 -0.78823 D41 -2.90878 0.00007 0.00838 0.00152 0.00990 -2.89888 D42 -2.95608 0.00039 0.01160 0.00070 0.01230 -2.94378 D43 1.24801 0.00011 0.01041 0.00049 0.01090 1.25891 D44 -0.86304 0.00017 0.01040 0.00090 0.01130 -0.85174 D45 -0.84164 0.00019 0.00957 0.00069 0.01027 -0.83138 D46 -2.92073 -0.00009 0.00839 0.00048 0.00887 -2.91187 D47 1.25140 -0.00004 0.00837 0.00090 0.00927 1.26066 D48 -3.04422 0.00000 0.00380 0.00035 0.00416 -3.04006 D49 0.09877 -0.00001 0.00176 0.00302 0.00479 0.10356 D50 1.18195 0.00006 0.00241 0.00154 0.00394 1.18589 D51 -1.95825 0.00004 0.00037 0.00421 0.00457 -1.95367 D52 -0.93819 0.00012 0.00461 0.00038 0.00500 -0.93319 D53 2.20481 0.00010 0.00257 0.00305 0.00562 2.21043 D54 1.10638 0.00008 0.00269 -0.00074 0.00195 1.10832 D55 -0.99445 0.00010 0.00249 -0.00030 0.00219 -0.99226 D56 -3.08730 0.00007 0.00268 -0.00088 0.00180 -3.08550 D57 -1.06040 -0.00005 0.00130 0.00041 0.00172 -1.05868 D58 3.12196 -0.00004 0.00111 0.00085 0.00196 3.12392 D59 1.02911 -0.00006 0.00130 0.00027 0.00157 1.03068 D60 -3.12750 0.00000 0.00209 -0.00062 0.00147 -3.12603 D61 1.05485 0.00002 0.00190 -0.00018 0.00171 1.05657 D62 -1.03800 -0.00001 0.00209 -0.00076 0.00133 -1.03667 D63 1.86437 0.00004 0.00089 -0.00110 -0.00021 1.86416 D64 -1.27896 0.00006 -0.00082 0.00211 0.00129 -1.27767 D65 -2.25635 -0.00003 0.00219 -0.00285 -0.00067 -2.25701 D66 0.88351 -0.00002 0.00047 0.00036 0.00083 0.88434 D67 -0.17082 -0.00003 0.00148 -0.00200 -0.00052 -0.17134 D68 2.96904 -0.00002 -0.00024 0.00121 0.00098 2.97001 D69 0.00770 0.00000 0.00010 0.00003 0.00013 0.00782 D70 3.14047 0.00000 -0.00069 0.00114 0.00045 3.14092 D71 -3.13523 0.00002 0.00205 -0.00253 -0.00048 -3.13571 D72 -0.00246 0.00002 0.00127 -0.00142 -0.00015 -0.00261 D73 3.14068 -0.00001 0.00041 -0.00098 -0.00057 3.14011 D74 0.00808 0.00001 0.00028 -0.00069 -0.00041 0.00766 D75 0.00041 -0.00002 -0.00152 0.00155 0.00003 0.00043 D76 -3.13219 -0.00001 -0.00166 0.00184 0.00018 -3.13201 D77 3.13571 -0.00001 -0.00100 0.00142 0.00043 3.13613 D78 -0.00401 -0.00000 -0.00073 0.00113 0.00040 -0.00361 D79 0.00281 -0.00000 -0.00022 0.00033 0.00011 0.00292 D80 -3.13691 0.00000 0.00005 0.00004 0.00009 -3.13682 D81 0.00113 0.00002 0.00075 -0.00062 0.00012 0.00125 D82 -3.13974 0.00000 0.00039 -0.00054 -0.00015 -3.13990 D83 3.13358 -0.00000 0.00088 -0.00092 -0.00004 3.13354 D84 -0.00730 -0.00001 0.00052 -0.00084 -0.00032 -0.00761 D85 0.00671 -0.00004 -0.00076 -0.00039 -0.00115 0.00557 D86 -3.12506 -0.00002 -0.00118 0.00084 -0.00033 -3.12539 D87 3.13862 -0.00001 0.00032 -0.00076 -0.00044 3.13818 D88 0.00685 0.00001 -0.00010 0.00047 0.00037 0.00722 D89 -2.95226 0.00001 0.00076 -0.00061 0.00015 -2.95211 D90 0.18901 0.00002 0.00121 -0.00091 0.00030 0.18931 D91 0.19938 -0.00002 -0.00036 -0.00023 -0.00059 0.19880 D92 -2.94254 -0.00002 0.00009 -0.00053 -0.00044 -2.94297 D93 3.14051 0.00001 0.00041 -0.00030 0.00011 3.14062 D94 -0.00111 -0.00001 -0.00064 0.00070 0.00006 -0.00105 D95 -0.00297 0.00001 0.00014 -0.00000 0.00014 -0.00284 D96 3.13859 -0.00001 -0.00092 0.00100 0.00008 3.13867 D97 3.14080 -0.00002 -0.00068 0.00045 -0.00023 3.14057 D98 -0.00077 0.00000 0.00039 -0.00056 -0.00017 -0.00094 D99 -0.00150 -0.00001 -0.00033 0.00037 0.00004 -0.00146 D100 3.14012 0.00001 0.00074 -0.00064 0.00010 3.14022 D101 -3.13341 0.00001 0.00025 0.00001 0.00026 -3.13315 D102 0.02181 0.00001 0.00003 0.00045 0.00047 0.02228 D103 0.00851 0.00000 -0.00020 0.00031 0.00011 0.00862 D104 -3.11946 0.00001 -0.00042 0.00075 0.00032 -3.11914 D105 3.13512 -0.00001 -0.00019 -0.00009 -0.00029 3.13483 D106 -0.00381 -0.00001 -0.00005 -0.00036 -0.00040 -0.00421 D107 -0.00679 -0.00000 0.00025 -0.00039 -0.00014 -0.00693 D108 3.13747 -0.00000 0.00040 -0.00065 -0.00026 3.13721 D109 -0.00462 0.00000 0.00006 -0.00005 0.00001 -0.00460 D110 -3.13927 -0.00000 -0.00010 0.00013 0.00003 -3.13924 D111 3.12353 -0.00000 0.00028 -0.00049 -0.00020 3.12332 D112 -0.01113 -0.00000 0.00012 -0.00031 -0.00019 -0.01132 D113 0.00123 0.00000 -0.00016 0.00021 0.00005 0.00128 D114 -3.13887 0.00000 0.00009 -0.00008 0.00001 -3.13885 D115 3.14011 0.00000 -0.00031 0.00047 0.00017 3.14028 D116 0.00002 0.00000 -0.00006 0.00019 0.00013 0.00015 D117 -0.00107 -0.00000 0.00004 -0.00014 -0.00010 -0.00117 D118 -3.13924 -0.00000 -0.00021 0.00011 -0.00010 -3.13933 D119 3.13363 -0.00000 0.00019 -0.00031 -0.00012 3.13351 D120 -0.00454 -0.00000 -0.00005 -0.00006 -0.00011 -0.00465 D121 0.00276 0.00000 0.00001 0.00006 0.00007 0.00283 D122 3.14092 0.00000 0.00026 -0.00019 0.00007 3.14099 D123 -3.14033 0.00000 -0.00024 0.00034 0.00011 -3.14022 D124 -0.00216 0.00000 0.00001 0.00009 0.00010 -0.00206 Item Value Threshold Converged? Maximum Force 0.000675 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.072507 0.000006 NO RMS Displacement 0.012741 0.000004 NO Predicted change in Energy=-1.244286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753408 -1.561530 2.613493 2 9 0 -3.554452 -0.911402 1.745161 3 9 0 -6.941126 -0.981376 -1.482745 4 8 0 -0.782546 0.296454 -1.227085 5 7 0 -2.193777 2.003820 0.779350 6 7 0 1.566409 -1.041378 0.240712 7 7 0 -1.983873 2.740605 -0.330734 8 7 0 -3.818094 3.468306 0.760195 9 7 0 8.686984 0.798519 -1.728170 10 6 0 -1.504833 -0.184068 -0.119867 11 6 0 -0.869219 -1.543614 0.288923 12 6 0 -1.380109 0.831824 1.041019 13 6 0 -2.975844 -0.399057 -0.488963 14 6 0 -0.783383 -2.494580 -0.907337 15 6 0 0.496238 -1.357290 0.899278 16 6 0 -3.934385 -0.757209 0.456793 17 6 0 -3.420757 -0.245625 -1.802635 18 6 0 2.665363 -0.937027 1.069545 19 6 0 -5.270796 -0.958673 0.159266 20 6 0 -4.753466 -0.438957 -2.154949 21 6 0 -3.296180 2.440559 1.407655 22 6 0 2.411700 -1.180959 2.391800 23 6 0 -5.653844 -0.792150 -1.162990 24 6 0 3.969033 -0.574188 0.482755 25 6 0 -2.981666 3.607358 -0.297121 26 6 0 5.154835 -0.670777 1.222714 27 6 0 4.025727 -0.123453 -0.842011 28 6 0 6.370569 -0.316416 0.659661 29 6 0 5.237231 0.231905 -1.415991 30 6 0 6.413169 0.137326 -0.664001 31 6 0 7.672645 0.503687 -1.253959 32 1 0 -1.523489 -1.974488 1.054223 33 1 0 -0.334466 1.139077 1.121108 34 1 0 -1.708904 0.407370 1.989594 35 1 0 -0.120067 -2.076108 -1.664929 36 1 0 -1.772196 -2.649475 -1.345121 37 1 0 -0.387919 -3.460994 -0.587581 38 1 0 -1.014119 1.234657 -1.343213 39 1 0 -2.694409 0.023785 -2.560355 40 1 0 -5.981270 -1.232230 0.928985 41 1 0 -5.096188 -0.320787 -3.175642 42 1 0 -3.665346 1.987875 2.317434 43 1 0 3.090644 -1.149976 3.230905 44 1 0 -3.102435 4.364217 -1.058580 45 1 0 5.134418 -1.037384 2.243278 46 1 0 3.106825 -0.054082 -1.412239 47 1 0 7.286705 -0.394302 1.234036 48 1 0 5.278852 0.583031 -2.440886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442334 0.000000 3 F 8.736223 4.679084 0.000000 4 O 4.534457 4.239885 6.294944 0.000000 5 N 4.976113 3.358980 6.046966 2.988721 0.000000 6 N 2.561566 5.338865 8.680556 3.076006 4.868506 7 N 5.888086 4.484776 6.305127 2.867143 1.348777 8 N 7.045041 4.496833 5.880797 4.819178 2.187120 9 N 9.346737 12.839027 15.731054 9.496060 11.230821 10 C 3.803724 2.865010 5.660955 1.406603 2.463755 11 C 2.834937 3.119423 6.350037 2.385716 3.818280 12 C 3.571095 2.874443 6.370399 2.405826 1.450552 13 C 4.988377 2.364021 4.129183 2.416427 2.827378 14 C 3.953297 4.149822 6.366999 2.809290 5.006968 15 C 1.745389 4.162022 7.818550 2.981875 4.306696 16 C 5.222423 1.352042 3.585044 3.725553 3.279794 17 C 6.217511 3.612200 3.610631 2.754136 3.637599 18 C 2.535617 6.256454 9.939858 4.322506 5.687181 19 C 6.532818 2.337335 2.342373 4.862273 4.316123 20 C 7.370473 4.107517 2.352006 4.143666 4.596660 21 C 5.819788 3.378796 5.774918 4.225801 1.341939 22 C 1.715784 6.007144 10.125576 5.047999 5.826940 23 C 7.477076 3.588734 1.339829 4.991865 4.854092 24 C 3.981850 7.636112 11.093266 5.124360 6.686876 25 C 7.009983 4.991813 6.175719 4.082040 2.085880 26 C 4.701092 8.728260 12.398719 6.495347 7.832760 27 C 4.971584 8.048195 11.019003 4.841910 6.770253 28 C 6.076204 10.001917 13.499381 7.423104 8.873885 29 C 6.289501 9.412424 12.238827 6.023086 7.948527 30 C 6.757290 10.308121 13.426057 7.219467 8.924493 31 C 8.191345 11.706618 14.690815 8.457772 10.184842 32 H 2.790362 2.394234 6.064096 3.303111 4.043733 33 H 3.271691 3.868103 7.411095 2.534719 2.078850 34 H 3.213846 2.281437 6.431321 3.349248 2.061175 35 H 4.396890 4.977976 6.910750 2.501926 5.188504 36 H 4.820055 3.968272 5.433169 3.109958 5.132666 37 H 3.893260 4.687114 7.063592 3.831855 5.915557 38 H 5.157358 4.538383 6.329272 0.973312 2.547249 39 H 6.416337 4.489066 4.495130 2.346737 3.914690 40 H 6.949957 2.580411 2.607813 5.832001 4.983926 41 H 8.322939 5.190383 2.589609 4.773402 5.428605 42 H 5.675502 2.957297 5.829970 4.871864 2.128726 43 H 2.452192 6.813344 11.085275 6.080085 6.624323 44 H 7.966563 5.991447 6.594758 4.685827 3.126519 45 H 4.427757 8.704048 12.637450 6.988062 8.068113 46 H 4.900764 7.421373 10.090894 3.909522 6.093800 47 H 6.778590 10.865511 14.496783 8.464459 9.789650 48 H 7.115163 9.888558 12.356911 6.188375 8.260069 6 7 8 9 10 6 N 0.000000 7 N 5.218663 0.000000 8 N 7.042725 2.254782 0.000000 9 N 7.613429 10.935799 13.026768 0.000000 10 C 3.208976 2.971138 4.411975 10.364615 0.000000 11 C 2.487337 4.470007 5.834150 10.043667 1.555468 12 C 3.582086 2.426867 3.601898 10.441067 1.547659 13 C 4.645112 3.296441 4.150455 11.789461 1.531772 14 C 2.991878 5.401927 6.895371 10.060125 2.545401 15 C 1.295675 4.945364 6.474503 8.867881 2.533653 16 C 5.512366 4.081593 4.237989 12.903229 2.561982 17 C 5.447964 3.626114 4.529819 12.152908 2.550737 18 C 1.380418 6.091071 7.844607 6.862889 4.401384 19 C 6.838190 4.972788 4.697829 14.194004 3.854919 20 C 6.785493 4.594347 4.963838 13.504043 3.841893 21 C 6.093472 2.198675 1.322067 12.495035 3.525750 22 C 2.315422 6.489370 7.942804 7.763483 4.758309 23 C 7.359657 5.161560 5.021962 14.439841 4.321130 24 C 2.459564 6.861975 8.778273 5.388096 5.520739 25 C 6.525718 1.322113 1.355310 12.086971 4.072759 26 C 3.738780 8.062994 9.892390 4.831420 6.811064 27 C 2.839564 6.676790 8.774584 4.833490 5.577837 28 C 4.876581 8.951143 10.869364 3.508646 7.914994 29 C 4.223844 7.721121 9.859462 3.509886 6.878111 30 C 5.069412 8.797638 10.853686 2.596125 7.943182 31 C 6.473591 9.955123 12.036729 1.157880 9.272824 32 H 3.328658 4.935805 5.914023 10.940066 2.141130 33 H 3.023707 2.719059 4.206094 9.466832 2.158818 34 H 3.985615 3.302047 3.915281 11.047590 2.200289 35 H 2.747060 5.334282 7.092048 9.264536 2.807954 36 H 4.030773 5.488784 6.785669 11.019520 2.766037 37 H 3.218697 6.408812 7.848426 10.089512 3.493493 38 H 3.787912 2.057527 4.156415 9.718529 1.936532 39 H 5.209138 3.585691 4.914615 11.438044 2.722916 40 H 7.581398 5.774902 5.177147 15.044669 4.715635 41 H 7.522029 5.210771 5.610844 13.904094 4.717444 42 H 6.392214 3.225949 2.154066 13.052261 3.914792 43 H 3.358026 7.319332 8.669694 7.727100 5.768801 44 H 7.259939 2.101679 2.150063 12.335029 4.911254 45 H 4.091574 8.459835 10.131547 5.635926 7.098751 46 H 2.465742 5.907210 8.067291 5.653752 4.791087 47 H 5.841848 9.910588 11.766938 3.486870 8.897662 48 H 4.859209 7.864797 10.066090 3.488519 7.210684 11 12 13 14 15 11 C 0.000000 12 C 2.543494 0.000000 13 C 2.520513 2.530273 0.000000 14 C 1.530602 3.900914 3.061559 0.000000 15 C 1.507224 2.886692 3.860153 2.488919 0.000000 16 C 3.168889 3.064421 1.393387 3.848133 4.492919 17 C 3.545382 3.662172 1.395429 3.579818 4.886613 18 C 3.670230 4.415369 5.877208 4.269412 2.216013 19 C 4.442168 4.372735 2.449525 4.861433 5.827967 20 C 4.720186 4.817534 2.436604 4.641517 6.142559 21 C 4.797430 2.528592 3.429751 6.002411 5.391154 22 C 3.913827 4.500414 6.159205 4.776868 2.434689 23 C 5.056223 5.075408 2.789358 5.165755 6.511210 24 C 4.938222 5.558943 7.014715 5.310905 3.584277 25 C 5.598071 3.472635 4.011010 6.514481 6.178586 26 C 6.158168 6.707929 8.313339 6.567024 4.720003 27 C 5.220763 5.803570 7.015882 5.362280 4.124528 28 C 7.352413 7.844545 9.417091 7.640609 5.970644 29 C 6.583915 7.084207 8.289277 6.628744 5.510266 30 C 7.534374 8.007784 9.405951 7.666583 6.299825 31 C 8.918260 9.344889 10.714032 8.978538 7.720134 32 H 1.095175 2.810003 2.640595 2.160086 2.117603 33 H 2.859252 1.092789 3.454716 4.185640 2.640289 34 H 2.720973 1.089982 2.898052 4.203583 3.027453 35 H 2.159239 4.167244 3.514378 1.090437 2.733439 36 H 2.169884 4.238731 2.691869 1.092428 3.442799 37 H 2.162465 4.697346 4.010304 1.092058 2.723611 38 H 3.225470 2.445564 2.692050 3.761707 3.745416 39 H 3.729134 3.917933 2.132760 3.567444 4.904759 40 H 5.161367 5.044160 3.425979 5.655408 6.478784 41 H 5.600516 5.737420 3.423482 5.335810 6.996753 42 H 4.940102 2.861468 3.748163 6.228745 5.524499 43 H 4.948810 5.358243 7.155668 5.825898 3.494339 44 H 6.457978 4.455617 4.798882 7.241821 7.036995 45 H 6.333990 6.883199 8.581897 6.860770 4.839565 46 H 4.574011 5.189978 6.162005 4.620030 3.722449 47 H 8.290551 8.755244 10.406184 8.609469 6.866574 48 H 7.055016 7.518465 8.539000 6.969516 6.147759 16 17 18 19 20 16 C 0.000000 17 C 2.372877 0.000000 18 C 6.630571 6.765228 0.000000 19 C 1.383873 2.789289 7.988223 0.000000 20 C 2.755607 1.391983 8.104595 2.427617 0.000000 21 C 3.396641 4.187728 6.860204 4.124605 4.807020 22 C 6.648054 7.244701 1.368286 8.003398 8.518398 23 C 2.362511 2.386318 8.614779 1.386656 1.385428 24 C 7.905580 7.742089 1.474968 9.253481 9.113603 25 C 4.530509 4.159910 7.376188 5.128064 4.792021 26 C 9.121843 9.103530 2.508350 10.483682 10.470758 27 C 8.090237 7.509184 2.483252 9.387518 8.882431 28 C 10.316372 10.096433 3.779115 11.669801 11.475243 29 C 9.412982 8.679763 3.762818 10.691939 10.040426 30 C 10.446447 9.907030 4.266787 11.764099 11.280459 31 C 11.799986 11.132209 5.705015 13.102227 12.494342 32 H 2.766064 3.840602 4.315443 3.984362 4.805142 33 H 4.122698 4.471114 3.648539 5.449133 5.722788 34 H 2.942531 4.211631 4.667773 4.231223 5.211800 35 H 4.559629 3.776795 4.066138 5.577307 4.938498 36 H 3.391552 2.950520 5.334325 4.166797 3.798708 37 H 4.580239 4.584000 4.294067 5.537317 5.536005 38 H 3.966801 2.862553 4.906750 5.018709 4.176436 39 H 3.354203 1.083653 6.544195 3.872897 2.149000 40 H 2.153682 3.871868 8.652812 1.082623 3.412833 41 H 3.838598 2.167457 8.868091 3.399852 1.083161 42 H 3.327140 4.692901 7.084501 3.989650 5.203435 43 H 7.563135 8.279657 2.213072 8.909840 9.541647 44 H 5.405322 4.680341 8.117856 5.875210 5.196000 45 H 9.247336 9.496700 2.735682 10.612153 10.838485 46 H 7.318901 6.542050 2.670905 8.571607 7.904677 47 H 11.253829 11.130732 4.656008 12.616040 12.508114 48 H 9.750720 8.762262 4.632929 10.974184 10.088291 21 22 23 24 25 21 C 0.000000 22 C 6.831093 0.000000 23 C 4.755755 8.822739 0.000000 24 C 7.920066 2.537303 9.765027 0.000000 25 C 2.089641 7.697187 5.219764 8.148972 0.000000 26 C 9.007456 3.025200 11.069501 1.401069 9.317456 27 C 8.077467 3.765758 9.707950 1.400493 7.957350 28 C 10.080002 4.406856 12.171068 2.421800 10.187038 29 C 9.255822 4.947634 10.942040 2.421436 8.955212 30 C 10.191570 5.204570 12.113040 2.791971 10.021908 31 C 11.452108 6.618695 13.389652 4.230216 11.138341 32 H 4.770743 4.231374 4.834645 5.696948 5.925320 33 H 3.247725 3.812959 6.102666 4.675775 3.887346 34 H 2.644230 4.434404 5.190394 5.955920 4.133874 35 H 6.318919 4.864996 5.702910 4.856856 6.508566 36 H 5.984041 5.798803 4.306974 6.372571 6.458257 37 H 6.875120 4.681148 5.931593 5.335007 7.534819 38 H 3.772171 5.614424 5.066309 5.606949 3.255036 39 H 4.684872 7.214402 3.372927 7.349799 4.248145 40 H 4.574736 8.519648 2.162692 9.982017 5.824308 41 H 5.645500 9.386410 2.141012 9.778870 5.309182 42 H 1.081159 6.854016 4.878117 8.259174 3.150562 43 H 7.550345 1.079825 9.792877 2.942010 8.482462 44 H 3.133737 8.547502 5.754018 8.761804 1.080389 45 H 9.158020 2.730543 11.315892 2.161508 9.690102 46 H 7.427887 4.027874 8.795237 2.145907 7.191617 47 H 10.957373 5.071973 13.166694 3.406425 11.126418 48 H 9.580859 5.889574 11.092700 3.406239 9.054195 26 27 28 29 30 26 C 0.000000 27 C 2.416099 0.000000 28 C 1.385860 2.791153 0.000000 29 C 2.790051 1.386894 2.427641 0.000000 30 C 2.407515 2.408230 1.399921 1.399022 0.000000 31 C 3.721913 3.723307 2.455588 2.455882 1.438245 32 H 6.806472 6.149458 8.075954 7.528444 8.390626 33 H 5.780858 4.945614 6.876691 6.188994 7.051290 34 H 6.990094 6.417613 8.220126 7.738061 8.548834 35 H 6.175599 4.655928 7.115377 5.838625 6.970246 36 H 7.648057 6.344275 8.704420 7.578882 8.673545 37 H 6.464101 5.539331 7.557853 6.779829 7.694709 38 H 6.947708 5.243636 7.807108 6.331681 7.538572 39 H 8.740975 6.937911 9.625905 8.016470 9.303603 40 H 11.154117 10.222808 12.388671 11.554106 12.571213 41 H 11.160264 9.417755 12.091157 10.496733 11.789126 42 H 9.276984 8.578602 10.429648 9.812124 10.671923 43 H 2.919477 4.303112 4.250178 5.301988 5.278883 44 H 9.936698 8.425958 10.705068 9.314170 10.419645 45 H 1.084606 3.403450 2.134410 3.874521 3.386358 46 H 3.393764 1.083677 3.874741 2.149520 3.395351 47 H 2.149753 3.875216 1.084102 3.408096 2.155977 48 H 3.874194 2.150778 3.407968 1.084174 2.154681 31 32 33 34 35 31 C 0.000000 32 H 9.799895 0.000000 33 H 8.376066 3.333548 0.000000 34 H 9.926901 2.565648 1.782903 0.000000 35 H 8.218917 3.061651 4.259739 4.695487 0.000000 36 H 9.957698 2.504858 4.743678 4.524227 1.777795 37 H 9.007522 2.488924 4.907457 4.832295 1.774918 38 H 8.717921 4.038041 2.558113 3.503531 3.444415 39 H 10.460056 4.292939 4.512912 4.671230 3.440723 40 H 13.935854 4.520889 6.127512 4.697477 6.464844 41 H 12.938922 5.778465 6.577786 6.219611 5.488641 42 H 11.979469 4.677989 3.639563 2.536364 6.704041 43 H 6.621429 5.167978 4.628432 5.196330 5.927527 44 H 11.447454 6.865580 4.776423 5.185550 7.123198 45 H 4.587827 6.827866 5.992073 6.998766 6.630433 46 H 4.602485 5.586699 4.436660 5.914106 3.816448 47 H 2.673098 8.952589 7.774718 9.062810 8.129744 48 H 2.673076 8.064028 6.671306 8.275793 6.068069 36 37 38 39 40 36 H 0.000000 37 H 1.774444 0.000000 38 H 3.957419 4.797108 0.000000 39 H 3.077920 4.621192 2.402295 0.000000 40 H 4.989634 6.209101 5.993413 4.955453 0.000000 41 H 4.452248 6.223082 4.737140 2.503168 4.296750 42 H 6.205107 6.990767 4.582213 5.347261 4.202425 43 H 6.843663 5.658802 6.592277 8.269416 9.359767 44 H 7.144475 8.296045 3.773092 4.610982 6.599873 45 H 7.948381 6.662121 7.471920 9.246161 11.194813 46 H 5.526791 4.949783 4.318308 5.914266 9.458479 47 H 9.685119 8.463022 8.843042 10.686198 13.297907 48 H 7.833714 7.204247 6.421136 7.993742 11.892920 41 42 43 44 45 41 H 0.000000 42 H 6.127897 0.000000 43 H 10.428596 7.504928 0.000000 44 H 5.514188 4.166694 9.335965 0.000000 45 H 11.599289 9.305565 2.272684 10.388710 0.000000 46 H 8.394649 7.996396 4.770747 7.628980 4.294278 47 H 13.144835 11.260370 4.708020 11.654776 2.462613 48 H 10.440221 10.228093 6.321454 9.298070 4.958629 46 47 48 46 H 0.000000 47 H 4.958822 0.000000 48 H 2.486309 4.300198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892134 0.0618676 0.0598937 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4855689579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000074 0.000942 -0.000804 Rot= 1.000000 -0.000028 0.000034 0.000040 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 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1346 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2582 214. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833679 A.U. after 9 cycles NFock= 9 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 -0.000032631 -0.000023314 -0.000008650 2 9 0.000033130 -0.000000585 0.000068822 3 9 0.000133984 0.000032912 0.000043745 4 8 -0.000051647 0.000145533 -0.000001870 5 7 0.000080617 -0.000107283 0.000114640 6 7 -0.000066984 -0.000096949 0.000129970 7 7 -0.000135300 0.000028390 -0.000018941 8 7 0.000314605 -0.000203152 -0.000034509 9 7 -0.000054726 -0.000007366 0.000011904 10 6 0.000021337 0.000063971 -0.000039154 11 6 0.000013399 -0.000080751 0.000000428 12 6 -0.000048380 0.000050957 0.000068759 13 6 -0.000030127 0.000022188 -0.000001745 14 6 -0.000017381 -0.000099912 -0.000078048 15 6 -0.000020533 0.000107343 -0.000035057 16 6 -0.000066305 -0.000003619 -0.000058405 17 6 -0.000046992 0.000016276 -0.000050451 18 6 -0.000024332 0.000019402 0.000034030 19 6 0.000104537 0.000014313 0.000059979 20 6 0.000058460 -0.000013382 0.000034718 21 6 -0.000163207 -0.000094097 0.000170868 22 6 0.000067214 0.000025731 -0.000001941 23 6 -0.000203542 -0.000043081 -0.000109874 24 6 0.000078512 -0.000050318 0.000055159 25 6 -0.000025741 0.000252355 -0.000225408 26 6 0.000056379 0.000034009 -0.000035896 27 6 0.000020424 0.000067641 -0.000167570 28 6 -0.000110261 -0.000042756 0.000071367 29 6 -0.000048121 -0.000040859 0.000096564 30 6 0.000032090 0.000040476 -0.000106784 31 6 0.000051856 0.000007887 0.000009344 32 1 -0.000016118 -0.000000272 0.000027531 33 1 0.000028652 -0.000021038 -0.000009330 34 1 -0.000000343 -0.000004238 -0.000002623 35 1 0.000009729 0.000018889 0.000021283 36 1 0.000034443 -0.000026119 0.000003331 37 1 0.000002628 0.000005658 -0.000018135 38 1 -0.000032243 -0.000013559 -0.000052253 39 1 0.000036141 0.000027277 0.000027341 40 1 -0.000015720 -0.000002075 -0.000006102 41 1 -0.000019702 0.000001655 -0.000005163 42 1 -0.000003541 -0.000017778 0.000021889 43 1 0.000034329 -0.000005153 -0.000012654 44 1 0.000006960 0.000019569 -0.000022724 45 1 -0.000013284 -0.000013311 0.000026803 46 1 -0.000002901 -0.000007126 0.000026945 47 1 0.000021488 0.000001050 0.000001797 48 1 0.000009143 0.000014612 -0.000023930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314605 RMS 0.000070989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298746 RMS 0.000047965 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= -1.14D-05 DEPred=-1.24D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.0454D-01 1.1857D-01 Trust test= 9.20D-01 RLast= 3.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00318 0.00385 0.00633 0.00685 0.00932 Eigenvalues --- 0.01011 0.01098 0.01269 0.01488 0.01530 Eigenvalues --- 0.01578 0.01598 0.01704 0.01735 0.01789 Eigenvalues --- 0.02000 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02179 0.02184 0.02186 0.02192 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02353 0.02406 0.02494 Eigenvalues --- 0.02560 0.02580 0.02678 0.03952 0.04837 Eigenvalues --- 0.05021 0.05451 0.05587 0.05657 0.05724 Eigenvalues --- 0.06015 0.06547 0.07458 0.09142 0.12597 Eigenvalues --- 0.14280 0.15897 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16040 0.16161 0.16820 Eigenvalues --- 0.17274 0.18663 0.19818 0.21824 0.22236 Eigenvalues --- 0.22518 0.22553 0.23268 0.23558 0.23783 Eigenvalues --- 0.24053 0.24507 0.24596 0.24829 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25154 0.26415 Eigenvalues --- 0.27786 0.28216 0.28942 0.29162 0.29659 Eigenvalues --- 0.30334 0.31844 0.32797 0.33399 0.34255 Eigenvalues --- 0.34456 0.34567 0.34594 0.34835 0.35240 Eigenvalues --- 0.35354 0.35470 0.35481 0.35488 0.35542 Eigenvalues --- 0.35615 0.35698 0.35839 0.35992 0.36056 Eigenvalues --- 0.36458 0.38830 0.39738 0.41878 0.42483 Eigenvalues --- 0.42948 0.43634 0.44591 0.45634 0.46286 Eigenvalues --- 0.46645 0.46981 0.47194 0.47467 0.47567 Eigenvalues --- 0.47895 0.48105 0.48284 0.49340 0.52184 Eigenvalues --- 0.52817 0.53491 0.54912 0.56644 0.60288 Eigenvalues --- 0.62043 0.65325 1.29290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.54256486D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56792 0.24099 0.14688 0.00499 -0.01420 RFO-DIIS coefs: 0.05343 Iteration 1 RMS(Cart)= 0.00479439 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29831 0.00003 0.00027 -0.00007 0.00020 3.29851 R2 3.24236 0.00008 0.00001 0.00029 0.00030 3.24267 R3 2.55499 0.00008 0.00008 0.00011 0.00020 2.55519 R4 2.53191 -0.00014 -0.00013 -0.00021 -0.00034 2.53157 R5 2.65809 0.00005 -0.00019 0.00016 -0.00004 2.65806 R6 1.83929 -0.00000 -0.00002 0.00003 0.00002 1.83931 R7 2.54882 0.00019 -0.00004 0.00029 0.00025 2.54907 R8 2.74115 -0.00013 -0.00019 -0.00007 -0.00026 2.74088 R9 2.53590 -0.00003 0.00013 -0.00006 0.00008 2.53597 R10 2.44847 -0.00010 -0.00008 -0.00017 -0.00025 2.44823 R11 2.60861 0.00001 0.00009 -0.00014 -0.00005 2.60856 R12 2.49843 -0.00005 -0.00003 -0.00000 -0.00003 2.49840 R13 2.49834 0.00000 -0.00013 -0.00002 -0.00015 2.49819 R14 2.56117 0.00002 0.00007 -0.00014 -0.00007 2.56110 R15 2.18808 -0.00006 0.00002 -0.00008 -0.00006 2.18802 R16 2.93941 0.00016 0.00014 0.00036 0.00049 2.93990 R17 2.92465 -0.00003 -0.00008 0.00005 -0.00003 2.92462 R18 2.89463 0.00001 0.00029 -0.00035 -0.00007 2.89456 R19 2.89242 0.00011 0.00012 0.00010 0.00023 2.89264 R20 2.84824 0.00004 -0.00005 0.00010 0.00006 2.84830 R21 2.06958 0.00003 -0.00010 0.00023 0.00013 2.06971 R22 2.06507 0.00002 0.00003 0.00002 0.00005 2.06512 R23 2.05977 -0.00000 -0.00005 0.00007 0.00002 2.05979 R24 2.63312 -0.00001 0.00008 -0.00018 -0.00010 2.63302 R25 2.63698 0.00000 0.00014 -0.00016 -0.00002 2.63696 R26 2.06063 -0.00000 0.00004 -0.00008 -0.00004 2.06059 R27 2.06439 -0.00003 -0.00007 0.00004 -0.00003 2.06436 R28 2.06369 -0.00001 -0.00002 0.00001 -0.00001 2.06368 R29 2.61514 -0.00005 -0.00002 -0.00007 -0.00009 2.61505 R30 2.63047 -0.00001 -0.00009 0.00005 -0.00004 2.63043 R31 2.04781 0.00001 -0.00002 0.00005 0.00003 2.04784 R32 2.58569 -0.00004 -0.00004 -0.00002 -0.00007 2.58562 R33 2.78728 0.00005 0.00003 0.00005 0.00007 2.78736 R34 2.62040 0.00007 0.00003 0.00008 0.00011 2.62051 R35 2.04586 0.00001 0.00002 -0.00002 0.00000 2.04586 R36 2.61808 0.00002 0.00005 -0.00001 0.00004 2.61812 R37 2.04688 0.00001 0.00003 -0.00002 0.00002 2.04689 R38 2.04309 0.00002 -0.00001 0.00006 0.00005 2.04315 R39 2.04057 0.00001 0.00003 -0.00002 0.00001 2.04058 R40 2.64764 -0.00002 0.00002 -0.00013 -0.00011 2.64753 R41 2.64655 0.00010 0.00015 -0.00005 0.00009 2.64664 R42 2.04164 0.00003 -0.00002 0.00007 0.00006 2.04169 R43 2.61890 -0.00007 -0.00002 -0.00008 -0.00011 2.61879 R44 2.04961 0.00003 -0.00001 0.00011 0.00010 2.04970 R45 2.62085 -0.00005 -0.00009 0.00002 -0.00007 2.62078 R46 2.04785 -0.00001 -0.00003 0.00004 0.00000 2.04786 R47 2.64547 0.00007 0.00008 -0.00003 0.00005 2.64552 R48 2.04866 0.00002 0.00001 0.00003 0.00005 2.04870 R49 2.64377 -0.00000 0.00006 -0.00010 -0.00004 2.64373 R50 2.04879 0.00003 0.00002 0.00004 0.00006 2.04885 R51 2.71789 -0.00001 -0.00008 0.00010 0.00002 2.71791 A1 1.56035 0.00003 -0.00005 0.00007 0.00002 1.56037 A2 1.87658 0.00004 0.00001 0.00033 0.00034 1.87692 A3 2.09732 -0.00004 -0.00021 0.00020 -0.00002 2.09730 A4 1.91284 0.00001 0.00008 -0.00017 -0.00009 1.91275 A5 2.26439 0.00003 0.00013 -0.00004 0.00008 2.26447 A6 1.95066 0.00010 0.00004 0.00029 0.00033 1.95099 A7 1.79235 0.00012 -0.00015 0.00061 0.00046 1.79281 A8 1.79075 0.00030 -0.00008 0.00093 0.00086 1.79160 A9 1.87091 0.00012 -0.00017 0.00096 0.00080 1.87171 A10 1.90161 -0.00002 -0.00018 0.00025 0.00007 1.90168 A11 1.92987 -0.00006 -0.00009 -0.00004 -0.00013 1.92974 A12 1.92161 -0.00011 -0.00022 -0.00015 -0.00037 1.92124 A13 1.91036 0.00002 0.00045 -0.00066 -0.00021 1.91015 A14 1.92865 0.00005 0.00019 -0.00032 -0.00013 1.92852 A15 1.93966 0.00010 0.00016 0.00016 0.00032 1.93998 A16 1.94827 -0.00005 -0.00031 0.00023 -0.00008 1.94819 A17 1.85814 -0.00003 0.00001 -0.00026 -0.00025 1.85788 A18 1.92037 -0.00002 -0.00009 0.00008 -0.00001 1.92036 A19 1.91263 -0.00000 0.00030 -0.00004 0.00026 1.91288 A20 1.88271 0.00000 -0.00005 -0.00020 -0.00025 1.88246 A21 1.92819 -0.00009 -0.00019 0.00012 -0.00007 1.92812 A22 1.89947 0.00003 -0.00013 0.00031 0.00018 1.89965 A23 1.87802 0.00004 0.00025 -0.00013 0.00011 1.87814 A24 1.89298 -0.00001 0.00002 -0.00034 -0.00032 1.89267 A25 1.95288 0.00003 0.00005 -0.00002 0.00003 1.95291 A26 1.91171 -0.00001 -0.00000 0.00008 0.00008 1.91179 A27 2.13313 -0.00002 0.00039 -0.00045 -0.00006 2.13307 A28 2.11484 -0.00000 -0.00026 0.00023 -0.00002 2.11482 A29 2.03522 0.00003 -0.00014 0.00021 0.00008 2.03530 A30 1.91631 -0.00005 -0.00002 -0.00047 -0.00049 1.91582 A31 1.92894 0.00005 0.00010 0.00011 0.00022 1.92916 A32 1.91908 0.00001 -0.00003 0.00012 0.00009 1.91917 A33 1.90350 0.00001 0.00001 0.00016 0.00018 1.90368 A34 1.89944 0.00001 -0.00003 0.00003 0.00000 1.89944 A35 1.89615 -0.00002 -0.00004 0.00005 0.00001 1.89616 A36 1.98891 -0.00007 -0.00003 -0.00017 -0.00020 1.98870 A37 2.11383 0.00006 -0.00001 0.00029 0.00028 2.11411 A38 2.18044 0.00000 0.00005 -0.00012 -0.00007 2.18037 A39 2.07463 -0.00001 0.00022 -0.00030 -0.00008 2.07454 A40 2.04838 0.00002 -0.00028 0.00040 0.00012 2.04850 A41 2.16015 -0.00001 0.00006 -0.00009 -0.00003 2.16011 A42 2.12735 -0.00001 0.00007 -0.00014 -0.00007 2.12728 A43 2.06223 -0.00004 -0.00014 -0.00023 -0.00036 2.06187 A44 2.09357 0.00005 0.00007 0.00036 0.00043 2.09401 A45 2.00332 -0.00001 -0.00002 -0.00006 -0.00007 2.00324 A46 2.07530 0.00001 0.00003 -0.00011 -0.00008 2.07522 A47 2.20453 0.00000 -0.00001 0.00017 0.00016 2.20469 A48 2.04237 0.00001 0.00005 0.00004 0.00009 2.04246 A49 2.11492 0.00001 0.00001 0.00006 0.00007 2.11500 A50 2.12588 -0.00002 -0.00006 -0.00010 -0.00016 2.12572 A51 2.06736 0.00001 0.00004 0.00006 0.00010 2.06746 A52 2.12503 0.00001 0.00006 0.00006 0.00012 2.12515 A53 2.09080 -0.00002 -0.00010 -0.00012 -0.00022 2.09058 A54 1.92624 -0.00018 -0.00001 -0.00044 -0.00045 1.92579 A55 2.13913 0.00008 -0.00008 0.00026 0.00018 2.13931 A56 2.21780 0.00010 0.00009 0.00018 0.00027 2.21807 A57 1.92152 -0.00004 0.00006 -0.00013 -0.00007 1.92145 A58 2.11022 0.00005 0.00005 0.00022 0.00027 2.11050 A59 2.25139 -0.00001 -0.00011 -0.00009 -0.00020 2.25119 A60 2.06691 0.00000 0.00006 -0.00002 0.00005 2.06696 A61 2.08235 0.00002 0.00002 0.00010 0.00012 2.08247 A62 2.13392 -0.00002 -0.00008 -0.00008 -0.00016 2.13376 A63 2.11881 -0.00002 -0.00009 0.00014 0.00005 2.11886 A64 2.08435 0.00000 0.00001 -0.00013 -0.00011 2.08423 A65 2.08003 0.00002 0.00007 -0.00001 0.00006 2.08009 A66 2.00240 -0.00025 0.00015 -0.00094 -0.00079 2.00162 A67 2.12434 0.00011 -0.00009 0.00046 0.00036 2.12470 A68 2.15643 0.00014 -0.00006 0.00048 0.00043 2.15685 A69 2.10628 -0.00001 -0.00004 0.00002 -0.00003 2.10625 A70 2.09940 -0.00001 0.00001 -0.00012 -0.00011 2.09929 A71 2.07743 0.00002 0.00004 0.00010 0.00014 2.07757 A72 2.10518 -0.00003 -0.00004 -0.00012 -0.00015 2.10502 A73 2.07604 -0.00001 -0.00003 -0.00020 -0.00023 2.07581 A74 2.10196 0.00004 0.00006 0.00032 0.00038 2.10235 A75 2.08716 0.00002 -0.00004 0.00015 0.00011 2.08728 A76 2.10331 0.00000 0.00001 0.00011 0.00011 2.10342 A77 2.09269 -0.00002 0.00003 -0.00026 -0.00022 2.09247 A78 2.08802 0.00002 -0.00004 0.00024 0.00020 2.08822 A79 2.10337 -0.00000 0.00003 0.00001 0.00004 2.10341 A80 2.09180 -0.00002 0.00001 -0.00025 -0.00024 2.09156 A81 2.09967 -0.00001 0.00009 -0.00027 -0.00019 2.09949 A82 2.09100 -0.00000 -0.00007 0.00010 0.00003 2.09103 A83 2.09250 0.00002 -0.00002 0.00018 0.00016 2.09266 A84 3.14087 0.00003 0.00020 0.00085 0.00105 3.14192 A85 3.14150 -0.00000 -0.00002 -0.00007 -0.00009 3.14141 D1 0.00597 0.00001 0.00034 0.00011 0.00046 0.00642 D2 -3.13584 -0.00001 -0.00006 -0.00010 -0.00016 -3.13600 D3 -0.00622 -0.00001 -0.00048 0.00028 -0.00019 -0.00641 D4 3.12574 0.00000 -0.00009 0.00015 0.00007 3.12581 D5 -2.88908 0.00001 0.00181 -0.00220 -0.00039 -2.88947 D6 -0.81003 -0.00006 0.00135 -0.00170 -0.00035 -0.81037 D7 1.31287 -0.00005 0.00142 -0.00196 -0.00055 1.31232 D8 3.02820 0.00002 0.00056 -0.00022 0.00034 3.02853 D9 0.01415 0.00003 0.00064 -0.00009 0.00055 0.01470 D10 -1.02267 0.00003 -0.00020 0.00051 0.00031 -1.02236 D11 1.05388 -0.00001 -0.00037 0.00036 -0.00001 1.05388 D12 3.12398 0.00002 -0.00030 0.00055 0.00025 3.12423 D13 1.96244 0.00002 -0.00032 0.00035 0.00004 1.96248 D14 -2.24418 -0.00003 -0.00049 0.00020 -0.00029 -2.24447 D15 -0.17409 0.00000 -0.00042 0.00040 -0.00003 -0.17411 D16 -0.02001 -0.00003 -0.00074 0.00014 -0.00060 -0.02061 D17 3.12757 -0.00001 -0.00008 -0.00026 -0.00034 3.12723 D18 -3.01810 -0.00001 -0.00061 0.00026 -0.00035 -3.01844 D19 0.12948 0.00001 0.00005 -0.00014 -0.00009 0.12939 D20 -0.00388 -0.00001 -0.00010 -0.00047 -0.00058 -0.00446 D21 3.13793 0.00001 0.00032 -0.00025 0.00006 3.13800 D22 -0.00113 0.00001 -0.00028 0.00071 0.00043 -0.00070 D23 -3.13446 -0.00000 0.00004 0.00006 0.00010 -3.13436 D24 -0.00415 -0.00002 -0.00036 0.00003 -0.00033 -0.00448 D25 3.13192 -0.00001 -0.00014 -0.00008 -0.00022 3.13170 D26 0.01611 0.00002 0.00048 -0.00010 0.00037 0.01649 D27 -3.13180 -0.00000 -0.00022 0.00032 0.00010 -3.13170 D28 -0.00733 -0.00000 -0.00006 0.00005 -0.00002 -0.00735 D29 3.13990 -0.00001 -0.00029 0.00015 -0.00014 3.13977 D30 -0.92206 0.00002 0.00429 0.00024 0.00454 -0.91752 D31 1.22903 0.00003 0.00407 0.00063 0.00470 1.23373 D32 -3.00378 -0.00001 0.00384 0.00036 0.00420 -2.99958 D33 -2.98818 0.00003 0.00472 -0.00053 0.00419 -2.98398 D34 -0.83709 0.00004 0.00450 -0.00014 0.00436 -0.83273 D35 1.21328 0.00000 0.00427 -0.00041 0.00386 1.21714 D36 1.17168 0.00002 0.00434 0.00039 0.00473 1.17642 D37 -2.96041 0.00003 0.00411 0.00078 0.00489 -2.95552 D38 -0.91004 -0.00001 0.00388 0.00051 0.00440 -0.90564 D39 1.29226 -0.00007 -0.00091 -0.00036 -0.00127 1.29100 D40 -0.78823 -0.00005 -0.00065 -0.00060 -0.00125 -0.78947 D41 -2.89888 -0.00005 -0.00069 -0.00046 -0.00115 -2.90004 D42 -2.94378 0.00000 -0.00134 0.00086 -0.00048 -2.94426 D43 1.25891 0.00002 -0.00108 0.00062 -0.00046 1.25846 D44 -0.85174 0.00002 -0.00112 0.00076 -0.00036 -0.85211 D45 -0.83138 -0.00001 -0.00080 -0.00027 -0.00107 -0.83245 D46 -2.91187 0.00001 -0.00054 -0.00051 -0.00105 -2.91291 D47 1.26066 0.00000 -0.00058 -0.00038 -0.00096 1.25971 D48 -3.04006 0.00004 -0.00011 -0.00010 -0.00021 -3.04027 D49 0.10356 0.00004 -0.00052 0.00049 -0.00003 0.10353 D50 1.18589 -0.00007 -0.00012 -0.00085 -0.00098 1.18492 D51 -1.95367 -0.00007 -0.00053 -0.00026 -0.00080 -1.95447 D52 -0.93319 0.00002 -0.00027 -0.00003 -0.00029 -0.93348 D53 2.21043 0.00002 -0.00068 0.00056 -0.00011 2.21032 D54 1.10832 -0.00000 -0.00045 0.00046 0.00001 1.10833 D55 -0.99226 -0.00001 -0.00052 0.00049 -0.00003 -0.99230 D56 -3.08550 -0.00002 -0.00052 0.00028 -0.00024 -3.08575 D57 -1.05868 0.00000 -0.00010 -0.00000 -0.00011 -1.05879 D58 3.12392 -0.00000 -0.00017 0.00002 -0.00015 3.12377 D59 1.03068 -0.00001 -0.00017 -0.00019 -0.00036 1.03032 D60 -3.12603 0.00002 -0.00016 0.00021 0.00004 -3.12598 D61 1.05657 0.00001 -0.00023 0.00024 0.00000 1.05657 D62 -1.03667 -0.00000 -0.00023 0.00003 -0.00020 -1.03688 D63 1.86416 -0.00005 0.00016 -0.00131 -0.00115 1.86301 D64 -1.27767 -0.00007 -0.00029 -0.00154 -0.00184 -1.27951 D65 -2.25701 0.00003 0.00008 -0.00088 -0.00080 -2.25781 D66 0.88434 0.00000 -0.00037 -0.00112 -0.00149 0.88285 D67 -0.17134 0.00001 0.00035 -0.00100 -0.00065 -0.17199 D68 2.97001 -0.00001 -0.00010 -0.00124 -0.00133 2.96868 D69 0.00782 0.00001 0.00007 0.00014 0.00020 0.00803 D70 3.14092 0.00001 -0.00014 0.00044 0.00030 3.14122 D71 -3.13571 0.00001 0.00046 -0.00043 0.00003 -3.13568 D72 -0.00261 0.00001 0.00025 -0.00013 0.00012 -0.00249 D73 3.14011 -0.00001 0.00012 -0.00062 -0.00049 3.13962 D74 0.00766 -0.00001 0.00015 -0.00069 -0.00054 0.00713 D75 0.00043 -0.00001 -0.00026 -0.00006 -0.00032 0.00011 D76 -3.13201 -0.00001 -0.00024 -0.00013 -0.00037 -3.13238 D77 3.13613 0.00000 -0.00028 0.00048 0.00020 3.13633 D78 -0.00361 -0.00000 -0.00020 0.00038 0.00018 -0.00343 D79 0.00292 0.00000 -0.00008 0.00019 0.00010 0.00302 D80 -3.13682 0.00000 -0.00000 0.00009 0.00009 -3.13673 D81 0.00125 0.00001 0.00011 0.00017 0.00029 0.00154 D82 -3.13990 0.00000 0.00012 -0.00014 -0.00002 -3.13992 D83 3.13354 0.00001 0.00009 0.00024 0.00033 3.13387 D84 -0.00761 0.00000 0.00009 -0.00007 0.00002 -0.00759 D85 0.00557 0.00000 0.00053 -0.00061 -0.00008 0.00548 D86 -3.12539 -0.00001 0.00010 -0.00047 -0.00037 -3.12576 D87 3.13818 0.00001 0.00018 0.00009 0.00027 3.13845 D88 0.00722 -0.00000 -0.00025 0.00023 -0.00002 0.00720 D89 -2.95211 -0.00000 -0.00002 -0.00014 -0.00016 -2.95227 D90 0.18931 0.00000 0.00003 0.00014 0.00018 0.18948 D91 0.19880 -0.00001 0.00034 -0.00087 -0.00053 0.19827 D92 -2.94297 -0.00000 0.00040 -0.00059 -0.00019 -2.94316 D93 3.14062 0.00001 -0.00003 0.00021 0.00018 3.14081 D94 -0.00105 -0.00001 -0.00008 -0.00007 -0.00015 -0.00120 D95 -0.00284 0.00001 -0.00011 0.00031 0.00020 -0.00263 D96 3.13867 -0.00001 -0.00017 0.00004 -0.00013 3.13854 D97 3.14057 -0.00001 0.00001 -0.00039 -0.00038 3.14020 D98 -0.00094 0.00000 0.00007 -0.00011 -0.00004 -0.00098 D99 -0.00146 -0.00000 0.00000 -0.00008 -0.00007 -0.00153 D100 3.14022 0.00001 0.00006 0.00020 0.00026 3.14048 D101 -3.13315 0.00001 0.00004 0.00023 0.00026 -3.13289 D102 0.02228 0.00000 0.00002 0.00029 0.00031 0.02259 D103 0.00862 -0.00000 -0.00002 -0.00005 -0.00007 0.00854 D104 -3.11914 -0.00000 -0.00003 0.00001 -0.00002 -3.11916 D105 3.13483 -0.00001 -0.00003 -0.00024 -0.00027 3.13456 D106 -0.00421 -0.00000 -0.00002 -0.00027 -0.00029 -0.00450 D107 -0.00693 0.00000 0.00002 0.00004 0.00006 -0.00688 D108 3.13721 0.00000 0.00004 0.00000 0.00004 3.13725 D109 -0.00460 0.00000 0.00001 0.00006 0.00007 -0.00453 D110 -3.13924 -0.00000 0.00000 0.00000 0.00001 -3.13924 D111 3.12332 0.00000 0.00002 -0.00001 0.00002 3.12334 D112 -0.01132 0.00000 0.00002 -0.00006 -0.00005 -0.01136 D113 0.00128 -0.00000 -0.00001 -0.00002 -0.00004 0.00124 D114 -3.13885 0.00000 0.00001 0.00003 0.00003 -3.13882 D115 3.14028 -0.00000 -0.00003 0.00001 -0.00002 3.14026 D116 0.00015 0.00000 -0.00001 0.00006 0.00005 0.00020 D117 -0.00117 -0.00000 -0.00000 -0.00005 -0.00005 -0.00122 D118 -3.13933 -0.00000 -0.00002 -0.00012 -0.00014 -3.13948 D119 3.13351 0.00000 0.00001 0.00001 0.00002 3.13353 D120 -0.00465 -0.00000 -0.00001 -0.00006 -0.00008 -0.00473 D121 0.00283 0.00000 0.00000 0.00003 0.00003 0.00286 D122 3.14099 0.00000 0.00002 0.00010 0.00012 3.14111 D123 -3.14022 -0.00000 -0.00002 -0.00002 -0.00004 -3.14026 D124 -0.00206 0.00000 -0.00000 0.00006 0.00005 -0.00200 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.021899 0.000006 NO RMS Displacement 0.004794 0.000004 NO Predicted change in Energy=-1.733162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750223 -1.562384 2.610844 2 9 0 -3.549192 -0.912049 1.746772 3 9 0 -6.945429 -0.982139 -1.471156 4 8 0 -0.786467 0.295862 -1.233687 5 7 0 -2.190485 2.003771 0.776076 6 7 0 1.566324 -1.042012 0.239362 7 7 0 -1.982520 2.740049 -0.334871 8 7 0 -3.812880 3.469862 0.759863 9 7 0 8.687959 0.800735 -1.722098 10 6 0 -1.505379 -0.184639 -0.124290 11 6 0 -0.869194 -1.544480 0.283621 12 6 0 -1.377304 0.831265 1.036202 13 6 0 -2.977465 -0.399426 -0.489046 14 6 0 -0.780861 -2.494221 -0.913583 15 6 0 0.495237 -1.357809 0.896234 16 6 0 -3.933116 -0.757751 0.459489 17 6 0 -3.426210 -0.245816 -1.801380 18 6 0 2.664176 -0.937231 1.069555 19 6 0 -5.270317 -0.959374 0.165873 20 6 0 -4.759863 -0.439544 -2.149804 21 6 0 -3.291220 2.441637 1.406605 22 6 0 2.408861 -1.181276 2.391434 23 6 0 -5.657366 -0.792974 -1.155296 24 6 0 3.968508 -0.574271 0.484214 25 6 0 -2.979004 3.608213 -0.299514 26 6 0 5.153407 -0.670200 1.225595 27 6 0 4.026514 -0.123687 -0.840599 28 6 0 6.369600 -0.315437 0.663931 29 6 0 5.238585 0.232058 -1.413055 30 6 0 6.413714 0.138159 -0.659759 31 6 0 7.673768 0.505093 -1.248152 32 1 0 -1.524184 -1.976490 1.047763 33 1 0 -0.331128 1.137451 1.113740 34 1 0 -1.704322 0.407181 1.985570 35 1 0 -0.116718 -2.074017 -1.669462 36 1 0 -1.768815 -2.649634 -1.353083 37 1 0 -0.384852 -3.460593 -0.594391 38 1 0 -1.018499 1.233982 -1.349633 39 1 0 -2.701856 0.024091 -2.560855 40 1 0 -5.978570 -1.232996 0.937614 41 1 0 -5.105764 -0.321262 -3.169421 42 1 0 -3.659079 1.989555 2.317247 43 1 0 3.086911 -1.150294 3.231266 44 1 0 -3.100626 4.365087 -1.060862 45 1 0 5.131799 -1.036686 2.246232 46 1 0 3.108102 -0.054892 -1.411690 47 1 0 7.285175 -0.392770 1.239321 48 1 0 5.281424 0.583118 -2.437957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.730548 4.679146 0.000000 4 O 4.538162 4.239673 6.294640 0.000000 5 N 4.973088 3.360111 6.047744 2.987870 0.000000 6 N 2.561394 5.334574 8.682131 3.081462 4.866054 7 N 5.886939 4.486147 6.306845 2.865740 1.348909 8 N 7.040706 4.499407 5.883079 4.817436 2.186744 9 N 9.346999 12.834117 15.736723 9.500432 11.226251 10 C 3.803535 2.864815 5.660759 1.406583 2.463568 11 C 2.835278 3.118199 6.349496 2.386613 3.818168 12 C 3.568673 2.874221 6.370188 2.405855 1.450414 13 C 4.985724 2.364008 4.129023 2.416276 2.827583 14 C 3.954001 4.152639 6.371749 2.808390 5.007387 15 C 1.745496 4.156864 7.817236 2.985624 4.304388 16 C 5.216265 1.352147 3.584937 3.725365 3.280701 17 C 6.216403 3.612254 3.610557 2.753895 3.637437 18 C 2.535667 6.250216 9.939907 4.328092 5.683605 19 C 6.525979 2.337467 2.342303 4.862026 4.317168 20 C 7.367875 4.107590 2.351951 4.143424 4.596984 21 C 5.815121 3.380750 5.775551 4.224840 1.341980 22 C 1.715945 5.998872 10.122352 5.053075 5.823049 23 C 7.472148 3.588952 1.339649 4.991729 4.855022 24 C 3.981995 7.630462 11.095217 5.130117 6.683164 25 C 7.008023 4.994514 6.178722 4.080633 2.086357 26 C 4.701376 8.721544 12.399661 6.501034 7.828470 27 C 4.971559 8.044086 11.023524 4.847198 6.766890 28 C 6.076409 9.995545 13.501596 7.428589 8.869406 29 C 6.289450 9.408427 12.244503 6.028059 7.944957 30 C 6.757501 10.303097 13.430567 7.224740 8.920447 31 C 8.191569 11.701825 14.696344 8.462835 10.180719 32 H 2.790633 2.392134 6.059999 3.303456 4.044781 33 H 3.271047 3.867443 7.411028 2.534959 2.078879 34 H 3.208573 2.280557 6.430270 3.349397 2.061148 35 H 4.397087 4.980231 6.918296 2.500957 5.187439 36 H 4.820828 3.974676 5.439836 3.107283 5.134716 37 H 3.894243 4.689261 7.067717 3.831572 5.915891 38 H 5.160758 4.538456 6.328859 0.973320 2.546520 39 H 6.417182 4.488874 4.495315 2.346050 3.913534 40 H 6.941530 2.580624 2.607665 5.831799 4.985212 41 H 8.321324 5.190462 2.589446 4.773283 5.428773 42 H 5.669604 2.959193 5.829499 4.871306 2.128891 43 H 2.452519 6.804288 11.081015 6.085246 6.620196 44 H 7.965261 5.994347 6.598764 4.684421 3.127061 45 H 4.428037 8.696240 12.636510 6.993668 8.063596 46 H 4.900297 7.418232 10.096376 3.914382 6.090931 47 H 6.778988 10.858667 14.498418 8.470028 9.784995 48 H 7.115150 9.885710 12.364492 6.192906 8.256978 6 7 8 9 10 6 N 0.000000 7 N 5.218048 0.000000 8 N 7.040154 2.254171 0.000000 9 N 7.613194 10.933639 13.021342 0.000000 10 C 3.209781 2.970825 4.411537 10.364753 0.000000 11 C 2.487204 4.469811 5.834014 10.043014 1.555729 12 C 3.578976 2.426846 3.601470 10.436411 1.547644 13 C 4.646452 3.296966 4.150792 11.791647 1.531737 14 C 2.991232 5.401525 6.896654 10.058279 2.545993 15 C 1.295545 4.944424 6.471852 8.867676 2.533824 16 C 5.511180 4.082944 4.239975 12.902703 2.561867 17 C 5.451968 3.626332 4.529431 12.159550 2.550680 18 C 1.380391 6.089876 7.840321 6.862931 4.401915 19 C 6.837536 4.974543 4.700540 14.194925 3.854759 20 C 6.789089 4.595370 4.964513 13.511667 3.841790 21 C 6.090485 2.198745 1.321987 12.489279 3.525647 22 C 2.315314 6.487970 7.937580 7.763800 4.758512 23 C 7.361303 5.163316 5.024114 14.444706 4.321115 24 C 2.459516 6.860783 8.773881 5.388105 5.521370 25 C 6.524951 1.322097 1.355274 12.084027 4.072836 26 C 3.738725 8.061408 9.886927 4.831729 6.811563 27 C 2.839397 6.675720 8.771042 4.833287 5.578410 28 C 4.876436 8.949386 10.863728 3.509098 7.915409 29 C 4.223652 7.719900 9.855656 3.509571 6.878634 30 C 5.069360 8.796142 10.848907 2.596105 7.943737 31 C 6.473570 9.953543 12.031836 1.157848 9.273379 32 H 3.328363 4.936343 5.914708 10.939514 2.141213 33 H 3.019092 2.719171 4.205707 9.460406 2.158589 34 H 3.980770 3.302137 3.915149 11.040887 2.200303 35 H 2.746137 5.332690 7.092096 9.262251 2.808147 36 H 4.030320 5.489181 6.789033 11.017501 2.766863 37 H 3.217416 6.408420 7.849623 10.086949 3.494060 38 H 3.792937 2.056044 4.154238 9.723259 1.936751 39 H 5.214897 3.584533 4.912726 11.447034 2.722494 40 H 7.579542 5.776912 5.180606 15.043842 4.715519 41 H 7.527020 5.211617 5.611010 13.914755 4.717442 42 H 6.388493 3.226115 2.154161 13.045266 3.914925 43 H 3.357886 7.317870 8.663763 7.727488 5.769001 44 H 7.260009 2.101898 2.150296 12.333393 4.911414 45 H 4.091475 8.458094 10.125490 5.636491 7.099119 46 H 2.465250 5.906409 8.064709 5.653605 4.791497 47 H 5.841805 9.908723 11.760809 3.487443 8.898123 48 H 4.859120 7.863854 10.063086 3.487735 7.211325 11 12 13 14 15 11 C 0.000000 12 C 2.543367 0.000000 13 C 2.520510 2.530117 0.000000 14 C 1.530721 3.900802 3.064877 0.000000 15 C 1.507253 2.884102 3.859684 2.489035 0.000000 16 C 3.168200 3.064268 1.393336 3.851930 4.490114 17 C 3.545714 3.661965 1.395418 3.583487 4.887883 18 C 3.670307 4.411605 5.877635 4.269114 2.216128 19 C 4.441407 4.372574 2.449414 4.865820 5.825272 20 C 4.720142 4.817394 2.436528 4.645686 6.143096 21 C 4.797544 2.528551 3.429806 6.003987 5.388276 22 C 3.914134 4.496891 6.158000 4.777163 2.434902 23 C 5.055871 5.075405 2.789379 5.170394 6.510172 24 C 4.938107 5.554991 7.016006 5.310042 3.584313 25 C 5.598356 3.472897 4.012118 6.515259 6.177502 26 C 6.158198 6.703764 8.314108 6.566480 4.720152 27 C 5.220200 5.799618 7.018216 5.360561 4.124266 28 C 7.352232 7.840155 9.418282 7.639682 5.970649 29 C 6.583294 7.080106 8.291926 6.626899 5.509977 30 C 7.534055 8.003539 9.408102 7.665230 6.299794 31 C 8.917919 9.340588 10.716491 8.977114 7.720111 32 H 1.095243 2.811618 2.638360 2.160429 2.117496 33 H 2.858560 1.092817 3.454564 4.183460 2.637519 34 H 2.720854 1.089994 2.897452 4.204283 3.023226 35 H 2.158972 4.165375 3.518738 1.090417 2.733173 36 H 2.170134 4.240120 2.696448 1.092413 3.442989 37 H 2.162633 4.697216 4.012915 1.092054 2.723642 38 H 3.226401 2.446044 2.691873 3.761131 3.748693 39 H 3.729626 3.917242 2.132539 3.570101 4.907394 40 H 5.160470 5.044059 3.425905 5.659841 6.475142 41 H 5.600739 5.737333 3.423474 5.339976 6.998227 42 H 4.940495 2.861679 3.747946 6.231103 5.521092 43 H 4.949218 5.354820 7.154102 5.826282 3.494597 44 H 6.458321 4.455942 4.800284 7.242452 7.036476 45 H 6.334163 6.879087 8.581842 6.860640 4.839765 46 H 4.572946 5.186166 6.164747 4.617626 3.721716 47 H 8.290569 8.750889 10.407165 8.608834 6.866751 48 H 7.054343 7.514653 8.542417 6.967426 6.147488 16 17 18 19 20 16 C 0.000000 17 C 2.372881 0.000000 18 C 6.627870 6.768540 0.000000 19 C 1.383824 2.789262 7.985820 0.000000 20 C 2.755573 1.391962 8.107301 2.427581 0.000000 21 C 3.397814 4.187098 6.855443 4.125907 4.806886 22 C 6.643227 7.245885 1.368250 7.998259 8.518428 23 C 2.362585 2.386391 8.615036 1.386716 1.385450 24 C 7.903792 7.746850 1.475007 9.252326 9.118150 25 C 4.532996 4.160425 7.374340 5.131232 4.793680 26 C 9.119182 9.107827 2.508371 10.481443 10.474705 27 C 8.089993 7.515393 2.483246 9.388420 8.888994 28 C 10.314233 10.101510 3.779064 11.668350 11.480307 29 C 9.413089 8.686647 3.762735 10.693435 10.048025 30 C 10.445681 9.913367 4.266852 11.764473 11.287284 31 C 11.799601 11.139096 5.705093 13.103186 12.502020 32 H 2.763032 3.838041 4.315425 3.980675 4.801694 33 H 4.122397 4.471118 3.643913 5.448919 5.722878 34 H 2.941685 4.210974 4.661577 4.230259 5.211007 35 H 4.563977 3.783182 4.065448 5.583052 4.945809 36 H 3.398359 2.954026 5.334127 4.174294 3.803371 37 H 4.583252 4.587098 4.293326 5.540927 5.539564 38 H 3.966726 2.861984 4.912101 5.018518 4.175975 39 H 3.354066 1.083670 6.549681 3.872886 2.149258 40 H 2.153681 3.871841 8.648812 1.082624 3.412765 41 H 3.838570 2.167516 8.872446 3.399772 1.083169 42 H 3.327769 4.691929 7.078585 3.990072 5.202575 43 H 7.557619 8.280480 2.212937 8.903726 9.541118 44 H 5.408140 4.681325 8.117031 5.878973 5.198398 45 H 9.243535 9.499904 2.735621 10.608388 10.840973 46 H 7.319432 6.548706 2.670613 8.573489 7.911867 47 H 11.251284 11.135584 4.656059 12.614028 12.512845 48 H 9.751967 8.770134 4.632935 10.977179 10.097341 21 22 23 24 25 21 C 0.000000 22 C 6.825417 0.000000 23 C 4.756541 8.820096 0.000000 24 C 7.915185 2.537409 9.766948 0.000000 25 C 2.090267 7.694771 5.222684 8.147105 0.000000 26 C 9.001556 3.025378 11.070525 1.401012 9.314874 27 C 8.073416 3.765811 9.712081 1.400543 7.955950 28 C 10.073950 4.406971 12.173148 2.421681 10.184285 29 C 9.251502 4.947625 10.947094 2.421341 8.953612 30 C 10.186344 5.204761 12.117076 2.792000 10.019690 31 C 11.446786 6.618888 13.394504 4.230257 11.136015 32 H 4.771900 4.231626 4.830877 5.696794 5.926260 33 H 3.247895 3.810057 6.102776 4.670456 3.887570 34 H 2.644326 4.427888 5.189602 5.949648 4.134371 35 H 6.319080 4.864813 5.710011 4.855576 6.508239 36 H 5.987874 5.799178 4.313599 6.371786 6.460279 37 H 6.876574 4.681375 5.935504 5.333478 7.535555 38 H 3.771013 5.619240 5.066103 5.612754 3.253198 39 H 4.683227 7.217861 3.373163 7.356917 4.246929 40 H 4.576540 8.512653 2.162651 9.979170 5.827965 41 H 5.645014 9.387882 2.140906 9.785472 5.310390 42 H 1.081188 6.846866 4.877926 8.253078 3.151189 43 H 7.543998 1.079828 9.789381 2.941991 8.479688 44 H 3.134387 8.546049 5.757728 8.761117 1.080418 45 H 9.151555 2.730637 11.315294 2.161431 9.687158 46 H 7.424740 4.027585 8.800224 2.145811 7.190837 47 H 10.950889 5.072232 13.168284 3.406378 11.123365 48 H 9.577316 5.889629 11.099368 3.406227 9.053110 26 27 28 29 30 26 C 0.000000 27 C 2.416137 0.000000 28 C 1.385802 2.791134 0.000000 29 C 2.789946 1.386858 2.427513 0.000000 30 C 2.407567 2.408316 1.399947 1.399000 0.000000 31 C 3.721957 3.723429 2.455644 2.455985 1.438257 32 H 6.806485 6.148906 8.075781 7.527838 8.390327 33 H 5.775831 4.939529 6.871169 6.182728 7.045337 34 H 6.983319 6.411827 8.213228 7.732093 8.542402 35 H 6.174647 4.653727 7.114045 5.836351 6.968483 36 H 7.647541 6.342625 8.703483 7.577030 8.672154 37 H 6.463046 5.536761 7.556322 6.777088 7.692580 38 H 6.953426 5.249242 7.812756 6.337111 7.544173 39 H 8.747822 6.946372 9.633579 8.025665 9.312400 40 H 11.149914 10.222246 12.385238 11.554072 12.569819 41 H 11.166400 9.426609 12.098702 10.506975 11.798637 42 H 9.269623 8.573571 10.422133 9.806751 10.665430 43 H 2.919523 4.303122 4.250205 5.301916 5.278997 44 H 9.935344 8.425778 10.703616 9.313882 10.418755 45 H 1.084656 3.403490 2.134485 3.874468 3.386496 46 H 3.393692 1.083678 3.874720 2.149720 3.395546 47 H 2.149788 3.875221 1.084126 3.407938 2.155884 48 H 3.874120 2.150796 3.407821 1.084206 2.154543 31 32 33 34 35 31 C 0.000000 32 H 9.799582 0.000000 33 H 8.369992 3.335320 0.000000 34 H 9.920439 2.567843 1.782987 0.000000 35 H 8.217115 3.061664 4.255080 4.694261 0.000000 36 H 9.956188 2.505401 4.742802 4.527127 1.777879 37 H 9.005301 2.489440 4.905365 4.832895 1.774899 38 H 8.723365 4.038609 2.559298 3.503931 3.443597 39 H 10.469390 4.290847 4.512491 4.670312 3.446677 40 H 13.935023 4.517352 6.127286 4.696551 6.470353 41 H 12.949539 5.775131 6.578028 6.218872 5.496600 42 H 11.972850 4.679624 3.640024 2.536729 6.704833 43 H 6.621537 5.168411 4.626086 5.189739 5.927362 44 H 11.446493 6.866373 4.776678 5.186081 7.122932 45 H 4.587964 6.828006 5.987735 6.991798 6.629905 46 H 4.602786 5.585654 4.430325 5.908833 3.813499 47 H 2.672954 8.952634 7.769518 9.055819 8.128691 48 H 2.673020 8.063382 6.665026 8.270380 6.065548 36 37 38 39 40 36 H 0.000000 37 H 1.774435 0.000000 38 H 3.955434 4.796972 0.000000 39 H 3.078650 4.623690 2.400955 0.000000 40 H 4.997619 6.212802 5.993311 4.955442 0.000000 41 H 4.455965 6.226812 4.736680 2.503676 4.296601 42 H 6.210193 6.993019 4.581436 5.345578 4.203362 43 H 6.844147 5.659176 6.597257 8.272706 9.351503 44 H 7.146008 8.296644 3.771268 4.610124 6.604165 45 H 7.948279 6.661675 7.477456 9.251999 11.188892 46 H 5.524531 4.946465 4.323643 5.923043 9.459110 47 H 9.684457 8.461876 8.848729 10.693731 13.293755 48 H 7.831570 7.201182 6.426282 8.003772 11.894545 41 42 43 44 45 41 H 0.000000 42 H 6.126687 0.000000 43 H 10.429573 7.496830 0.000000 44 H 5.516200 4.167331 9.334206 0.000000 45 H 11.603828 9.297457 2.272612 10.386955 0.000000 46 H 8.404056 7.992464 4.770471 7.629390 4.294143 47 H 13.152090 11.252293 4.708196 11.653021 2.462829 48 H 10.452110 10.223631 6.321447 9.298303 4.958607 46 47 48 46 H 0.000000 47 H 4.958826 0.000000 48 H 2.486686 4.299971 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894236 0.0618772 0.0598875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.5501175152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000322 -0.000151 0.000765 Rot= 1.000000 0.000055 -0.000021 0.000011 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3685 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833795 A.U. after 8 cycles NFock= 8 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 0.000005788 0.000004494 -0.000005955 2 9 -0.000023065 0.000004074 0.000004887 3 9 0.000010531 0.000002548 0.000003330 4 8 0.000068046 -0.000008955 0.000035840 5 7 -0.000002927 0.000014335 -0.000054776 6 7 -0.000019605 0.000032067 -0.000022320 7 7 0.000042026 -0.000011700 -0.000019178 8 7 -0.000025535 0.000001452 0.000024391 9 7 0.000033833 0.000000034 0.000016007 10 6 -0.000045889 0.000024590 0.000003050 11 6 0.000006231 -0.000040868 0.000004667 12 6 0.000015787 0.000026087 0.000026534 13 6 0.000011741 -0.000011444 -0.000049472 14 6 -0.000005193 0.000000459 -0.000018327 15 6 -0.000014264 -0.000038760 0.000029242 16 6 -0.000055438 -0.000023602 0.000016307 17 6 -0.000010553 0.000002462 -0.000019688 18 6 -0.000001924 -0.000021480 0.000009182 19 6 0.000041629 -0.000000327 0.000042312 20 6 0.000001277 0.000004168 0.000000330 21 6 -0.000016308 -0.000002702 0.000029180 22 6 0.000008324 0.000004681 -0.000007940 23 6 -0.000015990 0.000006238 -0.000029053 24 6 0.000011505 -0.000007401 0.000023836 25 6 0.000005877 -0.000027657 0.000032405 26 6 0.000031659 -0.000005354 0.000028591 27 6 0.000017388 0.000028507 -0.000076656 28 6 -0.000008345 -0.000020405 0.000048073 29 6 -0.000024243 0.000003806 -0.000023413 30 6 0.000024065 0.000002792 0.000001515 31 6 -0.000080224 0.000007323 -0.000032104 32 1 0.000026671 0.000017346 -0.000020467 33 1 -0.000000093 0.000002366 0.000009479 34 1 0.000007198 0.000011683 -0.000013580 35 1 0.000000767 -0.000002548 -0.000005846 36 1 0.000004606 0.000007800 0.000000263 37 1 -0.000006633 0.000009098 -0.000001410 38 1 -0.000033742 -0.000002603 0.000007367 39 1 -0.000006045 0.000005387 0.000002542 40 1 -0.000010940 -0.000003840 0.000002174 41 1 -0.000003233 0.000003315 -0.000009371 42 1 0.000003839 0.000005011 0.000003188 43 1 0.000008252 -0.000006270 0.000004489 44 1 0.000005860 -0.000006606 0.000003666 45 1 0.000002458 0.000003002 -0.000004257 46 1 0.000022909 0.000005972 0.000001490 47 1 -0.000000857 -0.000004946 0.000010090 48 1 -0.000007221 0.000006370 -0.000010614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080224 RMS 0.000021705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074926 RMS 0.000016858 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= -1.16D-06 DEPred=-1.73D-06 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D-01 4.3513D-02 Trust test= 6.69D-01 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00337 0.00429 0.00609 0.00699 0.00923 Eigenvalues --- 0.00996 0.01096 0.01272 0.01486 0.01490 Eigenvalues --- 0.01578 0.01672 0.01703 0.01760 0.01795 Eigenvalues --- 0.02008 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02175 0.02184 0.02185 0.02194 0.02206 Eigenvalues --- 0.02209 0.02215 0.02236 0.02239 0.02271 Eigenvalues --- 0.02275 0.02286 0.02392 0.02417 0.02495 Eigenvalues --- 0.02558 0.02620 0.02678 0.03939 0.04886 Eigenvalues --- 0.05042 0.05456 0.05644 0.05717 0.05727 Eigenvalues --- 0.06021 0.06685 0.07495 0.09171 0.12551 Eigenvalues --- 0.14194 0.15888 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16023 0.16055 0.16208 0.16818 Eigenvalues --- 0.17243 0.18840 0.19881 0.21870 0.22204 Eigenvalues --- 0.22517 0.22570 0.23246 0.23578 0.23817 Eigenvalues --- 0.24164 0.24405 0.24624 0.24892 0.24984 Eigenvalues --- 0.25000 0.25000 0.25142 0.25581 0.26710 Eigenvalues --- 0.27723 0.28080 0.28803 0.29290 0.29694 Eigenvalues --- 0.30171 0.31792 0.32716 0.33896 0.34365 Eigenvalues --- 0.34458 0.34569 0.34602 0.34836 0.35200 Eigenvalues --- 0.35357 0.35462 0.35481 0.35515 0.35559 Eigenvalues --- 0.35622 0.35706 0.35839 0.35991 0.36063 Eigenvalues --- 0.36751 0.38834 0.39822 0.41898 0.42467 Eigenvalues --- 0.42977 0.43549 0.45066 0.45661 0.46300 Eigenvalues --- 0.46617 0.46912 0.47217 0.47429 0.47621 Eigenvalues --- 0.47981 0.48127 0.49102 0.49378 0.52406 Eigenvalues --- 0.52806 0.53478 0.54875 0.56621 0.60339 Eigenvalues --- 0.62180 0.65590 1.29418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.19048828D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89237 0.24830 -0.08076 -0.04926 0.00955 RFO-DIIS coefs: -0.00673 -0.01347 Iteration 1 RMS(Cart)= 0.00219994 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000164 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 3.29851 -0.00000 -0.00011 0.00008 -0.00003 3.29848 R2 3.24267 0.00001 -0.00004 0.00011 0.00007 3.24274 R3 2.55519 -0.00000 -0.00005 0.00007 0.00002 2.55521 R4 2.53157 -0.00001 0.00008 -0.00013 -0.00005 2.53151 R5 2.65806 -0.00002 0.00006 -0.00008 -0.00002 2.65804 R6 1.83931 0.00000 0.00000 0.00001 0.00001 1.83932 R7 2.54907 -0.00002 -0.00002 0.00004 0.00002 2.54909 R8 2.74088 -0.00002 0.00009 -0.00016 -0.00007 2.74081 R9 2.53597 0.00002 -0.00005 0.00007 0.00002 2.53600 R10 2.44823 0.00002 0.00005 -0.00005 -0.00000 2.44822 R11 2.60856 0.00002 -0.00003 0.00003 0.00000 2.60857 R12 2.49840 0.00000 0.00001 -0.00001 0.00000 2.49840 R13 2.49819 -0.00002 0.00005 -0.00009 -0.00003 2.49816 R14 2.56110 0.00002 -0.00002 0.00002 0.00000 2.56110 R15 2.18802 0.00002 0.00000 -0.00000 -0.00000 2.18801 R16 2.93990 0.00002 -0.00010 0.00022 0.00012 2.94002 R17 2.92462 0.00003 0.00001 0.00004 0.00005 2.92467 R18 2.89456 0.00007 -0.00009 0.00024 0.00015 2.89472 R19 2.89264 0.00000 -0.00006 0.00012 0.00006 2.89270 R20 2.84830 0.00001 0.00001 0.00003 0.00004 2.84833 R21 2.06971 -0.00004 0.00001 -0.00006 -0.00004 2.06967 R22 2.06512 0.00000 -0.00001 0.00003 0.00001 2.06514 R23 2.05979 -0.00002 0.00002 -0.00006 -0.00004 2.05975 R24 2.63302 0.00007 -0.00002 0.00013 0.00012 2.63314 R25 2.63696 0.00003 -0.00004 0.00006 0.00002 2.63698 R26 2.06059 0.00000 -0.00001 0.00001 -0.00000 2.06059 R27 2.06436 -0.00001 0.00002 -0.00004 -0.00002 2.06434 R28 2.06368 -0.00001 0.00001 -0.00003 -0.00002 2.06366 R29 2.61505 -0.00003 0.00002 -0.00007 -0.00005 2.61499 R30 2.63043 -0.00000 0.00003 -0.00002 0.00001 2.63044 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00002 -0.00003 -0.00001 2.58561 R33 2.78736 0.00003 -0.00002 0.00009 0.00007 2.78743 R34 2.62051 0.00003 -0.00002 0.00008 0.00006 2.62058 R35 2.04586 0.00001 -0.00001 0.00003 0.00002 2.04588 R36 2.61812 -0.00000 -0.00002 0.00001 -0.00001 2.61811 R37 2.04689 0.00001 -0.00001 0.00003 0.00002 2.04691 R38 2.04315 -0.00000 -0.00000 0.00001 0.00000 2.04315 R39 2.04058 0.00001 -0.00001 0.00003 0.00002 2.04060 R40 2.64753 0.00002 0.00000 0.00002 0.00002 2.64755 R41 2.64664 0.00007 -0.00006 0.00018 0.00012 2.64676 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04170 R43 2.61879 -0.00003 0.00002 -0.00009 -0.00007 2.61872 R44 2.04970 -0.00000 -0.00001 0.00002 0.00001 2.04972 R45 2.62078 -0.00003 0.00004 -0.00009 -0.00005 2.62073 R46 2.04786 -0.00002 0.00001 -0.00005 -0.00004 2.04782 R47 2.64552 0.00005 -0.00003 0.00012 0.00009 2.64561 R48 2.04870 0.00001 -0.00001 0.00003 0.00002 2.04872 R49 2.64373 0.00002 -0.00001 0.00002 0.00001 2.64374 R50 2.04885 0.00001 -0.00001 0.00005 0.00003 2.04888 R51 2.71791 -0.00003 0.00002 -0.00007 -0.00005 2.71787 A1 1.56037 0.00001 0.00001 0.00002 0.00003 1.56040 A2 1.87692 -0.00005 -0.00004 -0.00015 -0.00019 1.87673 A3 2.09730 -0.00001 0.00007 -0.00008 -0.00001 2.09729 A4 1.91275 0.00004 -0.00002 0.00011 0.00009 1.91284 A5 2.26447 -0.00002 -0.00005 -0.00004 -0.00009 2.26438 A6 1.95099 -0.00000 -0.00005 0.00011 0.00006 1.95104 A7 1.79281 -0.00004 -0.00001 -0.00004 -0.00005 1.79276 A8 1.79160 -0.00002 -0.00008 0.00018 0.00010 1.79170 A9 1.87171 -0.00002 -0.00005 -0.00009 -0.00014 1.87157 A10 1.90168 -0.00003 0.00006 -0.00036 -0.00030 1.90138 A11 1.92974 0.00001 0.00008 -0.00012 -0.00004 1.92970 A12 1.92124 0.00002 0.00011 -0.00001 0.00010 1.92134 A13 1.91015 -0.00001 -0.00009 0.00021 0.00012 1.91027 A14 1.92852 0.00002 -0.00010 0.00035 0.00025 1.92876 A15 1.93998 -0.00002 -0.00009 0.00005 -0.00004 1.93994 A16 1.94819 0.00001 0.00009 -0.00014 -0.00004 1.94814 A17 1.85788 0.00001 0.00004 -0.00002 0.00002 1.85790 A18 1.92036 0.00000 0.00002 -0.00006 -0.00003 1.92033 A19 1.91288 0.00000 -0.00011 0.00018 0.00007 1.91296 A20 1.88246 0.00000 0.00004 -0.00001 0.00003 1.88249 A21 1.92812 -0.00003 0.00006 -0.00019 -0.00014 1.92798 A22 1.89965 0.00001 0.00004 0.00001 0.00005 1.89969 A23 1.87814 0.00000 -0.00010 0.00009 -0.00000 1.87813 A24 1.89267 0.00001 0.00004 -0.00009 -0.00005 1.89262 A25 1.95291 0.00002 -0.00003 0.00017 0.00013 1.95304 A26 1.91179 -0.00001 0.00000 0.00001 0.00001 1.91180 A27 2.13307 0.00004 -0.00014 0.00023 0.00009 2.13316 A28 2.11482 -0.00002 0.00011 -0.00017 -0.00006 2.11475 A29 2.03530 -0.00002 0.00004 -0.00006 -0.00002 2.03527 A30 1.91582 0.00001 0.00006 -0.00009 -0.00003 1.91579 A31 1.92916 -0.00001 -0.00005 0.00007 0.00001 1.92917 A32 1.91917 -0.00001 0.00000 -0.00002 -0.00002 1.91916 A33 1.90368 -0.00000 -0.00002 0.00005 0.00003 1.90370 A34 1.89944 0.00000 0.00001 -0.00000 0.00000 1.89944 A35 1.89616 0.00000 0.00001 -0.00001 0.00000 1.89616 A36 1.98870 -0.00000 0.00004 -0.00008 -0.00004 1.98866 A37 2.11411 0.00004 -0.00003 0.00020 0.00017 2.11428 A38 2.18037 -0.00003 -0.00001 -0.00012 -0.00013 2.18025 A39 2.07454 0.00003 -0.00007 0.00014 0.00007 2.07461 A40 2.04850 -0.00003 0.00008 -0.00014 -0.00006 2.04844 A41 2.16011 0.00000 -0.00001 0.00000 -0.00001 2.16010 A42 2.12728 0.00001 -0.00002 0.00004 0.00002 2.12730 A43 2.06187 -0.00000 0.00009 -0.00014 -0.00005 2.06182 A44 2.09401 -0.00001 -0.00007 0.00010 0.00003 2.09403 A45 2.00324 -0.00000 0.00002 -0.00003 -0.00002 2.00322 A46 2.07522 0.00004 -0.00001 0.00010 0.00009 2.07531 A47 2.20469 -0.00003 -0.00001 -0.00007 -0.00008 2.20462 A48 2.04246 0.00000 -0.00003 0.00005 0.00002 2.04249 A49 2.11500 0.00001 -0.00001 0.00005 0.00004 2.11504 A50 2.12572 -0.00001 0.00004 -0.00010 -0.00006 2.12566 A51 2.06746 -0.00000 -0.00002 0.00002 -0.00000 2.06746 A52 2.12515 0.00000 -0.00003 0.00005 0.00002 2.12516 A53 2.09058 0.00000 0.00006 -0.00007 -0.00001 2.09057 A54 1.92579 -0.00001 0.00006 -0.00018 -0.00012 1.92567 A55 2.13931 0.00001 0.00000 0.00009 0.00009 2.13940 A56 2.21807 0.00000 -0.00007 0.00009 0.00003 2.21810 A57 1.92145 0.00000 -0.00001 -0.00001 -0.00003 1.92142 A58 2.11050 -0.00000 -0.00005 0.00010 0.00005 2.11055 A59 2.25119 -0.00000 0.00006 -0.00008 -0.00002 2.25117 A60 2.06696 -0.00000 -0.00003 0.00001 -0.00002 2.06694 A61 2.08247 -0.00000 -0.00002 0.00004 0.00002 2.08249 A62 2.13376 0.00001 0.00004 -0.00005 -0.00000 2.13376 A63 2.11886 -0.00004 0.00003 -0.00013 -0.00011 2.11875 A64 2.08423 0.00003 0.00000 0.00006 0.00007 2.08430 A65 2.08009 0.00001 -0.00003 0.00007 0.00004 2.08013 A66 2.00162 0.00004 0.00005 -0.00008 -0.00003 2.00159 A67 2.12470 -0.00003 -0.00002 -0.00002 -0.00003 2.12467 A68 2.15685 -0.00001 -0.00004 0.00010 0.00006 2.15691 A69 2.10625 -0.00001 0.00002 -0.00005 -0.00003 2.10622 A70 2.09929 0.00001 0.00001 -0.00000 0.00001 2.09929 A71 2.07757 0.00000 -0.00003 0.00005 0.00002 2.07759 A72 2.10502 -0.00000 0.00003 -0.00005 -0.00002 2.10500 A73 2.07581 0.00001 0.00003 -0.00001 0.00002 2.07583 A74 2.10235 -0.00001 -0.00006 0.00006 0.00000 2.10235 A75 2.08728 -0.00001 0.00000 -0.00000 -0.00000 2.08727 A76 2.10342 -0.00001 -0.00001 -0.00001 -0.00002 2.10340 A77 2.09247 0.00002 0.00001 0.00001 0.00002 2.09249 A78 2.08822 -0.00002 -0.00001 -0.00001 -0.00002 2.08820 A79 2.10341 0.00000 -0.00001 0.00001 -0.00001 2.10340 A80 2.09156 0.00002 0.00002 0.00000 0.00003 2.09159 A81 2.09949 0.00003 -0.00001 0.00005 0.00004 2.09952 A82 2.09103 0.00000 0.00002 0.00000 0.00002 2.09106 A83 2.09266 -0.00003 -0.00001 -0.00005 -0.00006 2.09260 A84 3.14192 -0.00007 -0.00020 -0.00272 -0.00293 3.13899 A85 3.14141 0.00000 0.00001 0.00012 0.00012 3.14153 D1 0.00642 -0.00001 -0.00014 0.00001 -0.00013 0.00630 D2 -3.13600 -0.00000 0.00005 -0.00004 0.00001 -3.13598 D3 -0.00641 0.00000 0.00015 -0.00014 0.00001 -0.00640 D4 3.12581 0.00000 0.00001 0.00015 0.00016 3.12597 D5 -2.88947 -0.00002 -0.00046 -0.00056 -0.00102 -2.89049 D6 -0.81037 -0.00002 -0.00033 -0.00082 -0.00115 -0.81152 D7 1.31232 -0.00001 -0.00037 -0.00070 -0.00106 1.31126 D8 3.02853 -0.00000 -0.00021 0.00023 0.00002 3.02855 D9 0.01470 -0.00000 -0.00024 0.00030 0.00006 0.01476 D10 -1.02236 0.00001 0.00004 0.00064 0.00068 -1.02168 D11 1.05388 0.00000 0.00014 0.00043 0.00057 1.05445 D12 3.12423 -0.00000 0.00011 0.00050 0.00061 3.12484 D13 1.96248 0.00001 0.00008 0.00056 0.00065 1.96313 D14 -2.24447 0.00001 0.00019 0.00034 0.00053 -2.24394 D15 -0.17411 0.00000 0.00015 0.00041 0.00057 -0.17355 D16 -0.02061 0.00000 0.00027 -0.00036 -0.00009 -0.02070 D17 3.12723 0.00000 0.00006 0.00002 0.00008 3.12730 D18 -3.01844 0.00000 0.00023 -0.00028 -0.00005 -3.01850 D19 0.12939 0.00000 0.00001 0.00011 0.00012 0.12951 D20 -0.00446 0.00001 0.00009 0.00012 0.00021 -0.00425 D21 3.13800 0.00000 -0.00011 0.00017 0.00006 3.13806 D22 -0.00070 -0.00001 0.00003 -0.00023 -0.00020 -0.00090 D23 -3.13436 -0.00001 -0.00002 -0.00020 -0.00021 -3.13457 D24 -0.00448 0.00000 0.00014 -0.00015 -0.00001 -0.00449 D25 3.13170 0.00000 0.00006 -0.00004 0.00002 3.13173 D26 0.01649 -0.00000 -0.00017 0.00025 0.00008 0.01656 D27 -3.13170 -0.00000 0.00005 -0.00015 -0.00010 -3.13180 D28 -0.00735 -0.00000 0.00002 -0.00006 -0.00004 -0.00739 D29 3.13977 -0.00000 0.00010 -0.00017 -0.00007 3.13969 D30 -0.91752 -0.00002 -0.00165 -0.00005 -0.00170 -0.91923 D31 1.23373 -0.00002 -0.00161 -0.00019 -0.00181 1.23192 D32 -2.99958 -0.00001 -0.00149 -0.00029 -0.00178 -3.00136 D33 -2.98398 0.00001 -0.00175 0.00043 -0.00131 -2.98530 D34 -0.83273 0.00001 -0.00171 0.00029 -0.00142 -0.83415 D35 1.21714 0.00002 -0.00159 0.00020 -0.00139 1.21575 D36 1.17642 -0.00002 -0.00163 -0.00012 -0.00176 1.17466 D37 -2.95552 -0.00003 -0.00160 -0.00026 -0.00186 -2.95738 D38 -0.90564 -0.00002 -0.00148 -0.00036 -0.00184 -0.90748 D39 1.29100 0.00001 0.00046 0.00001 0.00047 1.29147 D40 -0.78947 0.00001 0.00036 0.00017 0.00052 -0.78895 D41 -2.90004 0.00001 0.00035 0.00011 0.00046 -2.89958 D42 -2.94426 -0.00002 0.00050 -0.00031 0.00018 -2.94407 D43 1.25846 -0.00001 0.00039 -0.00016 0.00024 1.25869 D44 -0.85211 -0.00002 0.00039 -0.00021 0.00017 -0.85193 D45 -0.83245 0.00000 0.00039 0.00017 0.00056 -0.83189 D46 -2.91291 0.00001 0.00029 0.00032 0.00061 -2.91230 D47 1.25971 0.00000 0.00028 0.00027 0.00055 1.26025 D48 -3.04027 0.00000 0.00076 0.00010 0.00086 -3.03941 D49 0.10353 -0.00000 0.00079 -0.00006 0.00073 0.10426 D50 1.18492 0.00003 0.00083 0.00014 0.00098 1.18589 D51 -1.95447 0.00002 0.00086 -0.00001 0.00085 -1.95363 D52 -0.93348 -0.00001 0.00082 -0.00020 0.00062 -0.93286 D53 2.21032 -0.00002 0.00085 -0.00036 0.00049 2.21080 D54 1.10833 0.00000 0.00009 0.00005 0.00015 1.10848 D55 -0.99230 0.00000 0.00012 0.00001 0.00013 -0.99217 D56 -3.08575 0.00000 0.00014 -0.00002 0.00013 -3.08562 D57 -1.05879 0.00000 0.00002 0.00024 0.00026 -1.05853 D58 3.12377 0.00000 0.00004 0.00019 0.00023 3.12400 D59 1.03032 0.00001 0.00006 0.00017 0.00023 1.03056 D60 -3.12598 -0.00000 0.00002 0.00017 0.00019 -3.12579 D61 1.05657 -0.00000 0.00005 0.00012 0.00017 1.05674 D62 -1.03688 0.00000 0.00007 0.00010 0.00017 -1.03670 D63 1.86301 0.00001 0.00007 -0.00027 -0.00020 1.86281 D64 -1.27951 0.00002 0.00028 -0.00032 -0.00005 -1.27955 D65 -2.25781 -0.00001 0.00004 -0.00035 -0.00031 -2.25813 D66 0.88285 -0.00000 0.00025 -0.00040 -0.00015 0.88270 D67 -0.17199 -0.00000 -0.00006 -0.00016 -0.00022 -0.17221 D68 2.96868 0.00000 0.00015 -0.00022 -0.00007 2.96861 D69 0.00803 0.00001 0.00000 0.00015 0.00016 0.00818 D70 3.14122 -0.00000 -0.00002 -0.00004 -0.00006 3.14116 D71 -3.13568 0.00001 -0.00002 0.00031 0.00029 -3.13539 D72 -0.00249 0.00000 -0.00005 0.00012 0.00007 -0.00242 D73 3.13962 0.00000 0.00004 -0.00005 -0.00001 3.13960 D74 0.00713 0.00000 0.00008 -0.00012 -0.00004 0.00709 D75 0.00011 -0.00000 0.00007 -0.00020 -0.00014 -0.00003 D76 -3.13238 -0.00000 0.00011 -0.00027 -0.00017 -3.13255 D77 3.13633 -0.00001 -0.00002 -0.00016 -0.00019 3.13614 D78 -0.00343 -0.00001 -0.00003 -0.00011 -0.00014 -0.00356 D79 0.00302 0.00000 0.00000 0.00002 0.00002 0.00305 D80 -3.13673 0.00000 -0.00000 0.00008 0.00007 -3.13666 D81 0.00154 0.00000 -0.00004 0.00015 0.00011 0.00165 D82 -3.13992 0.00000 -0.00001 0.00003 0.00002 -3.13990 D83 3.13387 0.00000 -0.00008 0.00022 0.00014 3.13400 D84 -0.00759 0.00000 -0.00005 0.00010 0.00005 -0.00754 D85 0.00548 0.00000 -0.00013 0.00024 0.00010 0.00559 D86 -3.12576 0.00000 0.00002 -0.00008 -0.00006 -3.12583 D87 3.13845 0.00000 -0.00008 0.00020 0.00011 3.13857 D88 0.00720 -0.00000 0.00007 -0.00013 -0.00005 0.00715 D89 -2.95227 -0.00001 0.00001 -0.00043 -0.00042 -2.95269 D90 0.18948 -0.00000 -0.00004 -0.00027 -0.00031 0.18917 D91 0.19827 -0.00000 -0.00004 -0.00039 -0.00043 0.19784 D92 -2.94316 -0.00000 -0.00010 -0.00022 -0.00032 -2.94348 D93 3.14081 0.00000 -0.00001 0.00006 0.00005 3.14086 D94 -0.00120 -0.00000 0.00003 -0.00008 -0.00006 -0.00126 D95 -0.00263 -0.00000 -0.00001 0.00001 0.00000 -0.00263 D96 3.13854 -0.00000 0.00003 -0.00014 -0.00011 3.13844 D97 3.14020 -0.00000 0.00003 -0.00015 -0.00012 3.14008 D98 -0.00098 0.00000 -0.00001 -0.00000 -0.00001 -0.00099 D99 -0.00153 -0.00000 -0.00000 -0.00003 -0.00003 -0.00156 D100 3.14048 0.00000 -0.00004 0.00012 0.00008 3.14056 D101 -3.13289 -0.00000 -0.00004 0.00009 0.00005 -3.13284 D102 0.02259 -0.00000 -0.00004 0.00005 0.00001 0.02260 D103 0.00854 -0.00000 0.00001 -0.00007 -0.00006 0.00848 D104 -3.11916 -0.00000 0.00001 -0.00012 -0.00010 -3.11926 D105 3.13456 0.00000 0.00004 -0.00009 -0.00005 3.13451 D106 -0.00450 0.00000 0.00004 -0.00008 -0.00005 -0.00455 D107 -0.00688 0.00000 -0.00001 0.00007 0.00006 -0.00682 D108 3.13725 0.00000 -0.00002 0.00008 0.00006 3.13731 D109 -0.00453 0.00000 -0.00001 0.00005 0.00004 -0.00449 D110 -3.13924 -0.00000 -0.00000 -0.00001 -0.00001 -3.13925 D111 3.12334 0.00000 -0.00001 0.00009 0.00008 3.12342 D112 -0.01136 0.00000 -0.00000 0.00003 0.00003 -0.01134 D113 0.00124 -0.00000 0.00001 -0.00005 -0.00004 0.00120 D114 -3.13882 0.00000 -0.00001 0.00002 0.00001 -3.13881 D115 3.14026 -0.00000 0.00001 -0.00005 -0.00004 3.14022 D116 0.00020 0.00000 -0.00000 0.00001 0.00001 0.00021 D117 -0.00122 -0.00000 0.00001 -0.00003 -0.00002 -0.00124 D118 -3.13948 -0.00000 0.00002 -0.00010 -0.00008 -3.13955 D119 3.13353 0.00000 -0.00000 0.00004 0.00003 3.13356 D120 -0.00473 -0.00000 0.00001 -0.00003 -0.00002 -0.00475 D121 0.00286 0.00000 -0.00000 0.00002 0.00002 0.00288 D122 3.14111 0.00000 -0.00002 0.00010 0.00007 3.14119 D123 -3.14026 -0.00000 0.00001 -0.00004 -0.00003 -3.14029 D124 -0.00200 0.00000 -0.00001 0.00003 0.00002 -0.00198 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.010252 0.000006 NO RMS Displacement 0.002200 0.000004 NO Predicted change in Energy=-3.092935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751572 -1.561138 2.612096 2 9 0 -3.552105 -0.910919 1.746227 3 9 0 -6.943598 -0.982116 -1.476581 4 8 0 -0.785254 0.297086 -1.230639 5 7 0 -2.192152 2.003583 0.778073 6 7 0 1.566368 -1.041713 0.240010 7 7 0 -1.984220 2.739747 -0.332968 8 7 0 -3.815072 3.468944 0.761313 9 7 0 8.689111 0.798219 -1.722665 10 6 0 -1.505364 -0.184137 -0.122343 11 6 0 -0.869096 -1.544011 0.285572 12 6 0 -1.378585 0.831477 1.038579 13 6 0 -2.977021 -0.399140 -0.489039 14 6 0 -0.781250 -2.493913 -0.911577 15 6 0 0.495627 -1.357274 0.897560 16 6 0 -3.934062 -0.757211 0.458279 17 6 0 -3.423950 -0.245827 -1.802039 18 6 0 2.664746 -0.936810 1.069497 19 6 0 -5.270813 -0.958911 0.162807 20 6 0 -4.757095 -0.439734 -2.152317 21 6 0 -3.293230 2.441009 1.408334 22 6 0 2.410164 -1.180277 2.391620 23 6 0 -5.655996 -0.792916 -1.158992 24 6 0 3.968884 -0.574346 0.483324 25 6 0 -2.981062 3.607514 -0.297932 26 6 0 5.154017 -0.669812 1.224411 27 6 0 4.026442 -0.124617 -0.841867 28 6 0 6.370003 -0.315508 0.662099 29 6 0 5.238318 0.230661 -1.414957 30 6 0 6.413680 0.137208 -0.661958 31 6 0 7.673500 0.503762 -1.251029 32 1 0 -1.523783 -1.975838 1.050046 33 1 0 -0.332594 1.138128 1.116889 34 1 0 -1.706062 0.407083 1.987626 35 1 0 -0.117224 -2.073890 -1.667657 36 1 0 -1.769337 -2.649215 -1.350793 37 1 0 -0.385318 -3.460303 -0.592378 38 1 0 -1.018259 1.234938 -1.346865 39 1 0 -2.698527 0.024020 -2.560515 40 1 0 -5.980223 -1.232252 0.933597 41 1 0 -5.101577 -0.321701 -3.172453 42 1 0 -3.661084 1.988980 2.319006 43 1 0 3.088750 -1.149138 3.231024 44 1 0 -3.102827 4.364200 -1.059447 45 1 0 5.132710 -1.035540 2.245334 46 1 0 3.107856 -0.056132 -1.412679 47 1 0 7.285765 -0.392466 1.237260 48 1 0 5.280827 0.581061 -2.440116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437809 0.000000 3 F 8.733166 4.679080 0.000000 4 O 4.536678 4.239867 6.294604 0.000000 5 N 4.973569 3.358738 6.047653 2.987711 0.000000 6 N 2.561345 5.337093 8.681576 3.079824 4.867218 7 N 5.886899 4.484271 6.305200 2.865296 1.348921 8 N 7.041403 4.496933 5.882838 4.817505 2.186649 9 N 9.346724 12.837513 15.735683 9.500359 11.229803 10 C 3.803557 2.865121 5.660841 1.406575 2.463442 11 C 2.835414 3.119753 6.349842 2.386538 3.818175 12 C 3.569052 2.874179 6.370599 2.405611 1.450375 13 C 4.986951 2.364118 4.129024 2.416307 2.827484 14 C 3.954224 4.153003 6.370188 2.809180 5.007298 15 C 1.745480 4.159760 7.817888 2.984426 4.305090 16 C 5.219233 1.352157 3.584909 3.725450 3.280016 17 C 6.216882 3.612335 3.610535 2.753901 3.637877 18 C 2.535672 6.253629 9.940062 4.326156 5.685094 19 C 6.529228 2.337408 2.342294 4.862042 4.316605 20 C 7.369029 4.107635 2.351934 4.143418 4.597381 21 C 5.816068 3.378848 5.776306 4.224988 1.341992 22 C 1.715982 6.003144 10.123987 5.051144 5.824243 23 C 7.474503 3.588952 1.339619 4.991729 4.854981 24 C 3.982026 7.633708 11.094583 5.128245 6.685130 25 C 7.008265 4.992085 6.177022 4.080495 2.086327 26 C 4.701240 8.725078 12.399403 6.499008 7.830227 27 C 4.971743 8.046794 11.021794 4.845761 6.769369 28 C 6.076253 9.998904 13.500752 7.426671 8.871423 29 C 6.289562 9.411048 12.242292 6.026758 7.947611 30 C 6.757461 10.306057 13.428826 7.223131 8.922858 31 C 8.191498 11.704661 14.694158 8.461304 10.183213 32 H 2.790917 2.394329 6.061826 3.303502 4.044314 33 H 3.270642 3.867804 7.411268 2.534391 2.078885 34 H 3.209957 2.281070 6.431359 3.349210 2.061095 35 H 4.397045 4.980513 6.915769 2.501755 5.187746 36 H 4.821139 3.973848 5.437649 3.108624 5.134138 37 H 3.894612 4.690093 7.066418 3.832140 5.915812 38 H 5.159817 4.537874 6.327859 0.973327 2.546410 39 H 6.416527 4.488957 4.495314 2.346007 3.914237 40 H 6.945689 2.580577 2.607608 5.831851 4.984405 41 H 8.322054 5.190516 2.589435 4.773278 5.429398 42 H 5.671047 2.957934 5.831706 4.871640 2.128954 43 H 2.452594 6.808988 11.083206 6.083248 6.621521 44 H 7.965316 5.991706 6.596106 4.684214 3.127031 45 H 4.427769 8.700038 12.636959 6.991465 8.064907 46 H 4.900605 7.420541 10.094219 3.913338 6.093596 47 H 6.778765 10.862195 14.497842 8.468020 9.786870 48 H 7.115337 9.887981 12.361573 6.191996 8.259887 6 7 8 9 10 6 N 0.000000 7 N 5.218661 0.000000 8 N 7.041142 2.254152 0.000000 9 N 7.613863 10.937128 13.025265 0.000000 10 C 3.209715 2.970314 4.411417 10.365971 0.000000 11 C 2.487139 4.469527 5.833937 10.043822 1.555792 12 C 3.580405 2.426815 3.601330 10.439543 1.547671 13 C 4.646159 3.295849 4.150637 11.792121 1.531818 14 C 2.991045 5.401215 6.896253 10.059012 2.546036 15 C 1.295545 4.944636 6.472486 8.868196 2.533855 16 C 5.512106 4.081259 4.238676 12.904277 2.562052 17 C 5.450383 3.625554 4.530262 12.158231 2.550717 18 C 1.380394 6.090719 7.841791 6.862905 4.401910 19 C 6.838118 4.972681 4.699286 14.195844 3.854892 20 C 6.787620 4.594340 4.965321 13.509907 3.841859 21 C 6.091800 2.198837 1.321970 12.493134 3.525738 22 C 2.315301 6.488496 7.938937 7.763179 4.758536 23 C 7.360818 5.161779 5.023945 14.444082 4.321226 24 C 2.459618 6.862142 8.775845 5.388029 5.521457 25 C 6.525627 1.322097 1.355277 12.087801 4.072485 26 C 3.738795 8.062565 9.888798 4.830865 6.811533 27 C 2.839629 6.677696 8.773439 4.834036 5.578722 28 C 4.876520 8.950854 10.865896 3.507955 7.915429 29 C 4.223869 7.722128 9.858322 3.510666 6.878964 30 C 5.069501 8.798077 10.851430 2.596077 7.943910 31 C 6.473698 9.955603 12.034497 1.157847 9.273548 32 H 3.328329 4.935734 5.914307 10.940133 2.141267 33 H 3.021040 2.719400 4.205567 9.464131 2.158580 34 H 3.982709 3.302098 3.914941 11.044404 2.200406 35 H 2.745735 5.332744 7.092037 9.263021 2.808219 36 H 4.030092 5.488447 6.788070 11.018267 2.766836 37 H 3.217378 6.408151 7.849214 10.087507 3.494095 38 H 3.792309 2.055606 4.154198 9.724452 1.936620 39 H 5.212298 3.584322 4.914134 11.444635 2.722435 40 H 7.580792 5.774859 5.178687 15.045527 4.715710 41 H 7.524946 5.210859 5.612362 13.911836 4.717505 42 H 6.390115 3.226219 2.154161 13.049150 3.915323 43 H 3.357879 7.318503 8.665385 7.726272 5.769071 44 H 7.260432 2.101880 2.150336 12.337174 4.910949 45 H 4.091474 8.458790 10.126969 5.635217 7.098930 46 H 2.465550 5.908634 8.067177 5.654769 4.791988 47 H 5.841878 9.910045 11.762891 3.485436 8.898083 48 H 4.859391 7.866441 10.066002 3.489741 7.211795 11 12 13 14 15 11 C 0.000000 12 C 2.543530 0.000000 13 C 2.520734 2.530422 0.000000 14 C 1.530751 3.901044 3.063988 0.000000 15 C 1.507272 2.884994 3.860047 2.489045 0.000000 16 C 3.169053 3.064497 1.393397 3.851345 4.491680 17 C 3.545516 3.662406 1.395428 3.581993 4.887355 18 C 3.670322 4.413198 5.877725 4.268971 2.216174 19 C 4.442131 4.372861 2.449434 4.864844 5.826696 20 C 4.720092 4.817897 2.436556 4.643967 6.142860 21 C 4.797646 2.528473 3.430227 6.003789 5.389182 22 C 3.914241 4.498054 6.158744 4.777225 2.434952 23 C 5.056216 5.075846 2.789409 5.168921 6.510789 24 C 4.938158 5.556984 7.015824 5.309828 3.584422 25 C 5.598132 3.472834 4.011210 6.514840 6.177839 26 C 6.158208 6.705467 8.314021 6.566368 4.720173 27 C 5.220353 5.802113 7.017716 5.360255 4.124525 28 C 7.352248 7.842062 9.418013 7.639524 5.970679 29 C 6.583446 7.082671 8.291306 6.626605 5.510208 30 C 7.534131 8.005825 9.407594 7.664994 6.299915 31 C 8.917985 9.342909 10.715851 8.976864 7.720217 32 H 1.095221 2.811091 2.639443 2.160491 2.117519 33 H 2.858809 1.092823 3.454734 4.184219 2.638387 34 H 2.721078 1.089973 2.898137 4.204335 3.024671 35 H 2.158978 4.166042 3.517437 1.090416 2.733032 36 H 2.170161 4.239930 2.695173 1.092403 3.443002 37 H 2.162640 4.697444 4.012271 1.092044 2.723731 38 H 3.226400 2.446009 2.691249 3.761645 3.748181 39 H 3.729042 3.917616 2.132518 3.568604 4.906004 40 H 5.161468 5.044311 3.425959 5.659132 6.477157 41 H 5.600525 5.737882 3.423514 5.338098 6.997580 42 H 4.940858 2.861661 3.749157 6.231087 5.522334 43 H 4.949359 5.355999 7.155064 5.826360 3.494661 44 H 6.457986 4.455879 4.799021 7.241913 7.036620 45 H 6.334105 6.880332 8.581931 6.860603 4.839684 46 H 4.573181 5.188899 6.164129 4.617253 3.722085 47 H 8.290568 8.752627 10.406966 8.608735 6.866748 48 H 7.054563 7.517433 8.541636 6.967114 6.147793 16 17 18 19 20 16 C 0.000000 17 C 2.372923 0.000000 18 C 6.629488 6.767229 0.000000 19 C 1.383795 2.789267 7.987219 0.000000 20 C 2.755610 1.391966 8.106225 2.427602 0.000000 21 C 3.397335 4.188397 6.857255 4.125728 4.808307 22 C 6.645750 7.245472 1.368246 8.000876 8.518531 23 C 2.362603 2.386387 8.615196 1.386749 1.385444 24 C 7.905101 7.744986 1.475044 9.253250 9.116329 25 C 4.531102 4.160135 7.375357 5.129081 4.793042 26 C 9.120733 9.106080 2.508338 10.482732 10.473079 27 C 8.090747 7.512987 2.483382 9.388523 8.886344 28 C 10.315542 10.099424 3.779011 11.669270 11.478183 29 C 9.413685 8.683995 3.762814 10.693281 10.044970 30 C 10.446563 9.910876 4.266844 11.764739 11.284514 31 C 11.800309 11.136378 5.705060 13.103190 12.498888 32 H 2.764902 3.839005 4.315521 3.982658 4.803025 33 H 4.122699 4.471236 3.645773 5.449206 5.723073 34 H 2.942527 4.211768 4.664008 4.231235 5.212008 35 H 4.563058 3.780782 4.065011 5.581510 4.943052 36 H 3.396830 2.952565 5.333968 4.172343 3.801440 37 H 4.583030 4.585784 4.293336 5.540336 5.538021 38 H 3.965994 2.861328 4.911193 5.017599 4.175186 39 H 3.354099 1.083670 6.547127 3.872891 2.149278 40 H 2.153687 3.871856 8.651083 1.082633 3.412769 41 H 3.838617 2.167539 8.870641 3.399800 1.083180 42 H 3.328422 4.693997 7.080794 3.991302 5.205057 43 H 7.560529 8.280275 2.212931 8.906875 9.541535 44 H 5.405858 4.680482 8.117758 5.876188 5.196994 45 H 9.245398 9.498490 2.735542 10.610188 10.839860 46 H 7.319877 6.546150 2.670793 8.573171 7.908962 47 H 11.252750 11.133591 4.655994 12.615188 12.510874 48 H 9.752222 8.767213 4.633055 10.976512 10.093797 21 22 23 24 25 21 C 0.000000 22 C 6.827098 0.000000 23 C 4.757320 8.821555 0.000000 24 C 7.917468 2.537391 9.766437 0.000000 25 C 2.090341 7.695580 5.221156 8.148624 0.000000 26 C 9.003722 3.025174 11.070327 1.401022 9.316252 27 C 8.076103 3.765928 9.710654 1.400608 7.958002 28 C 10.076375 4.406744 12.172466 2.421638 10.185980 29 C 9.254400 4.947648 10.945286 2.421357 8.955953 30 C 10.189097 5.204637 12.115661 2.791954 10.021812 31 C 11.449642 6.618730 13.392733 4.230186 11.138284 32 H 4.771567 4.231864 4.832632 5.696906 5.925751 33 H 3.247738 3.810861 6.103045 4.672974 3.887669 34 H 2.644151 4.430151 5.190681 5.952406 4.134266 35 H 6.319260 4.864562 5.707681 4.855062 6.508153 36 H 5.987104 5.799281 4.311467 6.371518 6.459369 37 H 6.876356 4.681611 5.934311 5.333382 7.535158 38 H 3.771103 5.618150 5.065184 5.612014 3.252994 39 H 4.684791 7.216141 3.373169 7.353732 4.247414 40 H 4.575823 8.516286 2.162653 9.980998 5.825372 41 H 5.646795 9.387349 2.140899 9.782730 5.310196 42 H 1.081189 6.849052 4.880071 8.255712 3.151260 43 H 7.545927 1.079837 9.791307 2.941917 8.480677 44 H 3.134464 8.546587 5.755382 8.762333 1.080419 45 H 9.153328 2.730312 11.315674 2.161451 9.688109 46 H 7.427498 4.027799 8.798426 2.145866 7.193045 47 H 10.953218 5.071950 13.167823 3.406347 11.124945 48 H 9.580419 5.889710 11.096989 3.406268 9.055782 26 27 28 29 30 26 C 0.000000 27 C 2.416231 0.000000 28 C 1.385767 2.791171 0.000000 29 C 2.790022 1.386830 2.427586 0.000000 30 C 2.407576 2.408282 1.399996 1.399005 0.000000 31 C 3.721945 3.723346 2.455681 2.455926 1.438233 32 H 6.806549 6.149093 8.075831 7.528006 8.390425 33 H 5.777812 4.942919 6.873479 6.186178 7.048287 34 H 6.985906 6.414853 8.215960 7.735186 8.545370 35 H 6.174259 4.653124 7.113634 5.835807 6.968005 36 H 7.647388 6.342212 8.703262 7.576610 8.671817 37 H 6.463111 5.536485 7.556309 6.776808 7.692418 38 H 6.952447 5.249040 7.811929 6.337031 7.543728 39 H 8.744685 6.942698 9.630097 8.021752 9.308579 40 H 11.152229 10.223135 12.387180 11.554717 12.571000 41 H 11.163817 9.422909 12.095495 10.502730 11.794674 42 H 9.272179 8.576507 10.424908 9.809868 10.668462 43 H 2.919174 4.303180 4.249817 5.301852 5.278746 44 H 9.936436 8.427532 10.705041 9.315966 10.420622 45 H 1.084663 3.403589 2.134472 3.874551 3.386528 46 H 3.393762 1.083659 3.874737 2.149680 3.395502 47 H 2.149753 3.875268 1.084137 3.408018 2.155950 48 H 3.874213 2.150782 3.407915 1.084223 2.154578 31 32 33 34 35 31 C 0.000000 32 H 9.799662 0.000000 33 H 8.372993 3.334693 0.000000 34 H 9.923428 2.567215 1.782982 0.000000 35 H 8.216645 3.061687 4.256423 4.694754 0.000000 36 H 9.955822 2.505546 4.743168 4.526588 1.777886 37 H 9.005120 2.489437 4.906112 4.832955 1.774891 38 H 8.722986 4.038541 2.559217 3.503890 3.444287 39 H 10.465365 4.291340 4.512446 4.670900 3.444060 40 H 13.935943 4.519551 6.127643 4.697536 6.469129 41 H 12.945110 5.776356 6.578203 6.219892 5.493483 42 H 11.975968 4.679540 3.639763 2.536597 6.705172 43 H 6.621240 5.168709 4.626742 5.192117 5.927099 44 H 11.448533 6.865815 4.776837 5.185979 7.122692 45 H 4.587986 6.828014 5.988971 6.994025 6.629591 46 H 4.602686 5.585907 4.434148 5.911890 3.812807 47 H 2.673040 8.952667 7.771526 9.058437 8.128344 48 H 2.672974 8.063602 6.668816 8.273559 6.065015 36 37 38 39 40 36 H 0.000000 37 H 1.774419 0.000000 38 H 3.956106 4.797410 0.000000 39 H 3.077825 4.622229 2.400535 0.000000 40 H 4.995777 6.212550 5.992380 4.955458 0.000000 41 H 4.454166 6.225007 4.735967 2.503726 4.296600 42 H 6.209588 6.992960 4.581671 5.347645 4.204058 43 H 6.844288 5.659420 6.596090 8.271082 9.355819 44 H 7.145003 8.296135 3.770983 4.610187 6.600902 45 H 7.948228 6.661886 7.476188 9.249169 11.191811 46 H 5.524031 4.946062 4.323889 5.919294 9.459464 47 H 9.684307 8.461957 8.847766 10.690306 13.296011 48 H 7.831099 7.200830 6.426604 7.999680 11.894591 41 42 43 44 45 41 H 0.000000 42 H 6.129469 0.000000 43 H 10.429316 7.499321 0.000000 44 H 5.515203 4.167405 9.334916 0.000000 45 H 11.601837 9.299675 2.272062 10.387629 0.000000 46 H 8.400127 7.995405 4.770640 7.631297 4.294220 47 H 13.149024 11.254997 4.707716 11.654337 2.462804 48 H 10.447278 10.226888 6.321442 9.300755 4.958708 46 47 48 46 H 0.000000 47 H 4.958853 0.000000 48 H 2.486653 4.300074 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893748 0.0618631 0.0598884 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4891950384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000073 0.000081 -0.000206 Rot= 1.000000 -0.000017 0.000015 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2632 2174. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833798 A.U. after 8 cycles NFock= 8 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 0.000014511 0.000000543 0.000010283 2 9 0.000006279 -0.000003988 -0.000018807 3 9 -0.000010756 -0.000004519 -0.000004200 4 8 0.000044396 -0.000016482 -0.000003440 5 7 -0.000001644 0.000001929 -0.000037519 6 7 0.000014223 0.000007727 -0.000037942 7 7 0.000021941 -0.000006179 0.000022433 8 7 -0.000066514 0.000035805 0.000010689 9 7 -0.000016493 0.000033104 -0.000084791 10 6 -0.000015106 0.000003410 0.000000576 11 6 -0.000011751 -0.000007812 -0.000011028 12 6 0.000011582 -0.000016520 0.000017987 13 6 0.000006213 -0.000000238 0.000013035 14 6 -0.000003197 0.000009611 0.000002389 15 6 -0.000011321 0.000002914 0.000016622 16 6 -0.000004549 -0.000000988 0.000009783 17 6 0.000000115 -0.000006888 -0.000007856 18 6 -0.000001959 -0.000010183 -0.000001106 19 6 0.000009196 -0.000004132 0.000012025 20 6 -0.000000235 0.000008157 -0.000003912 21 6 0.000024643 0.000023255 -0.000009399 22 6 -0.000009770 -0.000006042 -0.000005368 23 6 0.000010956 0.000009233 0.000000381 24 6 -0.000015501 0.000010341 -0.000003909 25 6 0.000003450 -0.000036389 0.000042100 26 6 0.000002909 -0.000008760 0.000015279 27 6 -0.000003551 -0.000002805 -0.000009059 28 6 0.000044015 0.000001918 0.000010988 29 6 -0.000014663 0.000003724 -0.000008648 30 6 -0.000050965 0.000028782 -0.000090298 31 6 0.000049228 -0.000058963 0.000177098 32 1 -0.000005060 0.000007114 -0.000009117 33 1 -0.000002962 -0.000005045 0.000007045 34 1 0.000000117 0.000001973 -0.000000105 35 1 0.000001252 -0.000000088 -0.000010329 36 1 0.000006136 0.000002754 0.000001070 37 1 0.000000573 0.000003479 -0.000002261 38 1 -0.000020916 -0.000001444 -0.000003032 39 1 -0.000009158 0.000001445 -0.000003031 40 1 -0.000003044 -0.000001910 0.000000154 41 1 0.000001183 0.000003383 -0.000003307 42 1 0.000005544 0.000001456 -0.000003596 43 1 -0.000003862 -0.000006428 0.000003832 44 1 0.000001016 -0.000004543 0.000008993 45 1 0.000005964 0.000004142 -0.000012128 46 1 0.000006065 0.000004295 -0.000000443 47 1 -0.000002702 -0.000002078 0.000000286 48 1 -0.000005831 0.000001932 0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177098 RMS 0.000023945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190703 RMS 0.000015802 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= -2.58D-08 DEPred=-3.09D-07 R= 8.33D-02 Trust test= 8.33D-02 RLast= 6.85D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00311 0.00373 0.00528 0.00704 0.00893 Eigenvalues --- 0.00961 0.01088 0.01271 0.01416 0.01497 Eigenvalues --- 0.01577 0.01702 0.01735 0.01785 0.02004 Eigenvalues --- 0.02089 0.02100 0.02145 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02209 Eigenvalues --- 0.02215 0.02236 0.02238 0.02270 0.02273 Eigenvalues --- 0.02285 0.02387 0.02411 0.02495 0.02545 Eigenvalues --- 0.02597 0.02633 0.03899 0.04858 0.04944 Eigenvalues --- 0.05306 0.05460 0.05637 0.05719 0.05841 Eigenvalues --- 0.06536 0.06775 0.07707 0.09196 0.12376 Eigenvalues --- 0.14127 0.15815 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16020 0.16026 0.16056 0.16155 0.16814 Eigenvalues --- 0.17199 0.18951 0.19943 0.21571 0.22164 Eigenvalues --- 0.22479 0.22686 0.23237 0.23571 0.23831 Eigenvalues --- 0.24084 0.24181 0.24595 0.24899 0.24985 Eigenvalues --- 0.25000 0.25124 0.25382 0.25645 0.26698 Eigenvalues --- 0.27756 0.28643 0.28841 0.29281 0.29696 Eigenvalues --- 0.30999 0.31826 0.32673 0.33650 0.34380 Eigenvalues --- 0.34461 0.34569 0.34604 0.34841 0.35141 Eigenvalues --- 0.35380 0.35449 0.35481 0.35505 0.35558 Eigenvalues --- 0.35622 0.35703 0.35866 0.36022 0.36057 Eigenvalues --- 0.36547 0.38828 0.39850 0.41894 0.42447 Eigenvalues --- 0.42984 0.43492 0.45116 0.45474 0.46020 Eigenvalues --- 0.46616 0.46831 0.47233 0.47409 0.47609 Eigenvalues --- 0.47897 0.48132 0.48781 0.49335 0.52623 Eigenvalues --- 0.52795 0.53472 0.54852 0.56581 0.60543 Eigenvalues --- 0.62133 0.65675 1.29565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.21192517D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69750 0.57104 -0.03955 -0.12288 -0.07727 RFO-DIIS coefs: 0.00562 -0.00438 -0.03007 Iteration 1 RMS(Cart)= 0.00079205 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29848 0.00001 -0.00011 0.00007 -0.00004 3.29844 R2 3.24274 -0.00002 0.00003 -0.00002 0.00001 3.24275 R3 2.55521 -0.00002 -0.00002 0.00001 -0.00001 2.55519 R4 2.53151 0.00001 0.00003 -0.00003 0.00000 2.53151 R5 2.65804 0.00001 0.00012 -0.00010 0.00002 2.65806 R6 1.83932 0.00000 0.00001 -0.00000 0.00001 1.83933 R7 2.54909 -0.00004 0.00008 -0.00009 -0.00001 2.54908 R8 2.74081 0.00002 0.00007 -0.00006 0.00001 2.74082 R9 2.53600 0.00002 -0.00008 0.00008 0.00000 2.53600 R10 2.44822 0.00003 0.00000 0.00002 0.00002 2.44824 R11 2.60857 0.00001 -0.00006 0.00004 -0.00001 2.60855 R12 2.49840 0.00001 0.00000 0.00001 0.00001 2.49841 R13 2.49816 0.00001 0.00007 -0.00006 0.00000 2.49816 R14 2.56110 0.00000 -0.00005 0.00004 -0.00001 2.56109 R15 2.18801 0.00003 -0.00002 0.00002 0.00000 2.18802 R16 2.94002 -0.00003 -0.00000 -0.00001 -0.00001 2.94001 R17 2.92467 0.00002 0.00000 0.00003 0.00004 2.92471 R18 2.89472 -0.00000 -0.00021 0.00024 0.00003 2.89474 R19 2.89270 -0.00001 -0.00002 0.00003 0.00001 2.89271 R20 2.84833 -0.00000 0.00003 -0.00002 0.00001 2.84834 R21 2.06967 -0.00001 0.00009 -0.00009 -0.00001 2.06966 R22 2.06514 -0.00000 -0.00001 0.00001 0.00000 2.06514 R23 2.05975 -0.00000 0.00005 -0.00006 -0.00001 2.05974 R24 2.63314 -0.00001 -0.00009 0.00013 0.00003 2.63317 R25 2.63698 0.00001 -0.00008 0.00008 -0.00000 2.63697 R26 2.06059 0.00001 -0.00003 0.00003 0.00000 2.06059 R27 2.06434 -0.00001 0.00003 -0.00004 -0.00001 2.06433 R28 2.06366 -0.00000 0.00001 -0.00002 -0.00001 2.06366 R29 2.61499 -0.00001 0.00001 -0.00003 -0.00002 2.61497 R30 2.63044 -0.00000 0.00004 -0.00003 0.00001 2.63045 R31 2.04784 -0.00000 0.00001 -0.00001 -0.00000 2.04784 R32 2.58561 0.00001 0.00001 -0.00001 0.00001 2.58562 R33 2.78743 -0.00000 -0.00002 0.00004 0.00002 2.78745 R34 2.62058 0.00001 -0.00001 0.00003 0.00002 2.62060 R35 2.04588 0.00000 -0.00002 0.00002 0.00001 2.04589 R36 2.61811 0.00001 -0.00002 0.00001 -0.00001 2.61810 R37 2.04691 0.00000 -0.00002 0.00002 0.00000 2.04692 R38 2.04315 -0.00001 0.00002 -0.00002 -0.00001 2.04314 R39 2.04060 0.00000 -0.00002 0.00002 0.00000 2.04060 R40 2.64755 0.00002 -0.00003 0.00005 0.00002 2.64756 R41 2.64676 0.00001 -0.00009 0.00011 0.00003 2.64679 R42 2.04170 -0.00001 0.00002 -0.00003 -0.00000 2.04169 R43 2.61872 0.00000 0.00001 -0.00003 -0.00002 2.61870 R44 2.04972 -0.00001 0.00002 -0.00002 -0.00000 2.04971 R45 2.62073 -0.00000 0.00005 -0.00006 -0.00001 2.62072 R46 2.04782 -0.00001 0.00003 -0.00004 -0.00001 2.04781 R47 2.64561 0.00000 -0.00005 0.00008 0.00002 2.64563 R48 2.04872 -0.00000 -0.00000 0.00001 0.00000 2.04873 R49 2.64374 0.00002 -0.00004 0.00005 0.00001 2.64374 R50 2.04888 -0.00000 -0.00001 0.00002 0.00001 2.04889 R51 2.71787 -0.00002 0.00006 -0.00007 -0.00002 2.71785 A1 1.56040 -0.00000 0.00004 -0.00003 0.00001 1.56041 A2 1.87673 -0.00002 0.00012 -0.00024 -0.00012 1.87662 A3 2.09729 0.00001 0.00012 -0.00009 0.00003 2.09732 A4 1.91284 -0.00001 -0.00008 0.00010 0.00002 1.91286 A5 2.26438 -0.00000 -0.00004 -0.00001 -0.00005 2.26434 A6 1.95104 -0.00002 0.00003 -0.00003 -0.00000 1.95104 A7 1.79276 -0.00001 0.00020 -0.00024 -0.00004 1.79273 A8 1.79170 -0.00006 0.00022 -0.00025 -0.00003 1.79167 A9 1.87157 -0.00001 0.00031 -0.00038 -0.00007 1.87150 A10 1.90138 0.00001 0.00020 -0.00027 -0.00008 1.90130 A11 1.92970 0.00001 0.00005 -0.00001 0.00004 1.92974 A12 1.92134 -0.00001 -0.00002 0.00003 0.00001 1.92135 A13 1.91027 -0.00001 -0.00027 0.00027 -0.00000 1.91026 A14 1.92876 0.00000 -0.00025 0.00035 0.00009 1.92885 A15 1.93994 0.00001 0.00003 -0.00003 0.00000 1.93995 A16 1.94814 -0.00000 0.00015 -0.00017 -0.00002 1.94812 A17 1.85790 -0.00001 -0.00006 0.00005 -0.00002 1.85789 A18 1.92033 -0.00000 0.00006 -0.00007 -0.00001 1.92032 A19 1.91296 0.00000 -0.00013 0.00016 0.00003 1.91298 A20 1.88249 0.00001 -0.00006 0.00009 0.00002 1.88252 A21 1.92798 0.00003 0.00010 -0.00011 -0.00001 1.92797 A22 1.89969 -0.00001 0.00010 -0.00006 0.00004 1.89973 A23 1.87813 -0.00001 -0.00011 0.00007 -0.00004 1.87809 A24 1.89262 -0.00001 -0.00004 0.00001 -0.00003 1.89258 A25 1.95304 -0.00000 -0.00006 0.00012 0.00005 1.95309 A26 1.91180 0.00000 0.00002 -0.00003 -0.00001 1.91179 A27 2.13316 -0.00003 -0.00028 0.00024 -0.00003 2.13312 A28 2.11475 0.00003 0.00018 -0.00015 0.00003 2.11478 A29 2.03527 0.00000 0.00010 -0.00010 0.00001 2.03528 A30 1.91579 0.00001 -0.00007 0.00007 0.00001 1.91580 A31 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A32 1.91916 -0.00001 0.00004 -0.00005 -0.00001 1.91915 A33 1.90370 -0.00000 0.00002 -0.00001 0.00001 1.90371 A34 1.89944 -0.00000 0.00000 -0.00001 -0.00000 1.89944 A35 1.89616 0.00000 0.00001 -0.00001 0.00000 1.89616 A36 1.98866 0.00001 -0.00002 0.00002 0.00000 1.98866 A37 2.11428 -0.00000 0.00001 0.00005 0.00006 2.11434 A38 2.18025 -0.00001 0.00001 -0.00007 -0.00006 2.18019 A39 2.07461 -0.00002 -0.00016 0.00016 -0.00001 2.07461 A40 2.04844 0.00001 0.00020 -0.00019 0.00001 2.04846 A41 2.16010 0.00001 -0.00004 0.00003 -0.00001 2.16009 A42 2.12730 -0.00000 -0.00006 0.00006 -0.00000 2.12730 A43 2.06182 0.00001 0.00003 -0.00002 0.00002 2.06184 A44 2.09403 -0.00001 0.00003 -0.00004 -0.00002 2.09402 A45 2.00322 0.00001 0.00000 0.00000 0.00001 2.00323 A46 2.07531 0.00000 -0.00005 0.00008 0.00003 2.07534 A47 2.20462 -0.00001 0.00005 -0.00008 -0.00003 2.20459 A48 2.04249 -0.00000 -0.00002 0.00002 -0.00000 2.04248 A49 2.11504 0.00000 -0.00001 0.00003 0.00002 2.11506 A50 2.12566 0.00000 0.00002 -0.00004 -0.00002 2.12564 A51 2.06746 -0.00000 -0.00001 0.00000 -0.00001 2.06745 A52 2.12516 -0.00000 -0.00002 0.00001 -0.00000 2.12516 A53 2.09057 0.00000 0.00002 -0.00001 0.00001 2.09058 A54 1.92567 0.00003 -0.00007 0.00008 0.00000 1.92568 A55 2.13940 -0.00002 0.00007 -0.00004 0.00002 2.13942 A56 2.21810 -0.00002 0.00001 -0.00004 -0.00003 2.21807 A57 1.92142 0.00001 -0.00005 0.00004 -0.00001 1.92141 A58 2.11055 -0.00001 0.00001 -0.00002 -0.00000 2.11054 A59 2.25117 0.00000 0.00004 -0.00002 0.00002 2.25119 A60 2.06694 -0.00000 -0.00003 0.00001 -0.00002 2.06692 A61 2.08249 -0.00000 0.00000 -0.00000 0.00000 2.08249 A62 2.13376 0.00000 0.00002 -0.00001 0.00001 2.13377 A63 2.11875 -0.00001 0.00008 -0.00011 -0.00003 2.11873 A64 2.08430 0.00000 -0.00004 0.00006 0.00002 2.08432 A65 2.08013 0.00000 -0.00004 0.00005 0.00001 2.08014 A66 2.00159 0.00004 -0.00026 0.00031 0.00004 2.00163 A67 2.12467 -0.00002 0.00015 -0.00019 -0.00004 2.12463 A68 2.15691 -0.00002 0.00012 -0.00012 -0.00000 2.15691 A69 2.10622 0.00000 0.00003 -0.00002 0.00000 2.10622 A70 2.09929 0.00000 -0.00002 0.00003 0.00001 2.09930 A71 2.07759 -0.00001 -0.00000 -0.00001 -0.00001 2.07758 A72 2.10500 -0.00000 -0.00000 -0.00001 -0.00001 2.10499 A73 2.07583 0.00001 -0.00003 0.00004 0.00002 2.07585 A74 2.10235 -0.00000 0.00003 -0.00004 -0.00001 2.10234 A75 2.08727 -0.00001 0.00004 -0.00005 -0.00001 2.08726 A76 2.10340 0.00000 0.00002 -0.00002 -0.00000 2.10340 A77 2.09249 0.00001 -0.00006 0.00007 0.00001 2.09250 A78 2.08820 -0.00001 0.00006 -0.00006 -0.00000 2.08819 A79 2.10340 -0.00000 -0.00001 -0.00000 -0.00001 2.10339 A80 2.09159 0.00001 -0.00005 0.00007 0.00002 2.09161 A81 2.09952 0.00002 -0.00009 0.00010 0.00002 2.09954 A82 2.09106 -0.00005 0.00003 -0.00007 -0.00004 2.09101 A83 2.09260 0.00003 0.00005 -0.00003 0.00003 2.09263 A84 3.13899 0.00019 0.00105 0.00155 0.00260 3.14159 A85 3.14153 -0.00001 -0.00006 -0.00002 -0.00007 3.14146 D1 0.00630 -0.00000 0.00000 -0.00003 -0.00003 0.00626 D2 -3.13598 -0.00000 -0.00004 0.00003 -0.00001 -3.13600 D3 -0.00640 0.00000 0.00017 -0.00016 0.00000 -0.00640 D4 3.12597 0.00000 0.00000 0.00004 0.00004 3.12601 D5 -2.89049 -0.00001 -0.00084 0.00003 -0.00080 -2.89130 D6 -0.81152 -0.00002 -0.00057 -0.00030 -0.00087 -0.81239 D7 1.31126 -0.00000 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3.13177 D26 0.01656 -0.00001 -0.00015 0.00009 -0.00006 0.01650 D27 -3.13180 -0.00000 0.00014 -0.00017 -0.00003 -3.13184 D28 -0.00739 0.00000 0.00004 -0.00003 0.00001 -0.00738 D29 3.13969 0.00000 0.00012 -0.00011 0.00001 3.13970 D30 -0.91923 0.00000 -0.00040 -0.00006 -0.00045 -0.91968 D31 1.23192 0.00000 -0.00019 -0.00029 -0.00048 1.23144 D32 -3.00136 0.00000 -0.00022 -0.00026 -0.00048 -3.00184 D33 -2.98530 -0.00000 -0.00081 0.00048 -0.00033 -2.98563 D34 -0.83415 -0.00000 -0.00060 0.00024 -0.00036 -0.83451 D35 1.21575 -0.00000 -0.00063 0.00028 -0.00035 1.21540 D36 1.17466 0.00000 -0.00031 -0.00014 -0.00045 1.17421 D37 -2.95738 0.00000 -0.00010 -0.00038 -0.00048 -2.95786 D38 -0.90748 0.00000 -0.00013 -0.00034 -0.00047 -0.90795 D39 1.29147 0.00001 0.00002 0.00018 0.00020 1.29167 D40 -0.78895 0.00000 -0.00014 0.00032 0.00018 -0.78877 D41 -2.89958 0.00001 -0.00010 0.00028 0.00018 -2.89940 D42 -2.94407 0.00000 0.00050 -0.00042 0.00008 -2.94400 D43 1.25869 -0.00000 0.00034 -0.00028 0.00006 1.25876 D44 -0.85193 0.00000 0.00038 -0.00032 0.00006 -0.85187 D45 -0.83189 -0.00001 -0.00002 0.00016 0.00014 -0.83175 D46 -2.91230 -0.00001 -0.00017 0.00030 0.00013 -2.91218 D47 1.26025 -0.00001 -0.00013 0.00025 0.00012 1.26038 D48 -3.03941 -0.00001 0.00029 -0.00003 0.00026 -3.03915 D49 0.10426 -0.00001 0.00049 -0.00018 0.00031 0.10457 D50 1.18589 -0.00000 0.00004 0.00028 0.00032 1.18621 D51 -1.95363 -0.00000 0.00025 0.00012 0.00037 -1.95325 D52 -0.93286 0.00001 0.00040 -0.00015 0.00025 -0.93261 D53 2.21080 0.00001 0.00061 -0.00031 0.00030 2.21110 D54 1.10848 -0.00000 0.00010 -0.00017 -0.00007 1.10841 D55 -0.99217 -0.00000 0.00012 -0.00020 -0.00008 -0.99226 D56 -3.08562 0.00000 0.00009 -0.00016 -0.00008 -3.08570 D57 -1.05853 0.00000 -0.00016 0.00013 -0.00003 -1.05857 D58 3.12400 0.00000 -0.00014 0.00009 -0.00005 3.12395 D59 1.03056 0.00000 -0.00017 0.00013 -0.00004 1.03052 D60 -3.12579 -0.00000 -0.00004 -0.00003 -0.00007 -3.12586 D61 1.05674 -0.00000 -0.00001 -0.00007 -0.00008 1.05666 D62 -1.03670 -0.00000 -0.00005 -0.00003 -0.00008 -1.03678 D63 1.86281 -0.00000 -0.00034 0.00009 -0.00025 1.86256 D64 -1.27955 -0.00001 -0.00039 0.00017 -0.00022 -1.27978 D65 -2.25813 -0.00000 -0.00015 -0.00012 -0.00027 -2.25839 D66 0.88270 -0.00000 -0.00020 -0.00005 -0.00025 0.88246 D67 -0.17221 0.00000 -0.00031 0.00008 -0.00023 -0.17244 D68 2.96861 0.00000 -0.00036 0.00015 -0.00021 2.96841 D69 0.00818 -0.00000 -0.00000 0.00005 0.00005 0.00823 D70 3.14116 0.00000 0.00012 -0.00009 0.00003 3.14119 D71 -3.13539 -0.00001 -0.00019 0.00020 0.00000 -3.13539 D72 -0.00242 -0.00000 -0.00008 0.00006 -0.00002 -0.00244 D73 3.13960 -0.00000 -0.00014 0.00011 -0.00003 3.13957 D74 0.00709 -0.00000 -0.00012 0.00008 -0.00005 0.00704 D75 -0.00003 0.00000 0.00005 -0.00004 0.00001 -0.00001 D76 -3.13255 0.00000 0.00007 -0.00007 0.00000 -3.13254 D77 3.13614 0.00000 0.00016 -0.00017 -0.00001 3.13613 D78 -0.00356 0.00000 0.00012 -0.00013 -0.00001 -0.00357 D79 0.00305 -0.00000 0.00005 -0.00004 0.00001 0.00306 D80 -3.13666 -0.00000 0.00000 0.00001 0.00001 -3.13665 D81 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00165 D82 -3.13990 -0.00000 -0.00005 0.00005 -0.00000 -3.13990 D83 3.13400 -0.00000 -0.00002 0.00003 0.00001 3.13402 D84 -0.00754 0.00000 -0.00007 0.00008 0.00001 -0.00753 D85 0.00559 -0.00000 -0.00030 0.00032 0.00002 0.00561 D86 -3.12583 -0.00000 -0.00012 0.00010 -0.00002 -3.12585 D87 3.13857 -0.00000 -0.00004 0.00007 0.00003 3.13859 D88 0.00715 -0.00000 0.00014 -0.00016 -0.00002 0.00713 D89 -2.95269 -0.00000 0.00008 -0.00033 -0.00025 -2.95294 D90 0.18917 -0.00000 0.00010 -0.00034 -0.00024 0.18893 D91 0.19784 -0.00000 -0.00019 -0.00006 -0.00025 0.19758 D92 -2.94348 -0.00000 -0.00017 -0.00007 -0.00025 -2.94373 D93 3.14086 -0.00000 0.00005 -0.00006 -0.00001 3.14085 D94 -0.00126 0.00000 0.00001 -0.00000 0.00000 -0.00125 D95 -0.00263 -0.00000 0.00010 -0.00010 -0.00001 -0.00264 D96 3.13844 0.00000 0.00005 -0.00005 0.00000 3.13844 D97 3.14008 0.00000 -0.00007 0.00007 0.00000 3.14008 D98 -0.00099 0.00000 -0.00003 0.00002 -0.00001 -0.00100 D99 -0.00156 0.00000 -0.00003 0.00003 0.00000 -0.00156 D100 3.14056 -0.00000 0.00002 -0.00003 -0.00001 3.14055 D101 -3.13284 -0.00000 0.00002 -0.00003 -0.00001 -3.13285 D102 0.02260 -0.00000 0.00004 -0.00007 -0.00003 0.02257 D103 0.00848 0.00000 0.00000 -0.00002 -0.00001 0.00847 D104 -3.11926 -0.00000 0.00003 -0.00006 -0.00004 -3.11930 D105 3.13451 0.00000 -0.00002 0.00003 0.00001 3.13451 D106 -0.00455 0.00000 -0.00003 0.00004 0.00001 -0.00453 D107 -0.00682 -0.00000 -0.00001 0.00002 0.00001 -0.00681 D108 3.13731 -0.00000 -0.00002 0.00003 0.00002 3.13733 D109 -0.00449 -0.00000 -0.00000 0.00001 0.00001 -0.00448 D110 -3.13925 0.00000 0.00000 -0.00001 -0.00000 -3.13926 D111 3.12342 0.00000 -0.00002 0.00005 0.00003 3.12346 D112 -0.01134 0.00000 -0.00002 0.00004 0.00002 -0.01132 D113 0.00120 0.00000 0.00001 -0.00001 -0.00001 0.00120 D114 -3.13881 -0.00000 -0.00000 0.00000 0.00000 -3.13880 D115 3.14022 -0.00000 0.00002 -0.00003 -0.00001 3.14021 D116 0.00021 -0.00000 0.00001 -0.00001 -0.00000 0.00021 D117 -0.00124 0.00000 0.00000 -0.00001 -0.00000 -0.00125 D118 -3.13955 0.00000 0.00000 -0.00002 -0.00001 -3.13957 D119 3.13356 -0.00000 -0.00000 0.00001 0.00001 3.13357 D120 -0.00475 0.00000 0.00000 -0.00000 -0.00000 -0.00475 D121 0.00288 -0.00000 -0.00000 0.00001 0.00000 0.00288 D122 3.14119 -0.00000 -0.00001 0.00002 0.00001 3.14120 D123 -3.14029 0.00000 0.00000 -0.00001 -0.00001 -3.14029 D124 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005529 0.000006 NO RMS Displacement 0.000792 0.000004 NO Predicted change in Energy=-2.986253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751756 -1.560497 2.612436 2 9 0 -3.552766 -0.910541 1.745931 3 9 0 -6.942972 -0.982397 -1.478209 4 8 0 -0.784810 0.297645 -1.229794 5 7 0 -2.192681 2.003600 0.778782 6 7 0 1.566426 -1.041601 0.240200 7 7 0 -1.984921 2.739777 -0.332273 8 7 0 -3.815826 3.468722 0.762152 9 7 0 8.687973 0.797865 -1.725591 10 6 0 -1.505335 -0.183858 -0.121876 11 6 0 -0.869043 -1.543738 0.285962 12 6 0 -1.378975 0.831582 1.039270 13 6 0 -2.976840 -0.398974 -0.489173 14 6 0 -0.781208 -2.493587 -0.911234 15 6 0 0.495709 -1.356979 0.897896 16 6 0 -3.934235 -0.757028 0.457821 17 6 0 -3.423256 -0.245858 -1.802368 18 6 0 2.664872 -0.936642 1.069580 19 6 0 -5.270841 -0.958864 0.161840 20 6 0 -4.756252 -0.439917 -2.153156 21 6 0 -3.293740 2.440904 1.409164 22 6 0 2.410370 -1.179813 2.391776 23 6 0 -5.655508 -0.793048 -1.160144 24 6 0 3.969031 -0.574433 0.483268 25 6 0 -2.981919 3.607371 -0.297158 26 6 0 5.154140 -0.669613 1.224445 27 6 0 4.026637 -0.125246 -0.842121 28 6 0 6.370147 -0.315578 0.662035 29 6 0 5.238538 0.229763 -1.415310 30 6 0 6.413869 0.136592 -0.662222 31 6 0 7.673731 0.502873 -1.251351 32 1 0 -1.523706 -1.975583 1.050441 33 1 0 -0.333040 1.138353 1.117847 34 1 0 -1.706597 0.407023 1.988186 35 1 0 -0.117258 -2.073495 -1.667344 36 1 0 -1.769308 -2.648946 -1.350384 37 1 0 -0.385185 -3.459954 -0.592090 38 1 0 -1.018484 1.235300 -1.346298 39 1 0 -2.697566 0.023966 -2.560597 40 1 0 -5.980556 -1.232170 0.932366 41 1 0 -5.100333 -0.322034 -3.173448 42 1 0 -3.661435 1.988883 2.319899 43 1 0 3.089016 -1.148592 3.231131 44 1 0 -3.103859 4.364002 -1.058698 45 1 0 5.132792 -1.034888 2.245528 46 1 0 3.108082 -0.056965 -1.412995 47 1 0 7.285884 -0.392310 1.237269 48 1 0 5.281079 0.579743 -2.440616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438714 0.000000 3 F 8.733637 4.679074 0.000000 4 O 4.536127 4.239838 6.294694 0.000000 5 N 4.973407 3.358188 6.047763 2.987768 0.000000 6 N 2.561336 5.337652 8.681376 3.079411 4.867669 7 N 5.886685 4.483514 6.304762 2.865278 1.348913 8 N 7.041264 4.496106 5.883088 4.817742 2.186655 9 N 9.346865 12.837672 15.733943 9.498930 11.230063 10 C 3.803427 2.865091 5.660848 1.406585 2.463453 11 C 2.835445 3.120066 6.349804 2.386483 3.818179 12 C 3.568880 2.873975 6.370737 2.405571 1.450378 13 C 4.987137 2.364124 4.129017 2.416359 2.827538 14 C 3.954350 4.153082 6.369654 2.809354 5.007305 15 C 1.745459 4.160363 7.817938 2.984053 4.305243 16 C 5.219812 1.352151 3.584899 3.725487 3.279800 17 C 6.216872 3.612340 3.610536 2.754021 3.638229 18 C 2.535667 6.254371 9.940019 4.325608 5.685543 19 C 6.529859 2.337404 2.342293 4.862091 4.316465 20 C 7.369173 4.107645 2.351932 4.143542 4.597709 21 C 5.815936 3.378267 5.776919 4.225208 1.341993 22 C 1.715987 6.004050 10.124266 5.050528 5.824427 23 C 7.474916 3.588955 1.339620 4.991809 4.855084 24 C 3.982026 7.634443 11.094396 5.127778 6.685826 25 C 7.008061 4.991153 6.176633 4.080610 2.086295 26 C 4.701188 8.725835 12.399286 6.498462 7.830738 27 C 4.971795 8.047487 11.021417 4.845529 6.770468 28 C 6.076199 9.999651 13.500534 7.426201 8.872105 29 C 6.289593 9.411736 12.241833 6.026587 7.948809 30 C 6.757441 10.306770 13.428446 7.222815 8.923840 31 C 8.191463 11.705369 14.693723 8.461058 10.184287 32 H 2.791031 2.394808 6.062090 3.303484 4.044159 33 H 3.270224 3.867699 7.411362 2.534227 2.078914 34 H 3.210034 2.281009 6.431641 3.349186 2.061066 35 H 4.397142 4.980524 6.914958 2.501875 5.187833 36 H 4.821247 3.973655 5.436959 3.109048 5.134080 37 H 3.894812 4.690354 7.065979 3.832221 5.915805 38 H 5.159631 4.537521 6.327333 0.973331 2.546564 39 H 6.416277 4.488970 4.495308 2.346183 3.914755 40 H 6.946543 2.580600 2.607585 5.831899 4.984154 41 H 8.322090 5.190529 2.589446 4.773419 5.429837 42 H 5.670973 2.957687 5.832891 4.871917 2.128966 43 H 2.452597 6.809975 11.083605 6.082597 6.621681 44 H 7.965091 5.990682 6.595359 4.684285 3.126992 45 H 4.427681 8.700804 12.636971 6.990817 8.065129 46 H 4.900711 7.421206 10.093778 3.913301 6.094908 47 H 6.778685 10.862948 14.497668 8.467500 9.787431 48 H 7.115386 9.888627 12.360984 6.191985 8.261294 6 7 8 9 10 6 N 0.000000 7 N 5.219062 0.000000 8 N 7.041596 2.254183 0.000000 9 N 7.613436 10.937231 13.025641 0.000000 10 C 3.209756 2.970171 4.411487 10.365289 0.000000 11 C 2.487116 4.469441 5.833956 10.043208 1.555787 12 C 3.580882 2.426831 3.601325 10.439782 1.547691 13 C 4.646097 3.295494 4.150757 11.791057 1.531831 14 C 2.990894 5.401131 6.896250 10.057943 2.546035 15 C 1.295555 4.944719 6.472646 8.867877 2.533836 16 C 5.512314 4.080652 4.238349 12.903686 2.562055 17 C 5.449974 3.625466 4.530892 12.156361 2.550748 18 C 1.380387 6.091126 7.842269 6.862889 4.401917 19 C 6.838216 4.972058 4.699039 14.194963 3.854888 20 C 6.787226 4.594164 4.965972 13.507854 3.841891 21 C 6.092251 2.198849 1.321971 12.493507 3.525883 22 C 2.315302 6.488622 7.939148 7.763519 4.758479 23 C 7.360644 5.161341 5.024176 14.442514 4.321233 24 C 2.459642 6.862844 8.776609 5.388012 5.521542 25 C 6.526035 1.322103 1.355272 12.088016 4.072400 26 C 3.738824 8.063095 9.889379 4.831582 6.811545 27 C 2.839677 6.678857 8.774652 4.833292 5.578969 28 C 4.876555 8.951592 10.866691 3.508964 7.915496 29 C 4.223919 7.723438 9.859701 3.509646 6.879235 30 C 5.069537 8.799153 10.852584 2.596072 7.944083 31 C 6.473739 9.956806 12.035795 1.157848 9.273756 32 H 3.328322 4.935508 5.914168 10.939688 2.141248 33 H 3.021660 2.719581 4.205584 9.464658 2.158572 34 H 3.983295 3.302081 3.914845 11.044998 2.200457 35 H 2.745600 5.332745 7.092110 9.261760 2.808194 36 H 4.029968 5.488295 6.787997 11.017079 2.766870 37 H 3.217130 6.408067 7.849193 10.086429 3.494086 38 H 3.792494 2.055650 4.154378 9.723709 1.936554 39 H 5.211672 3.584539 4.915029 11.442319 2.722492 40 H 7.581052 5.774147 5.178167 15.044984 4.715717 41 H 7.524390 5.210831 5.613265 13.909273 4.717541 42 H 6.390580 3.226230 2.154144 13.049613 3.915590 43 H 3.357886 7.318614 8.665581 7.726973 5.769006 44 H 7.260802 2.101862 2.150329 12.337317 4.910799 45 H 4.091497 8.459018 10.127224 5.636318 7.098844 46 H 2.465617 5.910025 8.068595 5.653639 4.792359 47 H 5.841911 9.910664 11.763557 3.487250 8.898105 48 H 4.859442 7.868011 10.067651 3.487946 7.212146 11 12 13 14 15 11 C 0.000000 12 C 2.543551 0.000000 13 C 2.520739 2.530530 0.000000 14 C 1.530754 3.901095 3.063713 0.000000 15 C 1.507279 2.885173 3.860094 2.489045 0.000000 16 C 3.169203 3.064493 1.393415 3.851172 4.491993 17 C 3.545366 3.662632 1.395426 3.581456 4.887157 18 C 3.670310 4.413641 5.877729 4.268860 2.216174 19 C 4.442218 4.372894 2.449436 4.864532 5.826952 20 C 4.719969 4.818122 2.436560 4.643373 6.142720 21 C 4.797719 2.528450 3.430599 6.003854 5.389363 22 C 3.914262 4.498235 6.158864 4.777243 2.434953 23 C 5.056185 5.075981 2.789402 5.168423 6.510838 24 C 4.938162 5.557624 7.015807 5.309666 3.584447 25 C 5.598053 3.472819 4.010947 6.514745 6.177930 26 C 6.158213 6.705927 8.313998 6.566305 4.720179 27 C 5.220381 5.803085 7.017705 5.359961 4.124594 28 C 7.352257 7.842651 9.417982 7.639422 5.970692 29 C 6.583478 7.083688 8.291289 6.626316 5.510273 30 C 7.534147 8.006653 9.407560 7.664788 6.299948 31 C 8.918012 9.343793 10.715824 8.976661 7.720253 32 H 1.095218 2.810916 2.639641 2.160510 2.117541 33 H 2.858836 1.092823 3.454789 4.184377 2.638538 34 H 2.721126 1.089967 2.898354 4.204345 3.024993 35 H 2.158988 4.166193 3.517004 1.090417 2.733053 36 H 2.170159 4.239916 2.694845 1.092397 3.442999 37 H 2.162632 4.697472 4.012090 1.092040 2.723699 38 H 3.226400 2.446196 2.690849 3.761672 3.748212 39 H 3.728819 3.917904 2.132526 3.568039 4.905628 40 H 5.161635 5.044309 3.425974 5.658909 6.477559 41 H 5.600347 5.738147 3.423518 5.337424 6.997331 42 H 4.941029 2.861640 3.749856 6.231250 5.522566 43 H 4.949384 5.356145 7.155222 5.826391 3.494661 44 H 6.457856 4.455860 4.798587 7.241753 7.036674 45 H 6.334103 6.880543 8.581905 6.860637 4.839669 46 H 4.573235 5.190068 6.164145 4.616868 3.722197 47 H 8.290574 8.753108 10.406928 8.608682 6.866749 48 H 7.054602 7.518600 8.541618 6.966756 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.372941 0.000000 18 C 6.629835 6.766872 0.000000 19 C 1.383784 2.789277 7.987491 0.000000 20 C 2.755626 1.391973 8.105914 2.427615 0.000000 21 C 3.397359 4.189200 6.857710 4.125913 4.809177 22 C 6.646273 7.245296 1.368250 8.001402 8.518470 23 C 2.362602 2.386383 8.615161 1.386761 1.385438 24 C 7.905415 7.744546 1.475055 9.253449 9.115886 25 C 4.530439 4.160265 7.375789 5.128386 4.793070 26 C 9.121069 9.105651 2.508335 10.482987 10.472670 27 C 8.091012 7.512491 2.483418 9.388607 8.885773 28 C 10.315855 10.098954 3.779005 11.669473 11.477696 29 C 9.413933 8.683473 3.762836 10.693329 10.044337 30 C 10.446832 9.910359 4.266843 11.764843 11.283920 31 C 11.800571 11.135858 5.705050 13.103271 12.498263 32 H 2.765271 3.839109 4.315547 3.983007 4.803193 33 H 4.122706 4.471368 3.646286 5.449234 5.723216 34 H 2.942686 4.212063 4.664655 4.231432 5.212333 35 H 4.562754 3.779962 4.064902 5.581016 4.942151 36 H 3.396449 2.952061 5.333869 4.171802 3.800801 37 H 4.582999 4.585309 4.293145 5.540171 5.537489 38 H 3.965579 2.860901 4.911303 5.017108 4.174719 39 H 3.354124 1.083670 6.546502 3.872901 2.149275 40 H 2.153691 3.871869 8.651565 1.082636 3.412775 41 H 3.838635 2.167545 8.870143 3.399819 1.083182 42 H 3.328931 4.695092 7.081254 3.992070 5.206335 43 H 7.561126 8.280141 2.212945 8.907511 9.541541 44 H 5.405025 4.680370 8.118168 5.875238 5.196718 45 H 9.245760 9.498104 2.735532 10.610519 10.839539 46 H 7.320127 6.545660 2.670851 8.573207 7.908365 47 H 11.253072 11.133127 4.655983 12.615422 12.510408 48 H 9.752430 8.766665 4.633081 10.976479 10.093084 21 22 23 24 25 21 C 0.000000 22 C 6.827298 0.000000 23 C 4.757913 8.821798 0.000000 24 C 7.918168 2.537383 9.766286 0.000000 25 C 2.090314 7.695731 5.220777 8.149371 0.000000 26 C 9.004227 3.025101 11.070230 1.401031 9.316830 27 C 8.077211 3.765969 9.710357 1.400622 7.959225 28 C 10.077058 4.406670 12.172292 2.421636 10.186791 29 C 9.255624 4.947661 10.944930 2.421359 8.957366 30 C 10.190101 5.204597 12.115363 2.791941 10.022994 31 C 11.450752 6.618668 13.392399 4.230164 11.139626 32 H 4.771484 4.231949 4.832894 5.696935 5.925520 33 H 3.247653 3.810917 6.103132 4.673771 3.887782 34 H 2.644043 4.430615 5.190959 5.953216 4.134184 35 H 6.319393 4.864568 5.706927 4.854901 6.508143 36 H 5.987116 5.799296 4.310812 6.371375 6.459196 37 H 6.876397 4.681627 5.933918 5.333087 7.535058 38 H 3.771318 5.618096 5.064666 5.612285 3.253074 39 H 4.685724 7.215685 3.373159 7.353007 4.247917 40 H 4.575782 8.517058 2.162656 9.981412 5.824492 41 H 5.647825 9.387128 2.140903 9.782057 5.310456 42 H 1.081185 6.849279 4.881206 8.256380 3.151228 43 H 7.546100 1.079839 9.791650 2.941911 8.480818 44 H 3.134438 8.546718 5.754683 8.763080 1.080418 45 H 9.153528 2.730196 11.315675 2.161463 9.688362 46 H 7.428812 4.027887 8.798083 2.145884 7.194481 47 H 10.953771 5.071852 13.167681 3.406348 11.125633 48 H 9.581871 5.889739 11.096536 3.406272 9.057487 26 27 28 29 30 26 C 0.000000 27 C 2.416256 0.000000 28 C 1.385756 2.791191 0.000000 29 C 2.790038 1.386825 2.427611 0.000000 30 C 2.407571 2.408277 1.400009 1.399009 0.000000 31 C 3.721912 3.723345 2.455654 2.455939 1.438223 32 H 6.806575 6.149134 8.075852 7.528043 8.390447 33 H 5.778342 4.944182 6.874183 6.187480 7.049322 34 H 6.986569 6.415911 8.216728 7.736285 8.546330 35 H 6.174217 4.652798 7.113557 5.835500 6.967809 36 H 7.647329 6.341953 8.703170 7.576351 8.671631 37 H 6.462966 5.535970 7.556086 6.776279 7.692021 38 H 6.952603 5.249621 7.812201 6.337680 7.544202 39 H 8.743963 6.941926 9.629334 8.020959 9.307780 40 H 11.152723 10.223404 12.387618 11.554952 12.571316 41 H 11.163176 9.422070 12.094746 10.501799 11.793788 42 H 9.272647 8.577550 10.425531 9.811005 10.669385 43 H 2.919066 4.303226 4.249704 5.301861 5.278688 44 H 9.937030 8.428774 10.705895 9.317441 10.421868 45 H 1.084662 3.403616 2.134456 3.874566 3.386522 46 H 3.393786 1.083652 3.874751 2.149665 3.395490 47 H 2.149743 3.875291 1.084139 3.408046 2.155972 48 H 3.874233 2.150772 3.407948 1.084227 2.154596 31 32 33 34 35 31 C 0.000000 32 H 9.799686 0.000000 33 H 8.374085 3.334491 0.000000 34 H 9.924431 2.567027 1.782973 0.000000 35 H 8.216460 3.061705 4.256738 4.694876 0.000000 36 H 9.955640 2.505534 4.743276 4.526470 1.777886 37 H 9.004707 2.489477 4.906224 4.832956 1.774887 38 H 8.723535 4.038487 2.559540 3.504044 3.444329 39 H 10.464573 4.291357 4.512626 4.671208 3.443143 40 H 13.936231 4.519969 6.127661 4.697706 6.468739 41 H 12.944174 5.776480 6.578376 6.220244 5.492450 42 H 11.976980 4.679573 3.639581 2.536476 6.705387 43 H 6.621147 5.168804 4.626722 5.192567 5.927115 44 H 11.449973 6.865544 4.776987 5.185897 7.122612 45 H 4.587945 6.828038 5.989153 6.994467 6.629652 46 H 4.602684 5.585972 4.435681 5.913074 3.812335 47 H 2.673015 8.952684 7.772078 9.059113 8.128325 48 H 2.673022 8.063639 6.670310 8.274765 6.064623 36 37 38 39 40 36 H 0.000000 37 H 1.774413 0.000000 38 H 3.956150 4.797427 0.000000 39 H 3.077456 4.621669 2.400244 0.000000 40 H 4.995279 6.212501 5.991901 4.955470 0.000000 41 H 4.453516 6.224353 4.735532 2.503715 4.296608 42 H 6.209717 6.993091 4.581930 5.348756 4.204611 43 H 6.844316 5.659460 6.596010 8.270644 9.356733 44 H 7.144757 8.295975 3.770979 4.610498 6.599762 45 H 7.948255 6.661913 7.476173 9.248487 11.192400 46 H 5.523697 4.945415 4.324690 5.918538 9.459660 47 H 9.684259 8.461814 8.847964 10.689544 13.296495 48 H 7.830773 7.200191 6.427424 7.998879 11.894724 41 42 43 44 45 41 H 0.000000 42 H 6.130875 0.000000 43 H 10.429155 7.499513 0.000000 44 H 5.515162 4.167373 9.335044 0.000000 45 H 11.601306 9.299847 2.271863 10.387895 0.000000 46 H 8.399258 7.996647 4.770736 7.632738 4.294249 47 H 13.148298 11.255486 4.707563 11.655074 2.462782 48 H 10.446241 10.228232 6.321471 9.302554 4.958726 46 47 48 46 H 0.000000 47 H 4.958870 0.000000 48 H 2.486628 4.300113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893354 0.0618597 0.0598912 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4765199139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000023 0.000045 -0.000110 Rot= 1.000000 0.000001 -0.000005 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2631 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833821 A.U. after 7 cycles NFock= 7 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 0.000016845 -0.000002635 0.000017832 2 9 0.000007371 -0.000008131 -0.000018051 3 9 -0.000010820 -0.000003947 -0.000005043 4 8 0.000017554 -0.000011610 -0.000009433 5 7 0.000003699 -0.000006045 -0.000020164 6 7 0.000013692 -0.000001598 -0.000034247 7 7 0.000001434 -0.000004929 0.000025229 8 7 -0.000054508 0.000035247 0.000009983 9 7 0.000029730 0.000005755 0.000004088 10 6 -0.000003702 0.000003707 -0.000002824 11 6 -0.000011548 -0.000004461 -0.000007468 12 6 0.000009073 -0.000020020 0.000012482 13 6 0.000005988 0.000003767 0.000031566 14 6 -0.000001786 0.000010111 0.000006544 15 6 -0.000007905 0.000011849 0.000000447 16 6 0.000009693 0.000007095 0.000000711 17 6 -0.000000944 -0.000006308 -0.000006495 18 6 0.000005366 -0.000004655 0.000001935 19 6 -0.000000095 -0.000004370 0.000003294 20 6 0.000005334 0.000009328 -0.000004357 21 6 0.000019271 0.000017538 -0.000014049 22 6 -0.000014736 -0.000007617 -0.000006876 23 6 0.000009464 0.000005534 0.000008643 24 6 -0.000016750 0.000010549 -0.000003907 25 6 0.000008213 -0.000023077 0.000025512 26 6 -0.000008047 -0.000011503 0.000018113 27 6 0.000001449 -0.000009148 0.000011588 28 6 0.000026873 0.000005340 -0.000004691 29 6 -0.000000275 0.000011918 -0.000025629 30 6 0.000007944 -0.000005871 0.000027111 31 6 -0.000047660 -0.000000493 -0.000016555 32 1 -0.000009024 0.000002831 -0.000006525 33 1 -0.000003720 -0.000004028 0.000004540 34 1 0.000000822 -0.000001598 0.000001742 35 1 0.000000875 0.000000485 -0.000009427 36 1 0.000005433 0.000001110 0.000000357 37 1 0.000001999 0.000001365 -0.000002539 38 1 -0.000008890 -0.000000334 -0.000004096 39 1 -0.000007349 0.000001105 -0.000003917 40 1 -0.000000720 -0.000001347 -0.000000625 41 1 0.000001321 0.000003168 -0.000001279 42 1 0.000006000 -0.000002676 -0.000003503 43 1 -0.000005699 -0.000006131 0.000002559 44 1 -0.000000365 -0.000002119 0.000008818 45 1 0.000003353 0.000003189 -0.000012159 46 1 0.000002201 0.000004150 -0.000001985 47 1 -0.000004453 -0.000001819 -0.000001418 48 1 -0.000001999 0.000001327 0.000004170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054508 RMS 0.000012335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046003 RMS 0.000008780 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= -2.33D-07 DEPred=-2.99D-07 R= 7.80D-01 Trust test= 7.80D-01 RLast= 3.56D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00317 0.00415 0.00502 0.00734 0.00853 Eigenvalues --- 0.00968 0.01085 0.01300 0.01359 0.01513 Eigenvalues --- 0.01578 0.01709 0.01730 0.01794 0.02004 Eigenvalues --- 0.02093 0.02103 0.02149 0.02154 0.02169 Eigenvalues --- 0.02183 0.02185 0.02194 0.02202 0.02209 Eigenvalues --- 0.02215 0.02236 0.02243 0.02272 0.02278 Eigenvalues --- 0.02288 0.02388 0.02411 0.02494 0.02564 Eigenvalues --- 0.02605 0.02788 0.03964 0.04883 0.05064 Eigenvalues --- 0.05454 0.05642 0.05718 0.05753 0.06174 Eigenvalues --- 0.06660 0.07566 0.08339 0.09197 0.12434 Eigenvalues --- 0.14692 0.15851 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16012 0.16024 0.16049 0.16131 0.16836 Eigenvalues --- 0.17245 0.19159 0.19878 0.21959 0.22246 Eigenvalues --- 0.22534 0.22788 0.23251 0.23603 0.23979 Eigenvalues --- 0.24168 0.24579 0.24599 0.24901 0.24976 Eigenvalues --- 0.25000 0.25064 0.25509 0.25958 0.26643 Eigenvalues --- 0.27842 0.28632 0.28930 0.29347 0.29714 Eigenvalues --- 0.31344 0.32179 0.33277 0.33723 0.34375 Eigenvalues --- 0.34474 0.34574 0.34586 0.34857 0.35241 Eigenvalues --- 0.35428 0.35478 0.35501 0.35510 0.35553 Eigenvalues --- 0.35611 0.35696 0.35892 0.36033 0.36174 Eigenvalues --- 0.36503 0.39321 0.39754 0.41886 0.42516 Eigenvalues --- 0.42983 0.43548 0.45136 0.45654 0.45814 Eigenvalues --- 0.46639 0.46853 0.47316 0.47470 0.47599 Eigenvalues --- 0.47886 0.48132 0.49296 0.49784 0.52780 Eigenvalues --- 0.52892 0.53503 0.54909 0.56574 0.60643 Eigenvalues --- 0.61989 0.65600 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.20355479D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85812 0.19291 0.15804 -0.10576 -0.02601 RFO-DIIS coefs: -0.02651 -0.01701 -0.01333 -0.02046 Iteration 1 RMS(Cart)= 0.00069561 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29844 0.00001 -0.00011 0.00011 -0.00001 3.29843 R2 3.24275 -0.00002 0.00000 -0.00004 -0.00004 3.24271 R3 2.55519 -0.00001 -0.00003 0.00000 -0.00003 2.55517 R4 2.53151 0.00001 0.00005 -0.00003 0.00002 2.53154 R5 2.65806 0.00001 0.00007 -0.00003 0.00004 2.65810 R6 1.83933 0.00000 0.00001 0.00000 0.00001 1.83933 R7 2.54908 -0.00003 0.00003 -0.00008 -0.00005 2.54903 R8 2.74082 0.00002 0.00004 0.00001 0.00005 2.74087 R9 2.53600 0.00001 -0.00006 0.00007 0.00001 2.53601 R10 2.44824 0.00002 0.00003 0.00001 0.00004 2.44828 R11 2.60855 0.00001 -0.00004 0.00004 0.00000 2.60856 R12 2.49841 0.00001 0.00000 0.00001 0.00001 2.49843 R13 2.49816 0.00001 0.00005 -0.00002 0.00003 2.49819 R14 2.56109 0.00000 -0.00002 0.00002 -0.00000 2.56109 R15 2.18802 0.00003 -0.00001 0.00002 0.00001 2.18803 R16 2.94001 -0.00002 -0.00004 -0.00001 -0.00005 2.93996 R17 2.92471 0.00001 -0.00001 0.00006 0.00005 2.92476 R18 2.89474 -0.00002 -0.00006 0.00003 -0.00004 2.89471 R19 2.89271 -0.00001 -0.00000 -0.00002 -0.00002 2.89269 R20 2.84834 -0.00000 0.00002 -0.00001 0.00001 2.84835 R21 2.06966 0.00000 0.00003 -0.00004 -0.00000 2.06966 R22 2.06514 -0.00000 -0.00000 -0.00000 -0.00001 2.06513 R23 2.05974 0.00000 0.00001 -0.00001 -0.00000 2.05974 R24 2.63317 -0.00002 0.00000 -0.00001 -0.00001 2.63316 R25 2.63697 0.00001 -0.00005 0.00006 0.00001 2.63698 R26 2.06059 0.00000 -0.00001 0.00002 0.00001 2.06060 R27 2.06433 -0.00001 0.00001 -0.00002 -0.00002 2.06432 R28 2.06366 0.00000 0.00000 -0.00001 -0.00000 2.06365 R29 2.61497 -0.00000 0.00001 -0.00002 -0.00001 2.61496 R30 2.63045 -0.00001 0.00003 -0.00003 0.00001 2.63045 R31 2.04784 -0.00000 0.00001 -0.00001 -0.00000 2.04783 R32 2.58562 0.00000 0.00001 -0.00001 0.00001 2.58563 R33 2.78745 -0.00001 -0.00000 0.00000 -0.00000 2.78745 R34 2.62060 0.00000 -0.00001 0.00003 0.00002 2.62062 R35 2.04589 0.00000 -0.00001 0.00001 0.00000 2.04589 R36 2.61810 0.00001 -0.00003 0.00003 0.00000 2.61810 R37 2.04692 0.00000 -0.00001 0.00001 0.00000 2.04692 R38 2.04314 -0.00001 0.00001 -0.00002 -0.00002 2.04313 R39 2.04060 -0.00000 -0.00001 0.00001 0.00000 2.04060 R40 2.64756 0.00001 -0.00001 0.00003 0.00003 2.64759 R41 2.64679 -0.00000 -0.00004 0.00005 0.00001 2.64680 R42 2.04169 -0.00000 0.00001 -0.00002 -0.00001 2.04169 R43 2.61870 0.00001 -0.00000 0.00001 0.00001 2.61871 R44 2.04971 -0.00001 0.00001 -0.00003 -0.00002 2.04969 R45 2.62072 0.00000 0.00003 -0.00003 -0.00000 2.62071 R46 2.04781 -0.00000 0.00001 -0.00002 -0.00001 2.04780 R47 2.64563 -0.00000 -0.00001 0.00003 0.00001 2.64565 R48 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R49 2.64374 0.00001 -0.00002 0.00003 0.00001 2.64376 R50 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R51 2.71785 -0.00001 0.00002 -0.00005 -0.00003 2.71782 A1 1.56041 -0.00000 0.00004 -0.00004 -0.00001 1.56040 A2 1.87662 -0.00000 -0.00003 -0.00005 -0.00008 1.87654 A3 2.09732 0.00001 0.00004 0.00002 0.00006 2.09738 A4 1.91286 -0.00002 0.00000 -0.00003 -0.00003 1.91283 A5 2.26434 0.00000 -0.00006 0.00005 -0.00001 2.26433 A6 1.95104 -0.00002 -0.00000 -0.00005 -0.00005 1.95099 A7 1.79273 0.00000 0.00005 -0.00008 -0.00003 1.79270 A8 1.79167 -0.00005 0.00008 -0.00020 -0.00012 1.79155 A9 1.87150 -0.00000 0.00009 -0.00012 -0.00003 1.87147 A10 1.90130 0.00001 -0.00004 0.00012 0.00009 1.90139 A11 1.92974 0.00000 -0.00001 0.00010 0.00009 1.92983 A12 1.92135 -0.00001 0.00000 -0.00008 -0.00007 1.92128 A13 1.91026 -0.00000 -0.00003 -0.00006 -0.00008 1.91018 A14 1.92885 -0.00000 -0.00002 0.00002 0.00001 1.92886 A15 1.93995 0.00001 0.00006 -0.00001 0.00005 1.93999 A16 1.94812 -0.00000 0.00003 -0.00004 -0.00001 1.94811 A17 1.85789 -0.00001 -0.00001 -0.00006 -0.00007 1.85781 A18 1.92032 -0.00000 0.00002 -0.00002 -0.00000 1.92032 A19 1.91298 -0.00000 -0.00006 0.00007 0.00001 1.91299 A20 1.88252 0.00000 -0.00005 0.00007 0.00003 1.88254 A21 1.92797 0.00003 -0.00002 0.00009 0.00007 1.92804 A22 1.89973 -0.00001 0.00004 -0.00001 0.00003 1.89976 A23 1.87809 -0.00001 -0.00004 -0.00002 -0.00006 1.87803 A24 1.89258 -0.00001 -0.00002 0.00000 -0.00002 1.89256 A25 1.95309 -0.00001 0.00004 -0.00003 0.00001 1.95310 A26 1.91179 0.00000 0.00001 -0.00004 -0.00003 1.91176 A27 2.13312 -0.00002 -0.00009 -0.00001 -0.00010 2.13302 A28 2.11478 0.00002 0.00005 0.00004 0.00009 2.11487 A29 2.03528 0.00000 0.00004 -0.00003 0.00001 2.03529 A30 1.91580 0.00001 0.00001 0.00005 0.00005 1.91585 A31 1.92917 -0.00000 0.00001 -0.00002 -0.00001 1.92917 A32 1.91915 -0.00000 0.00001 -0.00004 -0.00003 1.91912 A33 1.90371 -0.00000 -0.00001 0.00000 -0.00001 1.90370 A34 1.89944 -0.00000 -0.00001 0.00001 -0.00001 1.89943 A35 1.89616 0.00000 -0.00001 0.00000 -0.00000 1.89616 A36 1.98866 0.00001 -0.00000 0.00003 0.00003 1.98869 A37 2.11434 -0.00001 0.00001 -0.00000 0.00000 2.11434 A38 2.18019 0.00000 -0.00000 -0.00003 -0.00003 2.18016 A39 2.07461 -0.00002 -0.00004 -0.00002 -0.00005 2.07455 A40 2.04846 0.00001 0.00007 -0.00002 0.00005 2.04850 A41 2.16009 0.00001 -0.00003 0.00004 0.00001 2.16010 A42 2.12730 -0.00000 -0.00002 0.00000 -0.00001 2.12729 A43 2.06184 0.00001 0.00005 0.00001 0.00006 2.06190 A44 2.09402 -0.00001 -0.00003 -0.00002 -0.00005 2.09397 A45 2.00323 0.00001 0.00001 0.00001 0.00002 2.00325 A46 2.07534 -0.00001 -0.00001 0.00001 0.00001 2.07535 A47 2.20459 -0.00000 -0.00001 -0.00002 -0.00003 2.20456 A48 2.04248 -0.00000 -0.00001 -0.00001 -0.00002 2.04246 A49 2.11506 0.00000 -0.00000 0.00003 0.00002 2.11508 A50 2.12564 0.00000 0.00002 -0.00002 -0.00000 2.12564 A51 2.06745 -0.00000 -0.00002 0.00001 -0.00001 2.06744 A52 2.12516 -0.00000 -0.00002 0.00001 -0.00001 2.12515 A53 2.09058 0.00000 0.00004 -0.00002 0.00002 2.09060 A54 1.92568 0.00003 -0.00005 0.00014 0.00009 1.92576 A55 2.13942 -0.00002 0.00006 -0.00011 -0.00004 2.13938 A56 2.21807 -0.00001 -0.00002 -0.00003 -0.00004 2.21802 A57 1.92141 0.00001 -0.00004 0.00005 0.00001 1.92142 A58 2.11054 -0.00001 -0.00001 -0.00004 -0.00005 2.11050 A59 2.25119 0.00000 0.00005 -0.00001 0.00004 2.25123 A60 2.06692 0.00000 -0.00003 0.00002 -0.00001 2.06691 A61 2.08249 -0.00000 -0.00000 -0.00000 -0.00001 2.08249 A62 2.13377 0.00000 0.00003 -0.00001 0.00002 2.13379 A63 2.11873 0.00000 0.00002 -0.00003 -0.00001 2.11872 A64 2.08432 -0.00000 -0.00000 0.00001 0.00001 2.08433 A65 2.08014 0.00000 -0.00002 0.00003 0.00000 2.08014 A66 2.00163 0.00003 -0.00009 0.00018 0.00009 2.00172 A67 2.12463 -0.00001 0.00004 -0.00010 -0.00006 2.12457 A68 2.15691 -0.00001 0.00005 -0.00008 -0.00003 2.15688 A69 2.10622 -0.00000 0.00001 -0.00001 -0.00000 2.10622 A70 2.09930 0.00000 -0.00000 0.00002 0.00002 2.09932 A71 2.07758 -0.00000 -0.00001 -0.00001 -0.00002 2.07756 A72 2.10499 0.00001 0.00001 0.00000 0.00001 2.10500 A73 2.07585 0.00000 0.00001 0.00001 0.00002 2.07587 A74 2.10234 -0.00001 -0.00003 -0.00001 -0.00004 2.10231 A75 2.08726 -0.00001 0.00002 -0.00004 -0.00002 2.08724 A76 2.10340 0.00000 -0.00001 0.00000 -0.00001 2.10339 A77 2.09250 0.00001 -0.00001 0.00004 0.00003 2.09254 A78 2.08819 -0.00001 0.00001 -0.00004 -0.00003 2.08816 A79 2.10339 0.00000 -0.00001 0.00001 -0.00000 2.10338 A80 2.09161 0.00001 0.00000 0.00003 0.00004 2.09164 A81 2.09954 0.00001 -0.00003 0.00007 0.00004 2.09958 A82 2.09101 0.00000 0.00003 -0.00004 -0.00001 2.09100 A83 2.09263 -0.00001 -0.00000 -0.00003 -0.00003 2.09260 A84 3.14159 -0.00004 -0.00032 -0.00013 -0.00045 3.14114 A85 3.14146 -0.00000 0.00001 -0.00007 -0.00006 3.14140 D1 0.00626 0.00000 0.00004 0.00000 0.00005 0.00631 D2 -3.13600 -0.00000 -0.00004 -0.00005 -0.00008 -3.13608 D3 -0.00640 -0.00000 0.00000 -0.00002 -0.00002 -0.00641 D4 3.12601 -0.00000 -0.00001 0.00001 -0.00000 3.12601 D5 -2.89130 -0.00001 -0.00078 -0.00003 -0.00081 -2.89211 D6 -0.81239 -0.00001 -0.00075 -0.00012 -0.00087 -0.81326 D7 1.31048 -0.00000 -0.00080 0.00005 -0.00075 1.30973 D8 3.02850 0.00000 -0.00008 0.00008 0.00001 3.02851 D9 0.01468 -0.00000 0.00006 -0.00022 -0.00016 0.01452 D10 -1.02133 -0.00000 0.00037 -0.00022 0.00014 -1.02118 D11 1.05477 0.00000 0.00034 -0.00017 0.00018 1.05495 D12 3.12515 -0.00000 0.00036 -0.00023 0.00013 3.12528 D13 1.96352 0.00000 0.00021 0.00015 0.00035 1.96387 D14 -2.24357 0.00001 0.00018 0.00020 0.00039 -2.24318 D15 -0.17319 -0.00000 0.00020 0.00014 0.00033 -0.17285 D16 -0.02061 0.00000 -0.00006 0.00026 0.00020 -0.02041 D17 3.12737 0.00000 -0.00006 0.00018 0.00012 3.12749 D18 -3.01845 -0.00000 0.00008 -0.00008 0.00000 -3.01845 D19 0.12953 -0.00000 0.00008 -0.00016 -0.00008 0.12945 D20 -0.00420 -0.00000 -0.00008 0.00002 -0.00006 -0.00426 D21 3.13809 0.00000 0.00001 0.00007 0.00008 3.13816 D22 -0.00095 0.00000 0.00008 -0.00003 0.00005 -0.00091 D23 -3.13462 0.00000 0.00000 0.00005 0.00006 -3.13456 D24 -0.00445 0.00000 -0.00004 0.00011 0.00008 -0.00437 D25 3.13177 0.00000 -0.00004 0.00011 0.00007 3.13184 D26 0.01650 -0.00000 0.00004 -0.00018 -0.00014 0.01636 D27 -3.13184 -0.00000 0.00004 -0.00009 -0.00006 -3.13189 D28 -0.00738 0.00000 0.00000 0.00004 0.00004 -0.00734 D29 3.13970 0.00000 -0.00000 0.00004 0.00004 3.13974 D30 -0.91968 0.00001 0.00020 0.00008 0.00028 -0.91940 D31 1.23144 0.00001 0.00030 0.00001 0.00030 1.23174 D32 -3.00184 0.00001 0.00025 0.00003 0.00028 -3.00155 D33 -2.98563 -0.00000 0.00020 0.00004 0.00023 -2.98539 D34 -0.83451 -0.00000 0.00029 -0.00003 0.00026 -0.83425 D35 1.21540 -0.00001 0.00024 -0.00000 0.00024 1.21564 D36 1.17421 0.00001 0.00023 0.00009 0.00033 1.17453 D37 -2.95786 0.00001 0.00032 0.00002 0.00035 -2.95751 D38 -0.90795 0.00000 0.00028 0.00005 0.00033 -0.90762 D39 1.29167 0.00001 0.00006 0.00013 0.00019 1.29186 D40 -0.78877 0.00000 0.00005 0.00008 0.00013 -0.78864 D41 -2.89940 0.00001 0.00003 0.00015 0.00017 -2.89922 D42 -2.94400 0.00001 0.00015 0.00002 0.00017 -2.94383 D43 1.25876 0.00000 0.00014 -0.00003 0.00010 1.25886 D44 -0.85187 0.00001 0.00011 0.00003 0.00015 -0.85173 D45 -0.83175 -0.00001 0.00011 -0.00009 0.00002 -0.83172 D46 -2.91218 -0.00001 0.00010 -0.00014 -0.00004 -2.91222 D47 1.26038 -0.00001 0.00007 -0.00007 -0.00000 1.26038 D48 -3.03915 -0.00001 -0.00008 -0.00016 -0.00023 -3.03938 D49 0.10457 -0.00001 0.00002 -0.00009 -0.00007 0.10450 D50 1.18621 -0.00001 -0.00017 -0.00004 -0.00020 1.18601 D51 -1.95325 -0.00001 -0.00006 0.00003 -0.00004 -1.95329 D52 -0.93261 0.00001 -0.00014 0.00008 -0.00006 -0.93268 D53 2.21110 0.00001 -0.00004 0.00015 0.00010 2.21121 D54 1.10841 0.00000 -0.00017 -0.00002 -0.00019 1.10822 D55 -0.99226 -0.00000 -0.00018 -0.00004 -0.00021 -0.99247 D56 -3.08570 0.00000 -0.00018 -0.00000 -0.00019 -3.08588 D57 -1.05857 0.00000 -0.00027 0.00007 -0.00020 -1.05877 D58 3.12395 -0.00000 -0.00027 0.00005 -0.00023 3.12373 D59 1.03052 0.00000 -0.00028 0.00008 -0.00020 1.03032 D60 -3.12586 -0.00000 -0.00019 -0.00005 -0.00024 -3.12611 D61 1.05666 -0.00000 -0.00019 -0.00007 -0.00027 1.05639 D62 -1.03678 -0.00000 -0.00020 -0.00004 -0.00024 -1.03702 D63 1.86256 -0.00001 -0.00031 -0.00001 -0.00032 1.86224 D64 -1.27978 -0.00001 -0.00040 -0.00007 -0.00046 -1.28024 D65 -2.25839 0.00000 -0.00020 -0.00008 -0.00027 -2.25867 D66 0.88246 -0.00000 -0.00029 -0.00013 -0.00042 0.88204 D67 -0.17244 0.00000 -0.00028 0.00004 -0.00024 -0.17268 D68 2.96841 -0.00000 -0.00037 -0.00001 -0.00039 2.96802 D69 0.00823 -0.00000 0.00000 -0.00003 -0.00003 0.00820 D70 3.14119 0.00000 0.00005 0.00005 0.00010 3.14129 D71 -3.13539 -0.00001 -0.00010 -0.00010 -0.00019 -3.13558 D72 -0.00244 -0.00000 -0.00005 -0.00001 -0.00006 -0.00250 D73 3.13957 -0.00000 -0.00006 0.00001 -0.00005 3.13952 D74 0.00704 -0.00000 -0.00005 -0.00002 -0.00007 0.00697 D75 -0.00001 0.00000 0.00003 0.00007 0.00011 0.00009 D76 -3.13254 0.00000 0.00005 0.00004 0.00008 -3.13246 D77 3.13613 0.00001 0.00008 0.00004 0.00012 3.13625 D78 -0.00357 0.00000 0.00005 0.00004 0.00009 -0.00348 D79 0.00306 -0.00000 0.00003 -0.00004 -0.00001 0.00305 D80 -3.13665 -0.00000 0.00000 -0.00004 -0.00004 -3.13668 D81 0.00165 -0.00000 -0.00000 -0.00008 -0.00008 0.00157 D82 -3.13990 -0.00000 -0.00002 0.00002 -0.00000 -3.13990 D83 3.13402 -0.00000 -0.00001 -0.00004 -0.00006 3.13396 D84 -0.00753 0.00000 -0.00004 0.00005 0.00002 -0.00751 D85 0.00561 -0.00000 -0.00005 0.00003 -0.00001 0.00560 D86 -3.12585 -0.00000 -0.00003 0.00000 -0.00003 -3.12587 D87 3.13859 -0.00000 0.00004 -0.00006 -0.00002 3.13857 D88 0.00713 -0.00000 0.00006 -0.00009 -0.00004 0.00710 D89 -2.95294 -0.00000 -0.00007 -0.00019 -0.00026 -2.95320 D90 0.18893 -0.00000 -0.00005 -0.00029 -0.00034 0.18859 D91 0.19758 -0.00000 -0.00016 -0.00009 -0.00025 0.19734 D92 -2.94373 -0.00000 -0.00014 -0.00019 -0.00033 -2.94406 D93 3.14085 -0.00000 0.00003 -0.00009 -0.00006 3.14079 D94 -0.00125 0.00000 0.00000 0.00004 0.00004 -0.00121 D95 -0.00264 -0.00000 0.00006 -0.00009 -0.00003 -0.00267 D96 3.13844 0.00000 0.00003 0.00003 0.00007 3.13851 D97 3.14008 0.00000 -0.00005 0.00015 0.00011 3.14018 D98 -0.00100 0.00000 -0.00002 0.00002 0.00000 -0.00099 D99 -0.00156 0.00000 -0.00002 0.00005 0.00003 -0.00153 D100 3.14055 -0.00000 0.00000 -0.00007 -0.00007 3.14048 D101 -3.13285 -0.00000 0.00000 -0.00008 -0.00007 -3.13292 D102 0.02257 -0.00000 0.00000 -0.00010 -0.00010 0.02248 D103 0.00847 0.00000 -0.00002 0.00003 0.00001 0.00848 D104 -3.11930 0.00000 -0.00002 0.00000 -0.00001 -3.11931 D105 3.13451 0.00000 -0.00001 0.00007 0.00007 3.13458 D106 -0.00453 0.00000 -0.00001 0.00009 0.00008 -0.00445 D107 -0.00681 -0.00000 0.00001 -0.00002 -0.00001 -0.00682 D108 3.13733 -0.00000 0.00001 -0.00001 0.00000 3.13733 D109 -0.00448 -0.00000 0.00001 -0.00001 -0.00001 -0.00449 D110 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13925 D111 3.12346 -0.00000 0.00001 0.00001 0.00002 3.12347 D112 -0.01132 0.00000 0.00000 0.00002 0.00003 -0.01129 D113 0.00120 0.00000 -0.00000 0.00001 0.00001 0.00121 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D115 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14020 D116 0.00021 -0.00000 -0.00000 -0.00002 -0.00002 0.00019 D117 -0.00125 0.00000 0.00000 0.00000 0.00001 -0.00124 D118 -3.13957 0.00000 -0.00000 0.00002 0.00002 -3.13955 D119 3.13357 -0.00000 0.00001 -0.00001 -0.00000 3.13357 D120 -0.00475 0.00000 0.00001 0.00001 0.00001 -0.00474 D121 0.00288 -0.00000 -0.00001 -0.00000 -0.00001 0.00287 D122 3.14120 -0.00000 -0.00000 -0.00002 -0.00002 3.14118 D123 -3.14029 0.00000 -0.00001 0.00001 0.00001 -3.14029 D124 -0.00198 -0.00000 -0.00000 -0.00001 -0.00001 -0.00198 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002579 0.000006 NO RMS Displacement 0.000696 0.000004 NO Predicted change in Energy=-5.987437D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751414 -1.559803 2.612098 2 9 0 -3.551977 -0.910850 1.745780 3 9 0 -6.943176 -0.983168 -1.477337 4 8 0 -0.784987 0.297939 -1.230404 5 7 0 -2.192816 2.003767 0.778775 6 7 0 1.566510 -1.041439 0.239857 7 7 0 -1.985598 2.740091 -0.332254 8 7 0 -3.816144 3.468820 0.763065 9 7 0 8.688834 0.796706 -1.724576 10 6 0 -1.505380 -0.183573 -0.122379 11 6 0 -0.869001 -1.543413 0.285352 12 6 0 -1.378898 0.831778 1.038868 13 6 0 -2.976914 -0.398843 -0.489387 14 6 0 -0.780905 -2.493146 -0.911904 15 6 0 0.495653 -1.356562 0.897487 16 6 0 -3.933947 -0.757192 0.457852 17 6 0 -3.423716 -0.245796 -1.802464 18 6 0 2.664812 -0.936408 1.069420 19 6 0 -5.270587 -0.959318 0.162255 20 6 0 -4.756781 -0.440086 -2.152874 21 6 0 -3.293557 2.441032 1.409750 22 6 0 2.410074 -1.179307 2.391626 23 6 0 -5.655667 -0.793472 -1.159615 24 6 0 3.969109 -0.574399 0.483292 25 6 0 -2.982693 3.607563 -0.296592 26 6 0 5.154038 -0.669245 1.224828 27 6 0 4.027059 -0.125843 -0.842301 28 6 0 6.370195 -0.315484 0.662561 29 6 0 5.239097 0.228893 -1.415362 30 6 0 6.414228 0.136058 -0.661908 31 6 0 7.674226 0.502028 -1.250902 32 1 0 -1.523749 -1.975362 1.049696 33 1 0 -0.332976 1.138625 1.117266 34 1 0 -1.706260 0.407085 1.987813 35 1 0 -0.117066 -2.072867 -1.668014 36 1 0 -1.768960 -2.648748 -1.351050 37 1 0 -0.384632 -3.459422 -0.592798 38 1 0 -1.019305 1.235389 -1.347282 39 1 0 -2.698332 0.024175 -2.560929 40 1 0 -5.980022 -1.232885 0.932950 41 1 0 -5.101161 -0.322255 -3.173073 42 1 0 -3.660730 1.988946 2.320653 43 1 0 3.088558 -1.148007 3.231110 44 1 0 -3.105040 4.364219 -1.058035 45 1 0 5.132442 -1.034014 2.246073 46 1 0 3.108666 -0.057812 -1.413456 47 1 0 7.285778 -0.391959 1.238072 48 1 0 5.281885 0.578378 -2.440824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437434 0.000000 3 F 8.732852 4.679096 0.000000 4 O 4.536139 4.239703 6.294879 0.000000 5 N 4.972785 3.358186 6.047954 2.988082 0.000000 6 N 2.561369 5.337019 8.681412 3.079795 4.867879 7 N 5.886385 4.483430 6.304875 2.865702 1.348888 8 N 7.040493 4.496334 5.883700 4.818331 2.186737 9 N 9.346792 12.837312 15.734955 9.499803 11.230942 10 C 3.803221 2.864875 5.660821 1.406606 2.463556 11 C 2.835447 3.119510 6.349532 2.386452 3.818172 12 C 3.568324 2.873804 6.370754 2.405683 1.450404 13 C 4.986729 2.364069 4.129009 2.416435 2.827646 14 C 3.954456 4.152804 6.369720 2.809202 5.007406 15 C 1.745455 4.159516 7.817633 2.984180 4.305086 16 C 5.218962 1.352135 3.584896 3.725515 3.279852 17 C 6.216646 3.612310 3.610544 2.754232 3.638468 18 C 2.535660 6.253526 9.939899 4.325958 5.685565 19 C 6.528921 2.337418 2.342303 4.862181 4.316555 20 C 7.368781 4.107636 2.351938 4.143764 4.597924 21 C 5.814990 3.378581 5.777555 4.225658 1.341998 22 C 1.715966 6.002937 10.123766 5.050720 5.824075 23 C 7.474207 3.588956 1.339631 4.991965 4.855229 24 C 3.982010 7.633729 11.094554 5.128270 6.686073 25 C 7.007546 4.991134 6.176924 4.081119 2.086260 26 C 4.701139 8.724933 12.399308 6.498894 7.830722 27 C 4.971817 8.047123 11.021993 4.846235 6.771260 28 C 6.076161 9.998867 13.500771 7.426725 8.872293 29 C 6.289609 9.411420 12.242578 6.027319 7.949702 30 C 6.757405 10.306223 13.428992 7.223440 8.924411 31 C 8.191413 11.704870 14.694405 8.461700 10.184956 32 H 2.791085 2.394040 6.061397 3.303411 4.044072 33 H 3.269853 3.867473 7.411391 2.534289 2.078954 34 H 3.209134 2.280835 6.431591 3.349265 2.061044 35 H 4.397369 4.980250 6.915170 2.501667 5.187915 36 H 4.821268 3.973638 5.437152 3.108974 5.134366 37 H 3.894934 4.690015 7.066027 3.832047 5.915841 38 H 5.159965 4.537379 6.327018 0.973334 2.547087 39 H 6.416381 4.488956 4.495288 2.346515 3.915094 40 H 6.945404 2.580658 2.607587 5.831973 4.984236 41 H 8.321800 5.190523 2.589469 4.773674 5.430097 42 H 5.669706 2.958230 5.833750 4.872310 2.128938 43 H 2.452548 6.808756 11.082975 6.082781 6.621218 44 H 7.964681 5.990617 6.595578 4.684762 3.126941 45 H 4.427622 8.699690 12.636729 6.991135 8.064768 46 H 4.900786 7.421093 10.094548 3.914154 6.096040 47 H 6.778623 10.862042 14.497797 8.467974 9.787451 48 H 7.115407 9.888507 12.361992 6.192794 8.262488 6 7 8 9 10 6 N 0.000000 7 N 5.219651 0.000000 8 N 7.041956 2.254255 0.000000 9 N 7.613493 10.938867 13.027011 0.000000 10 C 3.209931 2.970265 4.411759 10.365808 0.000000 11 C 2.487119 4.469523 5.834067 10.043315 1.555759 12 C 3.580892 2.426875 3.601420 10.440166 1.547718 13 C 4.646228 3.295498 4.151115 11.791722 1.531813 14 C 2.990713 5.401301 6.896610 10.057809 2.546044 15 C 1.295574 4.944839 6.472555 8.867919 2.533803 16 C 5.512110 4.080604 4.238657 12.903961 2.561962 17 C 5.450366 3.625634 4.531480 12.157580 2.550798 18 C 1.380389 6.091605 7.842364 6.862866 4.402005 19 C 6.838031 4.972054 4.699445 14.195393 3.854813 20 C 6.787547 4.594305 4.966593 13.509169 3.841916 21 C 6.092331 2.198811 1.321985 12.494218 3.526124 22 C 2.315323 6.488693 7.938707 7.763412 4.758412 23 C 7.360697 5.161395 5.024707 14.443426 4.321194 24 C 2.459648 6.863636 8.777018 5.387988 5.521740 25 C 6.526580 1.322111 1.355272 12.089855 4.072532 26 C 3.738857 8.063652 9.889436 4.831437 6.811658 27 C 2.839662 6.680252 8.775798 4.833390 5.579381 28 C 4.876585 8.952401 10.867040 3.508771 7.915694 29 C 4.223907 7.724990 9.861038 3.509801 6.879674 30 C 5.069521 8.800383 10.853495 2.596065 7.944397 31 C 6.473705 9.958165 12.036882 1.157856 9.274092 32 H 3.328326 4.935442 5.914080 10.939735 2.141169 33 H 3.021684 2.719736 4.205677 9.464990 2.158578 34 H 3.983038 3.302068 3.914822 11.044981 2.200486 35 H 2.745587 5.332938 7.092504 9.261832 2.808172 36 H 4.029862 5.488576 6.788599 11.017083 2.766983 37 H 3.216661 6.408193 7.849469 10.085799 3.494074 38 H 3.793336 2.056242 4.155007 9.725367 1.936520 39 H 5.212372 3.584855 4.915691 11.443944 2.722650 40 H 7.580710 5.774140 5.178537 15.045165 4.715633 41 H 7.524836 5.211041 5.613973 13.910937 4.717585 42 H 6.390382 3.226174 2.154125 13.049790 3.915837 43 H 3.357913 7.318602 8.664943 7.726825 5.768907 44 H 7.261477 2.101832 2.150306 12.339647 4.910884 45 H 4.091556 8.459205 10.126797 5.636090 7.098838 46 H 2.465606 5.911750 8.070153 5.653784 4.792924 47 H 5.841942 9.911311 11.763669 3.486943 8.898242 48 H 4.859411 7.869903 10.069443 3.488263 7.212678 11 12 13 14 15 11 C 0.000000 12 C 2.543484 0.000000 13 C 2.520627 2.530543 0.000000 14 C 1.530744 3.901054 3.063835 0.000000 15 C 1.507283 2.884919 3.859970 2.489040 0.000000 16 C 3.168879 3.064422 1.393409 3.851161 4.491535 17 C 3.545329 3.662734 1.395431 3.581638 4.887227 18 C 3.670293 4.413502 5.877749 4.268729 2.216155 19 C 4.441878 4.372839 2.449430 4.864534 5.826482 20 C 4.719863 4.818190 2.436558 4.643560 6.142694 21 C 4.797764 2.528472 3.431016 6.004132 5.389085 22 C 3.914243 4.497858 6.158653 4.777221 2.434929 23 C 5.055938 5.075975 2.789382 5.168516 6.510567 24 C 4.938166 5.557623 7.015994 5.309501 3.584443 25 C 5.598116 3.472837 4.011046 6.514993 6.177965 26 C 6.158229 6.705736 8.314086 6.566261 4.720180 27 C 5.220393 5.803464 7.018170 5.359616 4.124603 28 C 7.352283 7.842593 9.418195 7.639332 5.970702 29 C 6.583492 7.084107 8.291823 6.625964 5.510281 30 C 7.534145 8.006839 9.407945 7.664539 6.299932 31 C 8.917996 9.344027 10.716262 8.976371 7.720223 32 H 1.095215 2.810895 2.639295 2.160507 2.117562 33 H 2.858799 1.092819 3.454786 4.184248 2.638349 34 H 2.720995 1.089965 2.898379 4.204281 3.024513 35 H 2.159020 4.166100 3.517136 1.090422 2.733187 36 H 2.170139 4.240037 2.695124 1.092389 3.442983 37 H 2.162603 4.697371 4.012202 1.092039 2.723577 38 H 3.226426 2.446614 2.690526 3.761431 3.748639 39 H 3.728955 3.918121 2.132566 3.568294 4.905978 40 H 5.161234 5.044243 3.425977 5.658847 6.476953 41 H 5.600278 5.738247 3.423516 5.337627 6.997398 42 H 4.941028 2.861602 3.750395 6.231530 5.522078 43 H 4.949354 5.355710 7.154949 5.826381 3.494632 44 H 6.457916 4.455863 4.798597 7.241989 7.036788 45 H 6.334133 6.880122 8.581833 6.860726 4.839683 46 H 4.573270 5.190713 6.164779 4.616403 3.722237 47 H 8.290594 8.752932 10.407066 8.608645 6.866750 48 H 7.054604 7.519209 8.542297 6.966297 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.372950 0.000000 18 C 6.629462 6.767189 0.000000 19 C 1.383777 2.789295 7.987117 0.000000 20 C 2.755631 1.391976 8.106143 2.427637 0.000000 21 C 3.397771 4.189786 6.857483 4.126412 4.809798 22 C 6.645621 7.245340 1.368255 8.000691 8.518377 23 C 2.362591 2.386380 8.615068 1.386770 1.385439 24 C 7.905211 7.745097 1.475055 9.253281 9.116390 25 C 4.530470 4.160592 7.376176 5.128489 4.793395 26 C 9.120716 9.106134 2.508340 10.482653 10.473095 27 C 8.091144 7.513345 2.483426 9.388825 8.886630 28 C 10.315637 10.099599 3.779014 11.669304 11.478319 29 C 9.414141 8.684441 3.762847 10.693652 10.045349 30 C 10.446841 9.911197 4.266825 11.764948 11.284784 31 C 11.800643 11.136777 5.705018 13.103463 12.499243 32 H 2.764647 3.838762 4.315537 3.982297 4.802710 33 H 4.122614 4.471479 3.646202 5.449166 5.723303 34 H 2.942603 4.212138 4.664192 4.231330 5.212357 35 H 4.562772 3.780238 4.064964 5.581098 4.942470 36 H 3.396658 2.952316 5.333771 4.172009 3.801076 37 H 4.582963 4.585489 4.292747 5.540142 5.537680 38 H 3.965354 2.860471 4.912216 5.016856 4.174317 39 H 3.354150 1.083667 6.547173 3.872917 2.149246 40 H 2.153699 3.871890 8.650992 1.082639 3.412793 41 H 3.838642 2.167541 8.870528 3.399848 1.083184 42 H 3.329557 4.695779 7.080661 3.992817 5.207108 43 H 7.560375 8.280131 2.212971 8.906671 9.541372 44 H 5.404984 4.680594 8.118738 5.875266 5.196948 45 H 9.245203 9.498410 2.735551 10.609944 10.839752 46 H 7.320474 6.546654 2.670882 8.573650 7.909370 47 H 11.252750 11.133710 4.655985 12.615134 12.510958 48 H 9.752827 8.767797 4.633083 10.977030 10.094305 21 22 23 24 25 21 C 0.000000 22 C 6.826590 0.000000 23 C 4.758489 8.821359 0.000000 24 C 7.918173 2.537369 9.766445 0.000000 25 C 2.090223 7.695621 5.220987 8.150127 0.000000 26 C 9.003881 3.025048 11.070263 1.401045 9.317306 27 C 8.077870 3.765994 9.710901 1.400627 7.960700 28 C 10.076942 4.406633 12.172517 2.421650 10.187580 29 C 9.256403 4.947682 10.945617 2.421371 8.959068 30 C 10.190473 5.204565 12.115861 2.791923 10.024317 31 C 11.451247 6.618625 13.393010 4.230132 11.141140 32 H 4.771414 4.231956 4.832253 5.696929 5.925374 33 H 3.247591 3.810660 6.103132 4.673790 3.887885 34 H 2.643975 4.429888 5.190901 5.952874 4.134107 35 H 6.319652 4.864727 5.707137 4.854931 6.508448 36 H 5.987676 5.799242 4.311054 6.371277 6.459602 37 H 6.876583 4.681464 5.934002 5.332578 7.535246 38 H 3.771872 5.618793 5.064321 5.613431 3.253621 39 H 4.686340 7.216093 3.373137 7.353934 4.248382 40 H 4.576253 8.516121 2.162665 9.981032 5.824576 41 H 5.648491 9.387176 2.140919 9.782759 5.310886 42 H 1.081176 6.848177 4.881997 8.255972 3.151130 43 H 7.545193 1.079839 9.791100 2.941922 8.480579 44 H 3.134350 8.546773 5.754806 8.764087 1.080414 45 H 9.152750 2.730125 11.315471 2.161478 9.688385 46 H 7.429884 4.027957 8.798816 2.145898 7.196320 47 H 10.953430 5.071794 13.167806 3.406357 11.126225 48 H 9.583037 5.889765 11.097455 3.406278 9.059633 26 27 28 29 30 26 C 0.000000 27 C 2.416276 0.000000 28 C 1.385760 2.791212 0.000000 29 C 2.790070 1.386822 2.427652 0.000000 30 C 2.407564 2.408259 1.400017 1.399015 0.000000 31 C 3.721891 3.723306 2.455639 2.455912 1.438209 32 H 6.806574 6.149133 8.075855 7.528037 8.390421 33 H 5.778173 4.944561 6.874133 6.187877 7.049494 34 H 6.986008 6.415956 8.216296 7.736365 8.546157 35 H 6.174401 4.652577 7.113687 5.835274 6.967740 36 H 7.647318 6.341743 8.703137 7.576135 8.671483 37 H 6.462640 5.535161 7.555658 6.775442 7.691342 38 H 6.953671 5.251071 7.813411 6.339186 7.545574 39 H 8.744856 6.943132 9.630392 8.022283 9.309004 40 H 11.152137 10.223439 12.387195 11.555085 12.571197 41 H 11.163827 9.423135 12.095625 10.503059 11.794922 42 H 9.271836 8.577803 10.424928 9.811347 10.669285 43 H 2.919005 4.303287 4.249669 5.301923 5.278683 44 H 9.937786 8.430542 10.707014 9.319508 10.423566 45 H 1.084650 3.403631 2.134439 3.874587 3.386502 46 H 3.393809 1.083647 3.874767 2.149637 3.395460 47 H 2.149740 3.875309 1.084137 3.408089 2.155997 48 H 3.874264 2.150766 3.407992 1.084225 2.154621 31 32 33 34 35 31 C 0.000000 32 H 9.799641 0.000000 33 H 8.374293 3.334580 0.000000 34 H 9.924304 2.566988 1.782949 0.000000 35 H 8.216344 3.061734 4.256534 4.694760 0.000000 36 H 9.955460 2.505426 4.743293 4.526594 1.777880 37 H 9.003965 2.489540 4.906019 4.832818 1.774885 38 H 8.724941 4.038427 2.560158 3.504404 3.444047 39 H 10.465873 4.291202 4.512874 4.671390 3.443518 40 H 13.936198 4.519211 6.127573 4.697582 6.468758 41 H 12.945451 5.776021 6.578508 6.220292 5.492817 42 H 11.976985 4.679504 3.639386 2.536340 6.705620 43 H 6.621134 5.168797 4.626437 5.191760 5.927294 44 H 11.451913 6.865369 4.777105 5.185815 7.122930 45 H 4.587911 6.828055 5.988770 6.993662 6.629980 46 H 4.602628 5.585999 4.436319 5.913398 3.811902 47 H 2.673031 8.952677 7.771918 9.058550 8.128524 48 H 2.673021 8.063621 6.670873 8.275043 6.064240 36 37 38 39 40 36 H 0.000000 37 H 1.774401 0.000000 38 H 3.955821 4.797218 0.000000 39 H 3.077671 4.621925 2.399815 0.000000 40 H 4.995435 6.212387 5.991706 4.955489 0.000000 41 H 4.453752 6.224570 4.735115 2.503661 4.296634 42 H 6.210347 6.993263 4.582436 5.349428 4.205357 43 H 6.844260 5.659326 6.596726 8.271024 9.355633 44 H 7.145115 8.296168 3.771409 4.610865 6.599781 45 H 7.948334 6.661824 7.477058 9.249220 11.191546 46 H 5.523412 4.944447 4.326303 5.919852 9.459950 47 H 9.684262 8.461478 8.849109 10.690559 13.295928 48 H 7.830476 7.199197 6.429035 8.000340 11.895107 41 42 43 44 45 41 H 0.000000 42 H 6.131681 0.000000 43 H 10.429138 7.498152 0.000000 44 H 5.515516 4.167283 9.334991 0.000000 45 H 11.601741 9.298587 2.271730 10.388175 0.000000 46 H 8.400443 7.997344 4.770842 7.634843 4.294275 47 H 13.149119 11.254632 4.707491 11.656005 2.462754 48 H 10.447726 10.228965 6.321545 9.305117 4.958745 46 47 48 46 H 0.000000 47 H 4.958883 0.000000 48 H 2.486585 4.300165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893708 0.0618542 0.0598895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4638120266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000022 0.000075 Rot= 1.000000 0.000009 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833826 A.U. after 6 cycles NFock= 6 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 0.000009083 -0.000003966 0.000011995 2 9 -0.000005198 -0.000005444 -0.000001338 3 9 -0.000002092 0.000001683 -0.000002253 4 8 -0.000015639 0.000008175 0.000006394 5 7 0.000003971 -0.000001717 0.000001738 6 7 -0.000003828 -0.000000681 -0.000008638 7 7 -0.000016085 -0.000008726 0.000001483 8 7 -0.000002065 0.000007804 0.000013446 9 7 0.000005883 0.000003286 -0.000004898 10 6 -0.000003038 0.000004619 -0.000001581 11 6 0.000001414 -0.000007019 0.000001270 12 6 0.000003721 -0.000000212 -0.000001084 13 6 0.000007665 0.000004778 0.000014090 14 6 0.000001852 0.000008639 0.000003545 15 6 0.000001890 -0.000003357 -0.000016832 16 6 0.000008698 0.000005072 -0.000007368 17 6 -0.000001592 0.000002014 0.000001803 18 6 0.000013654 0.000001787 0.000004725 19 6 -0.000006029 -0.000001615 -0.000003800 20 6 0.000006938 0.000005490 -0.000001818 21 6 -0.000006155 -0.000007734 0.000000826 22 6 -0.000008816 -0.000005534 -0.000007953 23 6 0.000000641 -0.000002392 0.000008853 24 6 -0.000007891 0.000002368 -0.000005456 25 6 0.000013592 0.000002184 -0.000006193 26 6 -0.000010761 -0.000003638 0.000001532 27 6 -0.000000388 -0.000006586 0.000014808 28 6 0.000015123 0.000005365 -0.000011372 29 6 0.000001869 0.000005676 -0.000007189 30 6 -0.000002857 -0.000003368 0.000006862 31 6 -0.000004342 0.000002569 0.000007125 32 1 0.000002164 -0.000002923 -0.000005416 33 1 -0.000002219 0.000001042 0.000001386 34 1 0.000002257 -0.000004976 -0.000000114 35 1 -0.000001007 0.000000391 -0.000003089 36 1 -0.000001241 0.000001818 -0.000002990 37 1 0.000001074 -0.000000544 -0.000002954 38 1 0.000004133 -0.000000561 0.000002818 39 1 -0.000001175 0.000001573 -0.000002988 40 1 0.000000856 -0.000001158 -0.000001865 41 1 0.000000033 0.000003026 0.000001237 42 1 0.000001783 -0.000007868 0.000001588 43 1 -0.000003083 -0.000004845 -0.000000714 44 1 -0.000000734 0.000001948 0.000005852 45 1 0.000001367 -0.000000034 -0.000005272 46 1 -0.000002303 0.000002258 -0.000000529 47 1 -0.000001949 -0.000000562 -0.000003594 48 1 0.000000828 0.000001895 0.000003919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016832 RMS 0.000005767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018983 RMS 0.000004016 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= -4.75D-08 DEPred=-5.99D-08 R= 7.94D-01 Trust test= 7.94D-01 RLast= 2.39D-03 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00292 0.00400 0.00501 0.00748 0.00826 Eigenvalues --- 0.00973 0.01080 0.01301 0.01456 0.01519 Eigenvalues --- 0.01593 0.01707 0.01730 0.01789 0.02003 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02241 0.02271 0.02276 Eigenvalues --- 0.02287 0.02398 0.02448 0.02495 0.02562 Eigenvalues --- 0.02717 0.02842 0.03962 0.04883 0.05087 Eigenvalues --- 0.05459 0.05643 0.05725 0.05835 0.06580 Eigenvalues --- 0.06770 0.07724 0.08364 0.09211 0.12483 Eigenvalues --- 0.14641 0.15862 0.15924 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16026 0.16071 0.16200 0.16840 Eigenvalues --- 0.17241 0.19139 0.20422 0.21951 0.22264 Eigenvalues --- 0.22569 0.23049 0.23258 0.23575 0.23985 Eigenvalues --- 0.24207 0.24555 0.24629 0.24898 0.24993 Eigenvalues --- 0.25003 0.25172 0.25780 0.25959 0.26544 Eigenvalues --- 0.28137 0.28868 0.29306 0.29656 0.30014 Eigenvalues --- 0.31613 0.32834 0.33194 0.34046 0.34377 Eigenvalues --- 0.34489 0.34570 0.34591 0.34874 0.35252 Eigenvalues --- 0.35362 0.35473 0.35482 0.35516 0.35581 Eigenvalues --- 0.35632 0.35722 0.35886 0.36068 0.36192 Eigenvalues --- 0.36823 0.39407 0.39847 0.41891 0.42493 Eigenvalues --- 0.42990 0.43723 0.45168 0.45692 0.46558 Eigenvalues --- 0.46670 0.47173 0.47355 0.47462 0.47635 Eigenvalues --- 0.48086 0.48559 0.49318 0.49959 0.52341 Eigenvalues --- 0.52828 0.53611 0.54961 0.56590 0.60816 Eigenvalues --- 0.62227 0.65617 1.29309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.39038022D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04470 0.06512 -0.05109 -0.06872 0.00259 RFO-DIIS coefs: 0.00330 0.00409 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021738 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 3.29843 0.00001 -0.00001 0.00003 0.00003 3.29846 R2 3.24271 -0.00001 -0.00000 -0.00003 -0.00003 3.24268 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00001 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00001 2.53154 R5 2.65810 -0.00001 0.00000 -0.00001 -0.00001 2.65809 R6 1.83933 -0.00000 0.00000 -0.00001 -0.00000 1.83933 R7 2.54903 -0.00000 -0.00000 -0.00001 -0.00001 2.54902 R8 2.74087 -0.00000 0.00000 0.00000 0.00001 2.74087 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44828 0.00000 0.00001 0.00000 0.00001 2.44829 R11 2.60856 0.00001 0.00000 0.00001 0.00001 2.60857 R12 2.49843 -0.00001 0.00000 -0.00001 -0.00000 2.49842 R13 2.49819 0.00001 0.00000 0.00001 0.00002 2.49821 R14 2.56109 0.00001 0.00000 0.00001 0.00002 2.56111 R15 2.18803 0.00001 0.00000 0.00000 0.00001 2.18804 R16 2.93996 0.00001 0.00000 0.00002 0.00002 2.93998 R17 2.92476 -0.00001 0.00001 -0.00004 -0.00003 2.92473 R18 2.89471 -0.00001 0.00002 -0.00006 -0.00004 2.89467 R19 2.89269 -0.00001 0.00000 -0.00003 -0.00003 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06966 -0.00000 -0.00001 0.00000 -0.00001 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00001 -0.00001 2.06512 R23 2.05974 -0.00000 -0.00001 0.00001 -0.00000 2.05974 R24 2.63316 -0.00000 0.00001 -0.00002 -0.00001 2.63315 R25 2.63698 0.00000 0.00001 -0.00000 0.00000 2.63699 R26 2.06060 -0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 -0.00000 2.06431 R28 2.06365 0.00000 -0.00000 0.00001 0.00000 2.06366 R29 2.61496 0.00000 -0.00001 0.00001 0.00001 2.61496 R30 2.63045 -0.00001 0.00000 -0.00001 -0.00001 2.63044 R31 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58563 -0.00000 0.00000 -0.00000 -0.00000 2.58563 R33 2.78745 -0.00001 0.00001 -0.00002 -0.00001 2.78744 R34 2.62062 -0.00001 0.00001 -0.00001 -0.00001 2.62061 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61810 0.00000 -0.00000 0.00001 0.00000 2.61810 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04312 R39 2.04060 -0.00000 0.00000 -0.00001 -0.00000 2.04060 R40 2.64759 -0.00000 0.00001 -0.00000 0.00000 2.64760 R41 2.64680 -0.00001 0.00001 -0.00003 -0.00002 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61871 0.00001 -0.00001 0.00003 0.00002 2.61873 R44 2.04969 -0.00000 -0.00000 -0.00001 -0.00001 2.04968 R45 2.62071 0.00001 -0.00001 0.00001 0.00001 2.62072 R46 2.04780 0.00000 -0.00001 0.00001 0.00000 2.04780 R47 2.64565 -0.00001 0.00001 -0.00003 -0.00001 2.64563 R48 2.04872 -0.00000 0.00000 -0.00001 -0.00001 2.04871 R49 2.64376 0.00000 0.00000 -0.00000 0.00000 2.64376 R50 2.04889 -0.00000 0.00000 -0.00001 -0.00001 2.04888 R51 2.71782 0.00000 -0.00001 0.00001 -0.00000 2.71782 A1 1.56040 -0.00000 0.00000 -0.00001 -0.00001 1.56039 A2 1.87654 0.00000 -0.00003 0.00003 0.00000 1.87654 A3 2.09738 -0.00001 0.00000 -0.00001 -0.00001 2.09738 A4 1.91283 -0.00000 0.00001 -0.00002 -0.00001 1.91282 A5 2.26433 0.00001 -0.00001 0.00003 0.00002 2.26434 A6 1.95099 -0.00000 -0.00000 -0.00001 -0.00002 1.95097 A7 1.79270 0.00001 -0.00001 0.00002 0.00001 1.79271 A8 1.79155 -0.00000 -0.00001 -0.00001 -0.00002 1.79153 A9 1.87147 0.00000 -0.00003 0.00005 0.00002 1.87149 A10 1.90139 -0.00000 -0.00002 0.00000 -0.00002 1.90136 A11 1.92983 -0.00000 0.00000 -0.00004 -0.00003 1.92980 A12 1.92128 0.00001 0.00000 0.00005 0.00005 1.92133 A13 1.91018 0.00000 0.00002 -0.00000 0.00001 1.91019 A14 1.92886 -0.00000 0.00003 -0.00005 -0.00002 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94811 0.00001 -0.00001 0.00004 0.00003 1.94814 A17 1.85781 0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92032 -0.00000 -0.00000 -0.00001 -0.00001 1.92030 A19 1.91299 -0.00000 0.00000 -0.00003 -0.00002 1.91297 A20 1.88254 -0.00000 0.00000 0.00001 0.00001 1.88255 A21 1.92804 -0.00002 -0.00001 -0.00005 -0.00006 1.92799 A22 1.89976 0.00000 0.00000 -0.00001 -0.00001 1.89975 A23 1.87803 0.00001 -0.00001 0.00004 0.00003 1.87807 A24 1.89256 0.00001 0.00000 0.00000 0.00000 1.89257 A25 1.95310 0.00000 0.00001 0.00001 0.00002 1.95313 A26 1.91176 -0.00000 -0.00000 0.00001 0.00001 1.91177 A27 2.13302 0.00002 0.00000 0.00002 0.00002 2.13304 A28 2.11487 -0.00001 0.00000 -0.00002 -0.00002 2.11485 A29 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 A30 1.91585 0.00000 0.00001 0.00001 0.00003 1.91588 A31 1.92917 -0.00000 -0.00000 -0.00001 -0.00001 1.92916 A32 1.91912 -0.00000 -0.00001 -0.00001 -0.00001 1.91911 A33 1.90370 -0.00000 -0.00000 -0.00000 -0.00000 1.90370 A34 1.89943 -0.00000 -0.00000 0.00000 -0.00000 1.89943 A35 1.89616 0.00000 -0.00000 0.00000 -0.00000 1.89616 A36 1.98869 0.00000 -0.00000 0.00001 0.00001 1.98870 A37 2.11434 -0.00000 0.00001 -0.00003 -0.00002 2.11432 A38 2.18016 0.00000 -0.00001 0.00002 0.00001 2.18017 A39 2.07455 0.00001 0.00001 -0.00000 0.00000 2.07456 A40 2.04850 -0.00001 -0.00001 -0.00000 -0.00001 2.04849 A41 2.16010 0.00000 0.00000 0.00001 0.00001 2.16010 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06190 0.00000 0.00001 0.00002 0.00002 2.06192 A44 2.09397 -0.00000 -0.00001 -0.00002 -0.00003 2.09394 A45 2.00325 -0.00000 0.00000 -0.00000 0.00000 2.00325 A46 2.07535 -0.00000 0.00001 -0.00002 -0.00001 2.07534 A47 2.20456 0.00001 -0.00002 0.00003 0.00001 2.20457 A48 2.04246 0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11508 0.00000 0.00000 0.00000 0.00000 2.11508 A50 2.12564 -0.00000 -0.00000 0.00000 -0.00000 2.12564 A51 2.06744 0.00000 -0.00000 0.00000 0.00000 2.06744 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A53 2.09060 -0.00000 0.00001 -0.00000 0.00000 2.09060 A54 1.92576 -0.00000 -0.00000 0.00002 0.00001 1.92578 A55 2.13938 -0.00000 0.00000 -0.00003 -0.00003 2.13935 A56 2.21802 0.00000 -0.00000 0.00002 0.00001 2.21804 A57 1.92142 0.00001 -0.00000 0.00002 0.00002 1.92144 A58 2.11050 -0.00001 -0.00000 -0.00003 -0.00003 2.11046 A59 2.25123 0.00000 0.00001 0.00001 0.00002 2.25124 A60 2.06691 0.00000 -0.00000 0.00001 0.00001 2.06692 A61 2.08249 -0.00000 -0.00000 -0.00000 -0.00001 2.08248 A62 2.13379 -0.00000 0.00001 -0.00001 -0.00000 2.13379 A63 2.11872 0.00001 -0.00002 0.00004 0.00002 2.11874 A64 2.08433 -0.00000 0.00001 -0.00002 -0.00001 2.08431 A65 2.08014 -0.00000 0.00000 -0.00001 -0.00001 2.08014 A66 2.00172 -0.00000 0.00001 -0.00001 0.00000 2.00172 A67 2.12457 0.00000 -0.00001 0.00001 -0.00000 2.12457 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10622 0.00000 -0.00000 0.00001 0.00001 2.10622 A70 2.09932 0.00000 0.00001 0.00000 0.00001 2.09933 A71 2.07756 -0.00000 -0.00000 -0.00001 -0.00001 2.07755 A72 2.10500 0.00000 0.00000 0.00001 0.00001 2.10502 A73 2.07587 -0.00000 0.00001 -0.00001 -0.00000 2.07587 A74 2.10231 -0.00000 -0.00001 0.00000 -0.00001 2.10230 A75 2.08724 -0.00000 -0.00001 -0.00000 -0.00001 2.08723 A76 2.10339 0.00000 -0.00001 0.00001 0.00000 2.10339 A77 2.09254 -0.00000 0.00001 -0.00001 0.00000 2.09254 A78 2.08816 -0.00000 -0.00001 0.00000 -0.00001 2.08815 A79 2.10338 0.00000 -0.00000 0.00001 0.00001 2.10339 A80 2.09164 -0.00000 0.00001 -0.00001 0.00000 2.09164 A81 2.09958 -0.00000 0.00001 -0.00000 0.00001 2.09959 A82 2.09100 -0.00000 -0.00001 -0.00000 -0.00001 2.09099 A83 2.09260 0.00000 -0.00001 0.00001 -0.00000 2.09260 A84 3.14114 0.00000 0.00009 -0.00003 0.00006 3.14119 A85 3.14140 0.00000 -0.00000 0.00015 0.00014 3.14155 D1 0.00631 0.00000 -0.00001 0.00003 0.00003 0.00634 D2 -3.13608 0.00000 -0.00001 0.00002 0.00001 -3.13607 D3 -0.00641 0.00000 -0.00001 0.00001 -0.00000 -0.00641 D4 3.12601 -0.00000 0.00001 -0.00002 -0.00001 3.12600 D5 -2.89211 -0.00000 -0.00017 0.00008 -0.00009 -2.89220 D6 -0.81326 0.00001 -0.00019 0.00016 -0.00003 -0.81329 D7 1.30973 -0.00000 -0.00017 0.00008 -0.00009 1.30964 D8 3.02851 0.00001 0.00000 0.00016 0.00016 3.02867 D9 0.01452 0.00001 -0.00001 0.00018 0.00017 0.01470 D10 -1.02118 0.00000 0.00007 0.00012 0.00019 -1.02099 D11 1.05495 0.00000 0.00007 0.00009 0.00016 1.05511 D12 3.12528 0.00000 0.00006 0.00011 0.00018 3.12546 D13 1.96387 0.00000 0.00009 0.00009 0.00018 1.96405 D14 -2.24318 -0.00000 0.00009 0.00006 0.00014 -2.24304 D15 -0.17285 0.00000 0.00008 0.00008 0.00016 -0.17269 D16 -0.02041 -0.00001 0.00001 -0.00021 -0.00020 -0.02061 D17 3.12749 -0.00000 0.00003 -0.00010 -0.00007 3.12742 D18 -3.01845 -0.00001 -0.00001 -0.00018 -0.00019 -3.01863 D19 0.12945 -0.00000 0.00001 -0.00007 -0.00006 0.12940 D20 -0.00426 -0.00000 0.00002 -0.00006 -0.00004 -0.00431 D21 3.13816 -0.00000 0.00002 -0.00005 -0.00003 3.13814 D22 -0.00091 0.00000 -0.00002 0.00007 0.00005 -0.00086 D23 -3.13456 0.00000 -0.00002 0.00007 0.00005 -3.13451 D24 -0.00437 -0.00000 0.00001 -0.00010 -0.00010 -0.00447 D25 3.13184 -0.00000 0.00001 -0.00007 -0.00006 3.13178 D26 0.01636 0.00001 -0.00000 0.00013 0.00013 0.01649 D27 -3.13189 0.00000 -0.00002 0.00002 -0.00000 -3.13190 D28 -0.00734 -0.00000 -0.00000 -0.00002 -0.00002 -0.00736 D29 3.13974 -0.00000 -0.00001 -0.00005 -0.00005 3.13969 D30 -0.91940 -0.00000 -0.00013 0.00001 -0.00012 -0.91952 D31 1.23174 -0.00000 -0.00014 0.00002 -0.00012 1.23163 D32 -3.00155 0.00000 -0.00014 0.00005 -0.00009 -3.00164 D33 -2.98539 0.00000 -0.00009 -0.00005 -0.00013 -2.98553 D34 -0.83425 -0.00000 -0.00009 -0.00004 -0.00013 -0.83438 D35 1.21564 0.00000 -0.00009 -0.00001 -0.00010 1.21554 D36 1.17453 -0.00000 -0.00013 -0.00001 -0.00015 1.17439 D37 -2.95751 -0.00000 -0.00014 -0.00000 -0.00014 -2.95765 D38 -0.90762 -0.00000 -0.00014 0.00002 -0.00012 -0.90773 D39 1.29186 -0.00000 0.00008 -0.00006 0.00002 1.29188 D40 -0.78864 -0.00000 0.00008 -0.00002 0.00006 -0.78858 D41 -2.89922 -0.00000 0.00008 -0.00004 0.00004 -2.89919 D42 -2.94383 -0.00000 0.00004 0.00002 0.00006 -2.94377 D43 1.25886 0.00000 0.00004 0.00006 0.00010 1.25896 D44 -0.85173 -0.00000 0.00003 0.00005 0.00008 -0.85165 D45 -0.83172 0.00000 0.00007 0.00001 0.00009 -0.83164 D46 -2.91222 0.00001 0.00008 0.00006 0.00013 -2.91209 D47 1.26038 0.00000 0.00007 0.00004 0.00011 1.26048 D48 -3.03938 0.00000 0.00005 0.00001 0.00005 -3.03933 D49 0.10450 0.00000 0.00004 0.00006 0.00009 0.10459 D50 1.18601 0.00000 0.00007 -0.00002 0.00004 1.18605 D51 -1.95329 0.00000 0.00006 0.00003 0.00008 -1.95321 D52 -0.93268 -0.00001 0.00004 -0.00005 -0.00001 -0.93269 D53 2.21121 -0.00001 0.00003 -0.00000 0.00003 2.21124 D54 1.10822 0.00000 -0.00001 -0.00002 -0.00004 1.10818 D55 -0.99247 0.00000 -0.00002 -0.00003 -0.00005 -0.99252 D56 -3.08588 0.00000 -0.00001 -0.00002 -0.00003 -3.08591 D57 -1.05877 -0.00000 -0.00001 -0.00006 -0.00007 -1.05884 D58 3.12373 -0.00000 -0.00001 -0.00006 -0.00008 3.12365 D59 1.03032 -0.00000 -0.00000 -0.00006 -0.00006 1.03025 D60 -3.12611 0.00000 -0.00001 -0.00004 -0.00006 -3.12616 D61 1.05639 0.00000 -0.00002 -0.00005 -0.00006 1.05633 D62 -1.03702 0.00000 -0.00001 -0.00004 -0.00005 -1.03707 D63 1.86224 0.00000 -0.00004 0.00003 -0.00001 1.86223 D64 -1.28024 0.00000 -0.00004 0.00001 -0.00003 -1.28027 D65 -2.25867 0.00000 -0.00004 0.00004 0.00000 -2.25866 D66 0.88204 0.00000 -0.00005 0.00003 -0.00002 0.88202 D67 -0.17268 -0.00000 -0.00003 0.00000 -0.00003 -0.17272 D68 2.96802 -0.00000 -0.00004 -0.00001 -0.00005 2.96797 D69 0.00820 -0.00000 0.00001 -0.00005 -0.00004 0.00817 D70 3.14129 0.00000 -0.00000 0.00003 0.00003 3.14132 D71 -3.13558 -0.00000 0.00002 -0.00009 -0.00007 -3.13566 D72 -0.00250 -0.00000 0.00000 -0.00002 -0.00001 -0.00251 D73 3.13952 0.00000 0.00000 -0.00001 -0.00001 3.13951 D74 0.00697 0.00000 -0.00000 0.00001 0.00001 0.00697 D75 0.00009 0.00000 -0.00000 0.00004 0.00003 0.00012 D76 -3.13246 0.00000 -0.00001 0.00006 0.00005 -3.13241 D77 3.13625 0.00000 -0.00001 0.00007 0.00005 3.13631 D78 -0.00348 0.00000 -0.00001 0.00006 0.00005 -0.00343 D79 0.00305 -0.00000 -0.00000 -0.00001 -0.00001 0.00304 D80 -3.13668 -0.00000 0.00000 -0.00002 -0.00002 -3.13670 D81 0.00157 -0.00000 0.00000 -0.00003 -0.00003 0.00154 D82 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13396 -0.00000 0.00001 -0.00005 -0.00005 3.13391 D84 -0.00751 -0.00000 0.00001 -0.00002 -0.00001 -0.00752 D85 0.00560 -0.00000 0.00002 -0.00004 -0.00002 0.00558 D86 -3.12587 -0.00000 -0.00000 -0.00001 -0.00001 -3.12589 D87 3.13857 -0.00000 0.00001 -0.00004 -0.00003 3.13854 D88 0.00710 -0.00000 -0.00001 -0.00001 -0.00002 0.00708 D89 -2.95320 -0.00000 -0.00006 -0.00009 -0.00016 -2.95335 D90 0.18859 -0.00000 -0.00006 -0.00013 -0.00019 0.18840 D91 0.19734 -0.00000 -0.00005 -0.00010 -0.00015 0.19718 D92 -2.94406 -0.00000 -0.00005 -0.00014 -0.00019 -2.94425 D93 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D94 -0.00121 0.00000 -0.00000 0.00001 0.00001 -0.00120 D95 -0.00267 0.00000 -0.00000 0.00001 0.00000 -0.00267 D96 3.13851 0.00000 -0.00001 0.00002 0.00002 3.13852 D97 3.14018 0.00000 0.00000 0.00002 0.00002 3.14021 D98 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D99 -0.00153 -0.00000 -0.00000 -0.00001 -0.00001 -0.00154 D100 3.14048 -0.00000 -0.00000 -0.00002 -0.00003 3.14045 D101 -3.13292 -0.00000 -0.00000 -0.00003 -0.00003 -3.13295 D102 0.02248 -0.00000 -0.00001 -0.00004 -0.00005 0.02243 D103 0.00848 0.00000 -0.00001 0.00001 0.00000 0.00848 D104 -3.11931 -0.00000 -0.00001 0.00000 -0.00001 -3.11932 D105 3.13458 0.00000 0.00000 0.00003 0.00003 3.13461 D106 -0.00445 0.00000 0.00001 0.00003 0.00004 -0.00441 D107 -0.00682 -0.00000 0.00001 -0.00001 -0.00001 -0.00683 D108 3.13733 0.00000 0.00001 -0.00001 0.00000 3.13733 D109 -0.00449 -0.00000 0.00000 -0.00001 -0.00000 -0.00449 D110 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D111 3.12347 0.00000 0.00001 -0.00000 0.00001 3.12348 D112 -0.01129 0.00000 0.00001 0.00001 0.00002 -0.01128 D113 0.00121 0.00000 -0.00000 0.00001 0.00001 0.00122 D114 -3.13881 -0.00000 0.00000 -0.00001 -0.00000 -3.13881 D115 3.14020 0.00000 -0.00001 0.00001 0.00000 3.14020 D116 0.00019 -0.00000 -0.00000 -0.00001 -0.00001 0.00018 D117 -0.00124 0.00000 -0.00000 0.00001 0.00001 -0.00124 D118 -3.13955 0.00000 -0.00000 0.00001 0.00001 -3.13954 D119 3.13357 0.00000 0.00000 -0.00000 0.00000 3.13357 D120 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00473 D121 0.00287 -0.00000 0.00000 -0.00001 -0.00001 0.00286 D122 3.14118 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D123 -3.14029 0.00000 -0.00000 0.00001 0.00001 -3.14028 D124 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000796 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-1.139141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751533 -1.559827 2.612161 2 9 0 -3.552134 -0.910894 1.745726 3 9 0 -6.942980 -0.983166 -1.477758 4 8 0 -0.784938 0.298150 -1.230164 5 7 0 -2.193065 2.003737 0.778892 6 7 0 1.566578 -1.041462 0.239878 7 7 0 -1.986000 2.739932 -0.332244 8 7 0 -3.816392 3.468818 0.763240 9 7 0 8.688826 0.796427 -1.724912 10 6 0 -1.505361 -0.183475 -0.122211 11 6 0 -0.868963 -1.543332 0.285471 12 6 0 -1.379025 0.831845 1.039059 13 6 0 -2.976841 -0.398750 -0.489346 14 6 0 -0.780933 -2.493042 -0.911791 15 6 0 0.495726 -1.356539 0.897547 16 6 0 -3.933969 -0.757146 0.457773 17 6 0 -3.423502 -0.245703 -1.802473 18 6 0 2.664899 -0.936453 1.069431 19 6 0 -5.270573 -0.959307 0.162026 20 6 0 -4.756521 -0.440003 -2.153031 21 6 0 -3.293796 2.440999 1.409885 22 6 0 2.410181 -1.179376 2.391636 23 6 0 -5.655511 -0.793435 -1.159879 24 6 0 3.969177 -0.574437 0.483280 25 6 0 -2.983034 3.607467 -0.296513 26 6 0 5.154117 -0.669118 1.224823 27 6 0 4.027107 -0.126082 -0.842372 28 6 0 6.370267 -0.315381 0.662497 29 6 0 5.239126 0.228631 -1.415500 30 6 0 6.414264 0.135958 -0.662034 31 6 0 7.674243 0.501890 -1.251089 32 1 0 -1.523689 -1.975300 1.049817 33 1 0 -0.333146 1.138821 1.117485 34 1 0 -1.706365 0.407112 1.987992 35 1 0 -0.117168 -2.072760 -1.667965 36 1 0 -1.769022 -2.648664 -1.350853 37 1 0 -0.384615 -3.459309 -0.592712 38 1 0 -1.019351 1.235576 -1.347031 39 1 0 -2.698053 0.024261 -2.560880 40 1 0 -5.980083 -1.232924 0.932631 41 1 0 -5.100784 -0.322174 -3.173269 42 1 0 -3.660880 1.988946 2.320839 43 1 0 3.088666 -1.148112 3.231118 44 1 0 -3.105427 4.364082 -1.057989 45 1 0 5.132552 -1.033720 2.246120 46 1 0 3.108709 -0.058177 -1.413535 47 1 0 7.285854 -0.391728 1.238010 48 1 0 5.281893 0.577957 -2.441012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.733012 4.679092 0.000000 4 O 4.536108 4.239702 6.294803 0.000000 5 N 4.972979 3.358111 6.047789 2.988002 0.000000 6 N 2.561391 5.337213 8.681374 3.079807 4.868130 7 N 5.886555 4.483220 6.304388 2.865503 1.348882 8 N 7.040718 4.496330 5.883688 4.818350 2.186755 9 N 9.346805 12.837499 15.734720 9.499751 11.231304 10 C 3.803249 2.864892 5.660805 1.406602 2.463498 11 C 2.835447 3.119572 6.349524 2.386475 3.818168 12 C 3.568476 2.873834 6.370732 2.405648 1.450406 13 C 4.986804 2.364064 4.129014 2.416385 2.827486 14 C 3.954438 4.152727 6.369526 2.809293 5.007349 15 C 1.745469 4.159709 7.817661 2.984167 4.305244 16 C 5.219158 1.352131 3.584901 3.725476 3.279685 17 C 6.216657 3.612304 3.610543 2.754148 3.638324 18 C 2.535662 6.253761 9.939904 4.325940 5.685855 19 C 6.529130 2.337409 2.342308 4.862130 4.316388 20 C 7.368834 4.107626 2.351940 4.143673 4.597755 21 C 5.815218 3.378566 5.777537 4.225639 1.341998 22 C 1.715951 6.003206 10.123849 5.050674 5.824347 23 C 7.474346 3.588945 1.339635 4.991891 4.855053 24 C 3.982005 7.633943 11.094498 5.128246 6.686373 25 C 7.007731 4.991011 6.176603 4.081042 2.086264 26 C 4.701151 8.725171 12.399287 6.498842 7.830970 27 C 4.971801 8.047303 11.021848 4.846250 6.771645 28 C 6.076184 9.999103 13.500710 7.426678 8.872571 29 C 6.289605 9.411595 12.242387 6.027316 7.950083 30 C 6.757408 10.306420 13.428842 7.223406 8.924739 31 C 8.191416 11.705059 14.694216 8.461661 10.185291 32 H 2.791088 2.394126 6.061491 3.303428 4.044032 33 H 3.270059 3.867544 7.411344 2.534225 2.078948 34 H 3.209314 2.280942 6.431674 3.349243 2.061070 35 H 4.397410 4.980182 6.914847 2.501760 5.187898 36 H 4.821228 3.973429 5.436896 3.109132 5.134244 37 H 3.894877 4.689977 7.065885 3.832115 5.915797 38 H 5.159991 4.537342 6.326870 0.973332 2.547004 39 H 6.416333 4.488967 4.495271 2.346450 3.915025 40 H 6.945670 2.580652 2.607590 5.831929 4.984086 41 H 8.321814 5.190512 2.589470 4.773571 5.429942 42 H 5.669925 2.958319 5.833949 4.872315 2.128920 43 H 2.452511 6.809030 11.083079 6.082723 6.621499 44 H 7.964850 5.990470 6.595156 4.684668 3.126942 45 H 4.427652 8.699957 12.636783 6.991074 8.064959 46 H 4.900761 7.421246 10.094364 3.914216 6.096477 47 H 6.778650 10.862288 14.497755 8.467910 9.787694 48 H 7.115395 9.888655 12.361735 6.192810 8.262907 6 7 8 9 10 6 N 0.000000 7 N 5.219872 0.000000 8 N 7.042222 2.254261 0.000000 9 N 7.613452 10.939316 13.027396 0.000000 10 C 3.209993 2.970090 4.411817 10.365824 0.000000 11 C 2.487129 4.469417 5.834144 10.043278 1.555769 12 C 3.581137 2.426867 3.601452 10.440422 1.547703 13 C 4.646236 3.295113 4.151132 11.791644 1.531792 14 C 2.990692 5.401117 6.896630 10.057739 2.546041 15 C 1.295579 4.944938 6.472748 8.867888 2.533838 16 C 5.512198 4.080228 4.238620 12.903978 2.561956 17 C 5.450260 3.625190 4.531546 12.157325 2.550768 18 C 1.380396 6.091909 7.842658 6.862865 4.402051 19 C 6.838088 4.971628 4.699403 14.195350 3.854806 20 C 6.787441 4.593804 4.966624 13.508865 3.841885 21 C 6.092593 2.198796 1.321994 12.494591 3.526143 22 C 2.315329 6.488982 7.938991 7.763450 4.758436 23 C 7.360666 5.160908 5.024693 14.443231 4.321175 24 C 2.459641 6.863982 8.777321 5.387993 5.521778 25 C 6.526808 1.322108 1.355281 12.090268 4.072486 26 C 3.738876 8.063953 9.889671 4.831452 6.811681 27 C 2.839611 6.680698 8.776205 4.833376 5.579438 28 C 4.876600 8.952745 10.867305 3.508783 7.915723 29 C 4.223863 7.725446 9.861446 3.509781 6.879718 30 C 5.069499 8.800788 10.853832 2.596067 7.944426 31 C 6.473677 9.958584 12.037229 1.157860 9.274116 32 H 3.328334 4.935304 5.914138 10.939701 2.141173 33 H 3.022048 2.719778 4.205636 9.465328 2.158564 34 H 3.983268 3.302081 3.914878 11.045236 2.200490 35 H 2.745622 5.332793 7.092538 9.261804 2.808172 36 H 4.029858 5.488316 6.788571 11.017039 2.766990 37 H 3.216574 6.408031 7.849499 10.085659 3.494070 38 H 3.793443 2.056037 4.155003 9.725448 1.936517 39 H 5.212206 3.584509 4.915834 11.443606 2.722642 40 H 7.580809 5.773750 5.178477 15.045189 4.715631 41 H 7.524671 5.210547 5.614035 13.910512 4.717548 42 H 6.390625 3.226151 2.154140 13.050113 3.915887 43 H 3.357922 7.318925 8.665234 7.726918 5.768919 44 H 7.261680 2.101830 2.150313 12.340071 4.910822 45 H 4.091605 8.459444 10.126962 5.636100 7.098858 46 H 2.465521 5.912247 8.070629 5.653761 4.793001 47 H 5.841963 9.911622 11.763889 3.486969 8.898260 48 H 4.859347 7.870407 10.069910 3.488226 7.212727 11 12 13 14 15 11 C 0.000000 12 C 2.543525 0.000000 13 C 2.520627 2.530494 0.000000 14 C 1.530730 3.901077 3.063744 0.000000 15 C 1.507284 2.885089 3.859994 2.489017 0.000000 16 C 3.168918 3.064396 1.393404 3.851061 4.491644 17 C 3.545282 3.662690 1.395433 3.581482 4.887168 18 C 3.670296 4.413743 5.877767 4.268720 2.216152 19 C 4.441902 4.372820 2.449431 4.864390 5.826576 20 C 4.719824 4.818144 2.436557 4.643377 6.142652 21 C 4.797813 2.528485 3.430993 6.004116 5.389272 22 C 3.914227 4.498061 6.158688 4.777192 2.434918 23 C 5.055930 5.075942 2.789384 5.168337 6.510591 24 C 4.938165 5.557858 7.015984 5.309502 3.584433 25 C 5.598100 3.472848 4.010859 6.514907 6.178098 26 C 6.158256 6.705918 8.314082 6.566326 4.720197 27 C 5.220357 5.803764 7.018139 5.359531 4.124560 28 C 7.352309 7.842796 9.418180 7.639388 5.970719 29 C 6.583457 7.084395 8.291772 6.625884 5.510244 30 C 7.534134 8.007080 9.407900 7.664521 6.299915 31 C 8.917977 9.344266 10.716203 8.976344 7.720201 32 H 1.095211 2.810890 2.639353 2.160474 2.117567 33 H 2.858896 1.092816 3.454729 4.184363 2.638602 34 H 2.721039 1.089965 2.898401 4.204290 3.024688 35 H 2.159028 4.166172 3.516985 1.090422 2.733215 36 H 2.170121 4.240014 2.695021 1.092388 3.442960 37 H 2.162583 4.697396 4.012149 1.092040 2.723512 38 H 3.226455 2.446588 2.690430 3.761498 3.748687 39 H 3.728892 3.918110 2.132584 3.568145 4.905869 40 H 5.161272 5.044238 3.425979 5.658706 6.477084 41 H 5.600216 5.738201 3.423513 5.337420 6.997312 42 H 4.941104 2.861591 3.750485 6.231549 5.522264 43 H 4.949329 5.355895 7.154982 5.826348 3.494615 44 H 6.457878 4.455869 4.798380 7.241877 7.036898 45 H 6.334195 6.880259 8.581854 6.860855 4.839733 46 H 4.573202 5.191061 6.164741 4.616236 3.722167 47 H 8.290631 8.753105 10.407051 8.608729 6.866776 48 H 7.054545 7.519520 8.542228 6.966162 6.147816 16 17 18 19 20 16 C 0.000000 17 C 2.372944 0.000000 18 C 6.629580 6.767097 0.000000 19 C 1.383780 2.789293 7.987216 0.000000 20 C 2.755625 1.391971 8.106060 2.427635 0.000000 21 C 3.397715 4.189802 6.857779 4.126364 4.809793 22 C 6.645776 7.245285 1.368254 8.000848 8.518350 23 C 2.362588 2.386378 8.615074 1.386767 1.385441 24 C 7.905298 7.744961 1.475048 9.253340 9.116250 25 C 4.530239 4.160390 7.376459 5.128208 4.793113 26 C 9.120823 9.106006 2.508350 10.482743 10.472972 27 C 8.091190 7.513167 2.483405 9.388820 8.886423 28 C 10.315733 10.099447 3.779031 11.669373 11.478159 29 C 9.414169 8.684231 3.762837 10.693622 10.045098 30 C 10.446890 9.910999 4.266822 11.764952 11.284558 31 C 11.800677 11.136555 5.705013 13.103444 12.498983 32 H 2.764754 3.838795 4.315537 3.982405 4.802768 33 H 4.122600 4.471393 3.646553 5.449149 5.723216 34 H 2.942666 4.212167 4.664426 4.231410 5.212402 35 H 4.562628 3.779957 4.065025 5.580881 4.942144 36 H 3.396464 2.952201 5.333770 4.171761 3.800899 37 H 4.582915 4.585370 4.292675 5.540056 5.537542 38 H 3.965256 2.860342 4.912301 5.016737 4.174164 39 H 3.354154 1.083669 6.547014 3.872916 2.149226 40 H 2.153704 3.871887 8.651146 1.082638 3.412791 41 H 3.838636 2.167534 8.870382 3.399847 1.083183 42 H 3.329656 4.695924 7.080923 3.992966 5.207276 43 H 7.560535 8.280079 2.212978 8.906843 9.541355 44 H 5.404719 4.680336 8.119006 5.874926 5.196581 45 H 9.245349 9.498323 2.735574 10.610089 10.839686 46 H 7.320496 6.546466 2.670853 8.573610 7.909140 47 H 11.252854 11.133560 4.656003 12.615219 12.510807 48 H 9.752823 8.767557 4.633066 10.976954 10.094005 21 22 23 24 25 21 C 0.000000 22 C 6.826880 0.000000 23 C 4.758460 8.821428 0.000000 24 C 7.918474 2.537370 9.766398 0.000000 25 C 2.090219 7.695893 5.220677 8.150437 0.000000 26 C 9.004127 3.025063 11.070244 1.401048 9.317556 27 C 8.078255 3.765991 9.710781 1.400618 7.961120 28 C 10.077219 4.406665 12.172465 2.421665 10.187868 29 C 9.256788 4.947696 10.945459 2.421374 8.959496 30 C 10.190804 5.204584 12.115737 2.791927 10.024678 31 C 11.451586 6.618645 13.392853 4.230134 11.141516 32 H 4.771438 4.231939 4.832340 5.696925 5.925333 33 H 3.247555 3.810950 6.103078 4.674126 3.887866 34 H 2.644020 4.430104 5.190969 5.953098 4.134140 35 H 6.319663 4.864770 5.706844 4.855001 6.508383 36 H 5.987594 5.799204 4.310817 6.371293 6.459461 37 H 6.876580 4.681379 5.933877 5.332518 7.535173 38 H 3.771834 5.618836 5.064177 5.613519 3.253537 39 H 4.686418 7.215969 3.373127 7.353727 4.248287 40 H 4.576201 8.516343 2.162660 9.981147 5.824301 41 H 5.648507 9.387095 2.140922 9.782544 5.310619 42 H 1.081175 6.848434 4.882170 8.256229 3.151129 43 H 7.545490 1.079838 9.791183 2.941941 8.480875 44 H 3.134348 8.547033 5.754415 8.764388 1.080414 45 H 9.152939 2.730146 11.315514 2.161479 9.688567 46 H 7.430320 4.027947 8.798664 2.145888 7.196806 47 H 10.953670 5.071827 13.167770 3.406369 11.126472 48 H 9.583464 5.889774 11.097244 3.406276 9.060123 26 27 28 29 30 26 C 0.000000 27 C 2.416264 0.000000 28 C 1.385771 2.791211 0.000000 29 C 2.790069 1.386826 2.427653 0.000000 30 C 2.407560 2.408257 1.400009 1.399017 0.000000 31 C 3.721886 3.723305 2.455625 2.455911 1.438207 32 H 6.806602 6.149091 8.075883 7.527999 8.390408 33 H 5.778427 4.944980 6.874406 6.188269 7.049820 34 H 6.986194 6.416227 8.216503 7.736631 8.546390 35 H 6.174534 4.652545 7.113806 5.835239 6.967778 36 H 7.647389 6.341694 8.703207 7.576090 8.671491 37 H 6.462674 5.534982 7.555678 6.775275 7.691262 38 H 6.953704 5.251241 7.813458 6.339334 7.545661 39 H 8.744650 6.942886 9.630158 8.022000 9.308728 40 H 11.152294 10.223483 12.387333 11.555108 12.571262 41 H 11.163627 9.422841 12.095377 10.502708 11.794597 42 H 9.272040 8.578135 10.425159 9.811679 10.669565 43 H 2.919032 4.303317 4.249725 5.301977 5.278738 44 H 9.938028 8.430962 10.707298 9.319943 10.423930 45 H 1.084642 3.403615 2.134435 3.874578 3.386488 46 H 3.393799 1.083649 3.874767 2.149637 3.395458 47 H 2.149749 3.875304 1.084133 3.408087 2.155989 48 H 3.874257 2.150770 3.407987 1.084220 2.154620 31 32 33 34 35 31 C 0.000000 32 H 9.799622 0.000000 33 H 8.374611 3.334624 0.000000 34 H 9.924537 2.566988 1.782950 0.000000 35 H 8.216367 3.061722 4.256715 4.694820 0.000000 36 H 9.955461 2.505359 4.743361 4.526542 1.777877 37 H 9.003875 2.489513 4.906141 4.832832 1.774885 38 H 8.725026 4.038436 2.560093 3.504387 3.444128 39 H 10.465573 4.291213 4.512804 4.671430 3.443220 40 H 13.936242 4.519325 6.127580 4.697677 6.468555 41 H 12.945083 5.776061 6.578407 6.220334 5.492442 42 H 11.977272 4.679564 3.639311 2.536359 6.705662 43 H 6.621194 5.168765 4.626695 5.191956 5.927340 44 H 11.452297 6.865311 4.777085 5.185845 7.122829 45 H 4.587894 6.828122 5.988957 6.993812 6.630175 46 H 4.602626 5.585927 4.436804 5.913698 3.811766 47 H 2.673016 8.952718 7.772147 9.058732 8.128671 48 H 2.673021 8.063558 6.671292 8.275326 6.064137 36 37 38 39 40 36 H 0.000000 37 H 1.774402 0.000000 38 H 3.955926 4.797274 0.000000 39 H 3.077628 4.621790 2.399741 0.000000 40 H 4.995164 6.212304 5.991596 4.955488 0.000000 41 H 4.453583 6.224399 4.734958 2.503628 4.296632 42 H 6.210304 6.993294 4.582414 5.349598 4.205504 43 H 6.844213 5.659239 6.596759 8.270902 9.355878 44 H 7.144953 8.296068 3.771314 4.610714 6.599446 45 H 7.948457 6.661950 7.477055 9.249052 11.191764 46 H 5.523297 4.944165 4.326557 5.919602 9.459951 47 H 9.684356 8.461542 8.849123 10.690324 13.296088 48 H 7.830385 7.198962 6.429225 8.000031 11.895078 41 42 43 44 45 41 H 0.000000 42 H 6.131869 0.000000 43 H 10.429067 7.498407 0.000000 44 H 5.515147 4.167287 9.335283 0.000000 45 H 11.601605 9.298739 2.271734 10.388345 0.000000 46 H 8.400127 7.997725 4.770866 7.635331 4.294264 47 H 13.148879 11.254826 4.707546 11.656246 2.462753 48 H 10.447317 10.229336 6.321600 9.305624 4.958731 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486585 4.300157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893659 0.0618529 0.0598893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4618021311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000005 -0.000019 -0.000026 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2328 1769. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833827 A.U. after 5 cycles NFock= 5 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 0.000002012 -0.000002032 0.000003358 2 9 -0.000001806 -0.000001839 0.000002524 3 9 0.000000311 0.000002293 -0.000000777 4 8 -0.000003056 -0.000002237 0.000003734 5 7 -0.000013346 -0.000008404 -0.000002224 6 7 -0.000008737 0.000001463 0.000004057 7 7 -0.000000561 0.000011450 0.000009926 8 7 0.000002620 -0.000010338 0.000004230 9 7 -0.000002381 0.000005240 0.000002957 10 6 0.000003201 0.000001961 -0.000004732 11 6 0.000002054 0.000000173 -0.000000073 12 6 0.000002764 -0.000002740 -0.000002359 13 6 -0.000001734 -0.000003168 0.000007687 14 6 0.000000522 0.000002817 -0.000001837 15 6 0.000000646 0.000000079 -0.000015032 16 6 0.000005774 -0.000001005 -0.000007765 17 6 -0.000003158 0.000003179 -0.000001021 18 6 0.000009482 0.000000262 0.000003958 19 6 -0.000005537 -0.000000096 -0.000004822 20 6 0.000004069 0.000002464 -0.000000645 21 6 0.000005315 0.000008981 0.000015574 22 6 -0.000002767 -0.000003440 -0.000005980 23 6 -0.000002220 -0.000001533 0.000005462 24 6 -0.000000215 -0.000002916 -0.000001676 25 6 0.000004757 -0.000000621 -0.000005798 26 6 -0.000004112 0.000000172 -0.000003942 27 6 0.000001302 -0.000000644 0.000003131 28 6 0.000000779 0.000001216 -0.000005078 29 6 0.000000090 0.000002643 -0.000000151 30 6 -0.000001829 0.000002564 0.000004312 31 6 0.000005072 -0.000002353 -0.000005954 32 1 0.000000334 -0.000002157 -0.000001966 33 1 0.000000584 0.000000191 0.000003157 34 1 -0.000000443 -0.000003320 0.000000144 35 1 -0.000000348 0.000001608 -0.000002518 36 1 -0.000000643 0.000000662 -0.000003783 37 1 0.000000811 -0.000000134 -0.000004447 38 1 0.000002184 0.000001551 0.000002471 39 1 -0.000000517 0.000002732 0.000000292 40 1 0.000000925 -0.000001429 -0.000001020 41 1 -0.000000616 0.000003280 0.000000952 42 1 -0.000000259 -0.000006014 0.000003099 43 1 0.000000141 -0.000004432 -0.000001589 44 1 -0.000001145 0.000001374 0.000005542 45 1 0.000000509 -0.000002030 -0.000000550 46 1 -0.000001327 0.000001956 -0.000000281 47 1 -0.000000169 -0.000000701 -0.000001655 48 1 0.000000670 0.000003271 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015574 RMS 0.000004095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008604 RMS 0.000002029 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= -8.53D-09 DEPred=-1.14D-08 R= 7.49D-01 Trust test= 7.49D-01 RLast= 9.12D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00281 0.00400 0.00491 0.00747 0.00785 Eigenvalues --- 0.00966 0.01066 0.01302 0.01464 0.01534 Eigenvalues --- 0.01645 0.01683 0.01716 0.01804 0.02004 Eigenvalues --- 0.02087 0.02102 0.02149 0.02154 0.02169 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02280 Eigenvalues --- 0.02291 0.02398 0.02469 0.02498 0.02572 Eigenvalues --- 0.02788 0.03553 0.04084 0.04883 0.05088 Eigenvalues --- 0.05469 0.05644 0.05725 0.05831 0.06547 Eigenvalues --- 0.07202 0.07909 0.08383 0.09236 0.12459 Eigenvalues --- 0.14592 0.15626 0.15891 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16003 Eigenvalues --- 0.16007 0.16034 0.16062 0.16163 0.16945 Eigenvalues --- 0.17443 0.19220 0.20400 0.21960 0.22261 Eigenvalues --- 0.22618 0.22754 0.23473 0.23979 0.24134 Eigenvalues --- 0.24312 0.24499 0.24636 0.24972 0.24993 Eigenvalues --- 0.25020 0.25231 0.25640 0.25980 0.27118 Eigenvalues --- 0.28202 0.28679 0.29296 0.29692 0.30967 Eigenvalues --- 0.31637 0.32493 0.33147 0.33976 0.34404 Eigenvalues --- 0.34503 0.34570 0.34598 0.34875 0.35208 Eigenvalues --- 0.35357 0.35460 0.35480 0.35523 0.35569 Eigenvalues --- 0.35622 0.35708 0.35900 0.36057 0.36255 Eigenvalues --- 0.36728 0.39556 0.39903 0.41893 0.42516 Eigenvalues --- 0.43000 0.43706 0.44937 0.45637 0.46217 Eigenvalues --- 0.46667 0.46919 0.47219 0.47478 0.47610 Eigenvalues --- 0.48045 0.48259 0.49312 0.49889 0.52418 Eigenvalues --- 0.52834 0.53639 0.54930 0.56601 0.61399 Eigenvalues --- 0.62282 0.66027 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.24643954D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07521 0.04678 -0.10926 -0.03269 0.00681 RFO-DIIS coefs: 0.01083 0.00231 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011861 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29846 0.00000 -0.00000 0.00003 0.00002 3.29848 R2 3.24268 -0.00000 -0.00001 0.00000 -0.00001 3.24267 R3 2.55516 0.00000 -0.00001 0.00001 0.00000 2.55516 R4 2.53154 -0.00000 0.00001 -0.00001 -0.00000 2.53154 R5 2.65809 -0.00000 0.00001 -0.00002 -0.00001 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54902 0.00000 -0.00001 0.00001 -0.00000 2.54902 R8 2.74087 0.00000 0.00001 -0.00001 0.00000 2.74087 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44829 -0.00001 0.00001 -0.00001 -0.00000 2.44829 R11 2.60857 0.00001 0.00000 0.00001 0.00001 2.60858 R12 2.49842 -0.00001 0.00000 -0.00001 -0.00001 2.49841 R13 2.49821 -0.00000 0.00001 -0.00001 0.00000 2.49821 R14 2.56111 0.00000 0.00000 0.00001 0.00001 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00001 0.00002 0.00000 2.93998 R17 2.92473 0.00000 0.00000 -0.00001 -0.00000 2.92473 R18 2.89467 0.00000 -0.00001 0.00000 -0.00000 2.89466 R19 2.89266 0.00000 -0.00001 0.00000 -0.00001 2.89265 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00001 2.84835 R21 2.06965 0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05973 R24 2.63315 -0.00000 -0.00000 -0.00000 -0.00001 2.63315 R25 2.63699 0.00000 0.00000 0.00000 0.00001 2.63699 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61496 0.00000 0.00000 0.00001 0.00001 2.61497 R30 2.63044 -0.00000 0.00000 -0.00001 -0.00001 2.63044 R31 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58563 -0.00000 0.00000 -0.00001 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00001 2.78743 R34 2.62061 -0.00001 -0.00000 -0.00001 -0.00001 2.62060 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61810 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04312 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64760 -0.00000 0.00001 -0.00001 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00001 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00001 0.00000 0.00001 2.61874 R44 2.04968 0.00000 -0.00001 0.00000 -0.00000 2.04967 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00001 -0.00001 2.64562 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64376 -0.00000 0.00000 -0.00000 0.00000 2.64376 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71782 0.00000 -0.00000 0.00001 0.00000 2.71782 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87654 0.00000 -0.00001 0.00002 0.00001 1.87655 A3 2.09738 -0.00000 0.00001 -0.00001 0.00000 2.09738 A4 1.91282 0.00000 -0.00000 0.00001 0.00000 1.91282 A5 2.26434 -0.00000 0.00000 0.00001 0.00001 2.26436 A6 1.95097 0.00000 -0.00001 0.00002 0.00000 1.95098 A7 1.79271 0.00000 -0.00001 0.00002 0.00001 1.79273 A8 1.79153 0.00001 -0.00003 0.00004 0.00001 1.79154 A9 1.87149 -0.00000 -0.00001 -0.00000 -0.00001 1.87148 A10 1.90136 0.00000 0.00001 -0.00001 -0.00000 1.90136 A11 1.92980 0.00000 0.00001 -0.00001 -0.00000 1.92979 A12 1.92133 -0.00000 -0.00000 0.00000 -0.00000 1.92133 A13 1.91019 0.00000 -0.00001 0.00001 0.00001 1.91020 A14 1.92884 0.00000 -0.00000 0.00001 0.00001 1.92885 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.94000 A16 1.94814 -0.00000 0.00000 -0.00001 -0.00001 1.94813 A17 1.85781 0.00000 -0.00001 0.00001 0.00000 1.85782 A18 1.92030 0.00000 -0.00000 -0.00000 -0.00000 1.92030 A19 1.91297 -0.00000 -0.00001 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00001 -0.00000 0.00001 1.88256 A21 1.92799 0.00001 0.00001 0.00001 0.00001 1.92800 A22 1.89975 -0.00000 -0.00000 -0.00001 -0.00001 1.89974 A23 1.87807 -0.00000 -0.00000 0.00001 0.00001 1.87807 A24 1.89257 -0.00000 0.00000 0.00000 0.00000 1.89257 A25 1.95313 -0.00000 0.00000 -0.00001 -0.00000 1.95312 A26 1.91177 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13304 0.00001 -0.00001 0.00004 0.00003 2.13307 A28 2.11485 -0.00000 0.00001 -0.00003 -0.00002 2.11483 A29 2.03529 -0.00000 0.00000 -0.00001 -0.00001 2.03528 A30 1.91588 0.00000 0.00002 -0.00001 0.00001 1.91588 A31 1.92916 0.00000 -0.00000 0.00001 0.00000 1.92916 A32 1.91911 0.00000 -0.00001 0.00000 -0.00000 1.91910 A33 1.90370 -0.00000 -0.00000 0.00000 -0.00000 1.90370 A34 1.89943 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89616 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98870 -0.00000 0.00001 -0.00001 -0.00000 1.98869 A37 2.11432 -0.00000 -0.00001 0.00000 -0.00001 2.11431 A38 2.18017 0.00000 0.00000 0.00001 0.00001 2.18018 A39 2.07456 0.00000 -0.00001 0.00001 0.00001 2.07457 A40 2.04849 -0.00000 0.00000 -0.00002 -0.00002 2.04848 A41 2.16010 0.00000 0.00000 0.00001 0.00001 2.16011 A42 2.12729 0.00000 -0.00000 0.00001 0.00001 2.12729 A43 2.06192 -0.00000 0.00002 -0.00001 0.00001 2.06192 A44 2.09394 -0.00000 -0.00002 0.00001 -0.00001 2.09393 A45 2.00325 -0.00000 0.00000 -0.00001 -0.00001 2.00324 A46 2.07534 -0.00000 0.00000 -0.00001 -0.00001 2.07533 A47 2.20457 0.00000 -0.00000 0.00002 0.00001 2.20458 A48 2.04246 0.00000 -0.00000 0.00001 0.00000 2.04246 A49 2.11508 -0.00000 0.00000 -0.00000 0.00000 2.11508 A50 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A51 2.06744 0.00000 -0.00000 0.00001 0.00000 2.06744 A52 2.12514 -0.00000 -0.00000 0.00000 0.00000 2.12514 A53 2.09060 -0.00000 0.00001 -0.00001 -0.00000 2.09060 A54 1.92578 -0.00000 0.00002 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0.00002 -0.00004 -0.00001 3.14019 D98 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D99 -0.00154 -0.00000 0.00000 -0.00002 -0.00001 -0.00155 D100 3.14045 0.00000 -0.00002 0.00001 -0.00000 3.14045 D101 -3.13295 0.00000 -0.00002 0.00001 -0.00001 -3.13295 D102 0.02243 -0.00000 -0.00002 0.00000 -0.00002 0.02241 D103 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00848 D104 -3.11932 -0.00000 -0.00000 -0.00002 -0.00002 -3.11934 D105 3.13461 -0.00000 0.00002 -0.00001 0.00000 3.13461 D106 -0.00441 -0.00000 0.00002 -0.00001 0.00001 -0.00441 D107 -0.00683 0.00000 -0.00000 0.00001 0.00001 -0.00682 D108 3.13733 0.00000 -0.00000 0.00001 0.00001 3.13735 D109 -0.00449 0.00000 -0.00000 0.00000 0.00000 -0.00449 D110 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D111 3.12348 0.00000 0.00000 0.00001 0.00001 3.12350 D112 -0.01128 0.00000 0.00000 0.00001 0.00001 -0.01126 D113 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D114 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D116 0.00018 -0.00000 -0.00000 -0.00000 -0.00001 0.00017 D117 -0.00124 0.00000 0.00000 0.00001 0.00001 -0.00123 D118 -3.13954 0.00000 0.00001 0.00000 0.00001 -3.13953 D119 3.13357 0.00000 -0.00000 0.00001 0.00001 3.13358 D120 -0.00473 0.00000 0.00000 0.00001 0.00001 -0.00472 D121 0.00286 -0.00000 -0.00000 -0.00001 -0.00001 0.00285 D122 3.14116 -0.00000 -0.00001 -0.00000 -0.00001 3.14115 D123 -3.14028 -0.00000 0.00000 -0.00001 -0.00000 -3.14029 D124 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000630 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-4.152895D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751494 -1.559876 2.612133 2 9 0 -3.552219 -0.910859 1.745731 3 9 0 -6.943020 -0.983097 -1.477792 4 8 0 -0.784974 0.298088 -1.230193 5 7 0 -2.193006 2.003707 0.778908 6 7 0 1.566558 -1.041482 0.239857 7 7 0 -1.985952 2.739908 -0.332225 8 7 0 -3.816203 3.468925 0.763389 9 7 0 8.688773 0.796654 -1.724835 10 6 0 -1.505379 -0.183526 -0.122232 11 6 0 -0.868978 -1.543392 0.285424 12 6 0 -1.378994 0.831785 1.039038 13 6 0 -2.976867 -0.398777 -0.489343 14 6 0 -0.780932 -2.493074 -0.911855 15 6 0 0.495705 -1.356594 0.897503 16 6 0 -3.934017 -0.757129 0.457765 17 6 0 -3.423516 -0.245752 -1.802480 18 6 0 2.664876 -0.936473 1.069426 19 6 0 -5.270628 -0.959258 0.162009 20 6 0 -4.756533 -0.440025 -2.153047 21 6 0 -3.293613 2.441098 1.410028 22 6 0 2.410137 -1.179422 2.391620 23 6 0 -5.655548 -0.793409 -1.159899 24 6 0 3.969149 -0.574436 0.483288 25 6 0 -2.982928 3.607500 -0.296447 26 6 0 5.154071 -0.668938 1.224880 27 6 0 4.027098 -0.126235 -0.842411 28 6 0 6.370221 -0.315185 0.662550 29 6 0 5.239110 0.228496 -1.415545 30 6 0 6.414230 0.135990 -0.662031 31 6 0 7.674209 0.501926 -1.251089 32 1 0 -1.523704 -1.975384 1.049755 33 1 0 -0.333108 1.138743 1.117442 34 1 0 -1.706314 0.407048 1.987976 35 1 0 -0.117200 -2.072758 -1.668039 36 1 0 -1.769022 -2.648735 -1.350900 37 1 0 -0.384566 -3.459330 -0.592798 38 1 0 -1.019347 1.235526 -1.347042 39 1 0 -2.698058 0.024166 -2.560894 40 1 0 -5.980154 -1.232832 0.932614 41 1 0 -5.100781 -0.322214 -3.173292 42 1 0 -3.660645 1.989068 2.321015 43 1 0 3.088607 -1.148181 3.231115 44 1 0 -3.105331 4.364114 -1.057924 45 1 0 5.132501 -1.033401 2.246226 46 1 0 3.108711 -0.058458 -1.413609 47 1 0 7.285793 -0.391395 1.238102 48 1 0 5.281892 0.577700 -2.441096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437772 0.000000 3 F 8.733024 4.679087 0.000000 4 O 4.536104 4.239732 6.294782 0.000000 5 N 4.972919 3.358110 6.047837 2.988006 0.000000 6 N 2.561398 5.337284 8.681397 3.079805 4.868067 7 N 5.886510 4.483213 6.304412 2.865515 1.348881 8 N 7.040636 4.496354 5.883909 4.818395 2.186749 9 N 9.346814 12.837536 15.734723 9.499743 11.231155 10 C 3.803231 2.864935 5.660812 1.406597 2.463509 11 C 2.835451 3.119676 6.349555 2.386462 3.818179 12 C 3.568424 2.873871 6.370763 2.405639 1.450409 13 C 4.986780 2.364067 4.129023 2.416377 2.827513 14 C 3.954451 4.152854 6.369587 2.809260 5.007362 15 C 1.745482 4.159791 7.817683 2.984159 4.305213 16 C 5.219168 1.352132 3.584905 3.725474 3.279706 17 C 6.216626 3.612303 3.610541 2.754121 3.638377 18 C 2.535667 6.253824 9.939927 4.325951 5.685779 19 C 6.529150 2.337402 2.342309 4.862123 4.316420 20 C 7.368811 4.107619 2.351940 4.143640 4.597810 21 C 5.815131 3.378637 5.777784 4.225699 1.341998 22 C 1.715945 6.003248 10.123855 5.050673 5.824267 23 C 7.474349 3.588938 1.339634 4.991874 4.855104 24 C 3.982007 7.633998 11.094516 5.128255 6.686283 25 C 7.007676 4.991008 6.176689 4.081065 2.086269 26 C 4.701162 8.725211 12.399305 6.498829 7.830803 27 C 4.971799 8.047370 11.021860 4.846283 6.771634 28 C 6.076201 9.999146 13.500724 7.426667 8.872410 29 C 6.289608 9.411656 12.242391 6.027336 7.950054 30 C 6.757418 10.306470 13.428848 7.223408 8.924640 31 C 8.191428 11.705109 14.694218 8.461663 10.185193 32 H 2.791093 2.394258 6.061527 3.303416 4.044068 33 H 3.270016 3.867595 7.411369 2.534220 2.078940 34 H 3.209234 2.280993 6.431730 3.349231 2.061076 35 H 4.397449 4.980280 6.914866 2.501708 5.187879 36 H 4.821229 3.973553 5.436975 3.109130 5.134302 37 H 3.894887 4.690144 7.065994 3.832074 5.915810 38 H 5.159963 4.537362 6.326870 0.973331 2.547007 39 H 6.416293 4.488974 4.495263 2.346421 3.915092 40 H 6.945706 2.580639 2.607592 5.831925 4.984105 41 H 8.321783 5.190505 2.589466 4.773531 5.430004 42 H 5.669809 2.958426 5.834268 4.872369 2.128913 43 H 2.452494 6.809057 11.083077 6.082728 6.621416 44 H 7.964803 5.990454 6.595211 4.684687 3.126949 45 H 4.427672 8.699992 12.636813 6.991055 8.064744 46 H 4.900748 7.421321 10.094373 3.914274 6.096545 47 H 6.778670 10.862321 14.497769 8.467888 9.787492 48 H 7.115396 9.888723 12.361736 6.192845 8.262931 6 7 8 9 10 6 N 0.000000 7 N 5.219820 0.000000 8 N 7.042157 2.254253 0.000000 9 N 7.613456 10.939166 13.027153 0.000000 10 C 3.209984 2.970104 4.411874 10.365801 0.000000 11 C 2.487132 4.469427 5.834202 10.043285 1.555771 12 C 3.581075 2.426869 3.601455 10.440314 1.547701 13 C 4.646236 3.295139 4.151259 11.791635 1.531790 14 C 2.990697 5.401124 6.896720 10.057761 2.546044 15 C 1.295577 4.944915 6.472726 8.867891 2.533828 16 C 5.512229 4.080234 4.238729 12.903985 2.561972 17 C 5.450245 3.625245 4.531746 12.157310 2.550756 18 C 1.380404 6.091848 7.842549 6.862869 4.402045 19 C 6.838124 4.971638 4.699555 14.195362 3.854822 20 C 6.787431 4.593853 4.966862 13.508849 3.841875 21 C 6.092531 2.198798 1.321995 12.494365 3.526224 22 C 2.315327 6.488920 7.938865 7.763463 4.758416 23 C 7.360685 5.160941 5.024910 14.443234 4.321182 24 C 2.459641 6.863904 8.777183 5.388000 5.521768 25 C 6.526751 1.322103 1.355287 12.090069 4.072516 26 C 3.738892 8.063792 9.889424 4.831449 6.811653 27 C 2.839584 6.680706 8.776169 4.833385 5.579448 28 C 4.876612 8.952586 10.867055 3.508772 7.915699 29 C 4.223841 7.725432 9.861381 3.509792 6.879721 30 C 5.069494 8.800695 10.853665 2.596069 7.944412 31 C 6.473671 9.958493 12.037058 1.157861 9.274103 32 H 3.328337 4.935334 5.914225 10.939709 2.141177 33 H 3.021964 2.719772 4.205598 9.465195 2.158566 34 H 3.983196 3.302085 3.914886 11.045116 2.200484 35 H 2.745659 5.332765 7.092582 9.261853 2.808159 36 H 4.029872 5.488372 6.788736 11.017079 2.767017 37 H 3.216549 6.408033 7.849593 10.085652 3.494073 38 H 3.793405 2.056051 4.155045 9.725376 1.936517 39 H 5.212175 3.584594 4.916043 11.443586 2.722627 40 H 7.580857 5.773745 5.178595 15.045208 4.715650 41 H 7.524649 5.210605 5.614297 13.910488 4.717533 42 H 6.390549 3.226150 2.154153 13.049862 3.915966 43 H 3.357922 7.318864 8.665088 7.726945 5.768899 44 H 7.261629 2.101831 2.150322 12.339872 4.910845 45 H 4.091641 8.459234 10.126650 5.636089 7.098826 46 H 2.465466 5.912346 8.070699 5.653775 4.793028 47 H 5.841982 9.911419 11.763576 3.486949 8.898225 48 H 4.859317 7.870453 10.069917 3.488239 7.212742 11 12 13 14 15 11 C 0.000000 12 C 2.543524 0.000000 13 C 2.520635 2.530500 0.000000 14 C 1.530726 3.901070 3.063776 0.000000 15 C 1.507281 2.885053 3.859988 2.489009 0.000000 16 C 3.168970 3.064420 1.393401 3.851144 4.491678 17 C 3.545261 3.662701 1.395436 3.581468 4.887144 18 C 3.670304 4.413677 5.877766 4.268732 2.216159 19 C 4.441955 4.372851 2.449436 4.864478 5.826614 20 C 4.719814 4.818161 2.436560 4.643379 6.142635 21 C 4.797891 2.528496 3.431156 6.004229 5.389256 22 C 3.914222 4.497994 6.158666 4.777191 2.434918 23 C 5.055956 5.075973 2.789394 5.168391 6.510607 24 C 4.938168 5.557783 7.015982 5.309507 3.584433 25 C 5.598129 3.472855 4.010923 6.514946 6.178077 26 C 6.158277 6.705792 8.314066 6.566382 4.720214 27 C 5.220336 5.803747 7.018152 5.359468 4.124538 28 C 7.352327 7.842679 9.418168 7.639433 5.970734 29 C 6.583435 7.084365 8.291779 6.625825 5.510226 30 C 7.534130 8.007004 9.407896 7.664513 6.299912 31 C 8.917972 9.344194 10.716199 8.976330 7.720198 32 H 1.095210 2.810917 2.639354 2.160468 2.117568 33 H 2.858891 1.092816 3.454734 4.184338 2.638562 34 H 2.721035 1.089965 2.898408 4.204290 3.024641 35 H 2.159031 4.166144 3.516991 1.090422 2.733231 36 H 2.170119 4.240040 2.695084 1.092389 3.442955 37 H 2.162579 4.697387 4.012195 1.092042 2.723486 38 H 3.226444 2.446575 2.690442 3.761473 3.748660 39 H 3.728847 3.918123 2.132590 3.568081 4.905827 40 H 5.161339 5.044269 3.425981 5.658815 6.477137 41 H 5.600191 5.738217 3.423515 5.337398 6.997283 42 H 4.941185 2.861591 3.750663 6.231676 5.522236 43 H 4.949320 5.355831 7.154955 5.826343 3.494613 44 H 6.457901 4.455876 4.798429 7.241905 7.036878 45 H 6.334239 6.880100 8.581837 6.860963 4.839770 46 H 4.573155 5.191098 6.164766 4.616106 3.722122 47 H 8.290656 8.752961 10.407031 8.608799 6.866797 48 H 7.054512 7.519527 8.542244 6.966065 6.147790 16 17 18 19 20 16 C 0.000000 17 C 2.372936 0.000000 18 C 6.629606 6.767086 0.000000 19 C 1.383784 2.789289 7.987249 0.000000 20 C 2.755618 1.391967 8.106053 2.427629 0.000000 21 C 3.397879 4.190018 6.857667 4.126567 4.810043 22 C 6.645782 7.245255 1.368252 8.000862 8.518325 23 C 2.362589 2.386380 8.615092 1.386763 1.385443 24 C 7.905319 7.744951 1.475045 9.253367 9.116241 25 C 4.530275 4.160506 7.376381 5.128258 4.793235 26 C 9.120833 9.105987 2.508353 10.482764 10.472959 27 C 8.091219 7.513166 2.483396 9.388849 8.886417 28 C 10.315743 10.099429 3.779038 11.669393 11.478145 29 C 9.414192 8.684222 3.762834 10.693644 10.045084 30 C 10.446905 9.910984 4.266823 11.764970 11.284541 31 C 11.800691 11.136541 5.705015 13.103461 12.498965 32 H 2.764816 3.838770 4.315544 3.982467 4.802754 33 H 4.122626 4.471397 3.646469 5.449180 5.723224 34 H 2.942705 4.212183 4.664341 4.231463 5.212431 35 H 4.562676 3.779913 4.065072 5.580930 4.942110 36 H 3.396563 2.952219 5.333786 4.171866 3.800929 37 H 4.583031 4.585371 4.292655 5.540190 5.537570 38 H 3.965262 2.860356 4.912270 5.016742 4.174167 39 H 3.354150 1.083669 6.546993 3.872911 2.149216 40 H 2.153707 3.871882 8.651190 1.082637 3.412785 41 H 3.838628 2.167531 8.870366 3.399839 1.083183 42 H 3.329869 4.696154 7.080783 3.993241 5.207561 43 H 7.560532 8.280048 2.212976 8.906846 9.541326 44 H 5.404735 4.680435 8.118936 5.874950 5.196683 45 H 9.245359 9.498307 2.735585 10.610115 10.839681 46 H 7.320532 6.546471 2.670836 8.573642 7.909135 47 H 11.252858 11.133537 4.656010 12.615234 12.510790 48 H 9.752853 8.767556 4.633062 10.976979 10.093994 21 22 23 24 25 21 C 0.000000 22 C 6.826746 0.000000 23 C 4.758708 8.821427 0.000000 24 C 7.918334 2.537373 9.766413 0.000000 25 C 2.090234 7.695809 5.220771 8.150335 0.000000 26 C 9.003887 3.025071 11.070255 1.401046 9.317356 27 C 8.078211 3.765996 9.710796 1.400614 7.961113 28 C 10.076979 4.406683 12.172475 2.421671 10.187665 29 C 9.256719 4.947710 10.945466 2.421377 8.959462 30 C 10.190642 5.204600 12.115742 2.791932 10.024551 31 C 11.451422 6.618664 13.392857 4.230140 11.141387 32 H 4.771550 4.231933 4.832367 5.696927 5.925385 33 H 3.247511 3.810881 6.103103 4.674029 3.887852 34 H 2.644031 4.430009 5.191018 5.953006 4.134153 35 H 6.319731 4.864804 5.706859 4.855042 6.508379 36 H 5.987779 5.799199 4.310893 6.371309 6.459560 37 H 6.876694 4.681356 5.933970 5.332486 7.535211 38 H 3.771887 5.618802 5.064184 5.613481 3.253562 39 H 4.686627 7.215933 3.373124 7.353708 4.248430 40 H 4.576373 8.516369 2.162654 9.981183 5.824326 41 H 5.648767 9.387062 2.140921 9.782526 5.310762 42 H 1.081175 6.848263 4.882477 8.256062 3.151147 43 H 7.545331 1.079837 9.791176 2.941953 8.480786 44 H 3.134363 8.546961 5.754481 8.764296 1.080414 45 H 9.152637 2.730151 11.315533 2.161478 9.688309 46 H 7.430374 4.027945 8.798680 2.145881 7.196899 47 H 10.953374 5.071845 13.167776 3.406372 11.126213 48 H 9.583460 5.889788 11.097252 3.406278 9.060158 26 27 28 29 30 26 C 0.000000 27 C 2.416255 0.000000 28 C 1.385776 2.791206 0.000000 29 C 2.790066 1.386828 2.427649 0.000000 30 C 2.407560 2.408257 1.400004 1.399017 0.000000 31 C 3.721887 3.723308 2.455620 2.455914 1.438208 32 H 6.806626 6.149068 8.075904 7.527977 8.390406 33 H 5.778269 4.944956 6.874260 6.188230 7.049724 34 H 6.986054 6.416190 8.216373 7.736585 8.546300 35 H 6.174626 4.652507 7.113884 5.835202 6.967798 36 H 7.647448 6.341654 8.703259 7.576052 8.671497 37 H 6.462719 5.534853 7.555705 6.775153 7.691212 38 H 6.953622 5.251252 7.813378 6.339328 7.545614 39 H 8.744623 6.942876 9.630131 8.021983 9.308705 40 H 11.152326 10.223520 12.387363 11.555138 12.571290 41 H 11.163607 9.422822 12.095355 10.502680 11.794569 42 H 9.271771 8.578063 10.424891 9.811582 10.669376 43 H 2.919039 4.303341 4.249752 5.302013 5.278773 44 H 9.937834 8.430968 10.707098 9.319921 10.423809 45 H 1.084640 3.403607 2.134435 3.874573 3.386483 46 H 3.393790 1.083649 3.874764 2.149639 3.395459 47 H 2.149753 3.875298 1.084131 3.408081 2.155983 48 H 3.874252 2.150773 3.407979 1.084218 2.154616 31 32 33 34 35 31 C 0.000000 32 H 9.799619 0.000000 33 H 8.374521 3.334649 0.000000 34 H 9.924452 2.567019 1.782947 0.000000 35 H 8.216380 3.061721 4.256673 4.694802 0.000000 36 H 9.955463 2.505339 4.743369 4.526570 1.777876 37 H 9.003818 2.489520 4.906103 4.832835 1.774883 38 H 8.724980 4.038434 2.560073 3.504375 3.444074 39 H 10.465551 4.291165 4.512807 4.671443 3.443125 40 H 13.936268 4.519409 6.127615 4.697734 6.468624 41 H 12.945054 5.776034 6.578411 6.220363 5.492382 42 H 11.977079 4.679690 3.639251 2.536358 6.705743 43 H 6.621234 5.168753 4.626636 5.191859 5.927373 44 H 11.452174 6.865354 4.777076 5.185858 7.122814 45 H 4.587888 6.828172 5.988759 6.993638 6.630317 46 H 4.602631 5.585878 4.436849 5.913707 3.811646 47 H 2.673006 8.952749 7.771970 9.058576 8.128773 48 H 2.673020 8.063523 6.671296 8.275313 6.064053 36 37 38 39 40 36 H 0.000000 37 H 1.774402 0.000000 38 H 3.955946 4.797239 0.000000 39 H 3.077596 4.621731 2.399770 0.000000 40 H 4.995282 6.212470 5.991597 4.955482 0.000000 41 H 4.453586 6.224398 4.734959 2.503614 4.296625 42 H 6.210508 6.993429 4.582459 5.349809 4.205760 43 H 6.844201 5.659209 6.596731 8.270868 9.355891 44 H 7.145040 8.296094 3.771337 4.610850 6.599444 45 H 7.948562 6.662073 7.476953 9.249027 11.191803 46 H 5.523201 4.943950 4.326625 5.919599 9.459989 47 H 9.684430 8.461608 8.849022 10.690292 13.296115 48 H 7.830313 7.198789 6.429253 8.000022 11.895109 41 42 43 44 45 41 H 0.000000 42 H 6.132163 0.000000 43 H 10.429032 7.498201 0.000000 44 H 5.515276 4.167307 9.335208 0.000000 45 H 11.601595 9.298404 2.271713 10.388091 0.000000 46 H 8.400107 7.997747 4.770886 7.635441 4.294256 47 H 13.148855 11.254501 4.707567 11.655987 2.462753 48 H 10.447289 10.229302 6.321640 9.305676 4.958724 46 47 48 46 H 0.000000 47 H 4.958874 0.000000 48 H 2.486592 4.300147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893597 0.0618532 0.0598897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4573031893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000013 0.000010 0.000005 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2764 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1345 233. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833827 A.U. after 5 cycles NFock= 5 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 -0.000000657 -0.000004776 -0.000002158 2 9 0.000001536 -0.000001620 0.000001339 3 9 0.000000094 0.000001571 -0.000000480 4 8 -0.000000157 -0.000000421 0.000000193 5 7 -0.000006519 -0.000000947 0.000003106 6 7 -0.000006186 -0.000001332 0.000005617 7 7 -0.000000927 0.000000198 0.000001843 8 7 0.000003847 -0.000005581 0.000005717 9 7 -0.000003830 -0.000003109 0.000000783 10 6 0.000003244 0.000001627 -0.000002307 11 6 0.000001736 0.000002673 -0.000000218 12 6 0.000002854 -0.000000466 -0.000000597 13 6 -0.000003586 -0.000002777 0.000002799 14 6 -0.000000239 0.000000238 -0.000003369 15 6 0.000002210 0.000002154 -0.000007861 16 6 0.000003601 -0.000000883 -0.000002952 17 6 -0.000001828 0.000002364 -0.000001612 18 6 0.000003646 -0.000000219 0.000000924 19 6 -0.000003731 -0.000000177 -0.000004462 20 6 0.000000921 0.000001555 -0.000000681 21 6 0.000000324 0.000001739 0.000003896 22 6 0.000000197 -0.000001761 -0.000002905 23 6 -0.000000784 0.000000382 0.000003036 24 6 0.000001869 -0.000003182 -0.000000362 25 6 0.000002073 0.000000125 0.000005823 26 6 0.000000294 0.000001820 -0.000004408 27 6 0.000001136 0.000002440 -0.000002319 28 6 -0.000004330 -0.000001720 -0.000001526 29 6 -0.000000268 0.000000502 0.000002227 30 6 -0.000000357 -0.000002533 -0.000001928 31 6 0.000004723 0.000012973 -0.000000663 32 1 -0.000000519 -0.000002201 -0.000000420 33 1 0.000001085 -0.000001386 0.000002890 34 1 -0.000001672 -0.000003014 0.000000925 35 1 -0.000000158 0.000002076 -0.000001966 36 1 -0.000000654 0.000000989 -0.000003669 37 1 0.000000192 0.000000361 -0.000004647 38 1 0.000001118 0.000002357 0.000002367 39 1 -0.000000172 0.000003251 0.000001279 40 1 0.000001047 -0.000001628 -0.000000222 41 1 -0.000000495 0.000003504 0.000000516 42 1 -0.000001251 -0.000004017 0.000002768 43 1 0.000001211 -0.000003929 -0.000001656 44 1 -0.000001187 0.000001057 0.000006056 45 1 0.000000398 -0.000002607 0.000000625 46 1 -0.000000337 0.000001972 -0.000000377 47 1 0.000000535 -0.000001156 -0.000000611 48 1 -0.000000045 0.000003507 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012973 RMS 0.000002749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008530 RMS 0.000001279 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= -3.62D-09 DEPred=-4.15D-09 R= 8.72D-01 Trust test= 8.72D-01 RLast= 5.71D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00241 0.00385 0.00470 0.00646 0.00756 Eigenvalues --- 0.00924 0.01035 0.01302 0.01350 0.01511 Eigenvalues --- 0.01611 0.01715 0.01797 0.01994 0.02081 Eigenvalues --- 0.02093 0.02143 0.02153 0.02163 0.02181 Eigenvalues --- 0.02184 0.02190 0.02201 0.02207 0.02213 Eigenvalues --- 0.02234 0.02236 0.02272 0.02279 0.02289 Eigenvalues --- 0.02341 0.02422 0.02495 0.02532 0.02630 Eigenvalues --- 0.02812 0.03948 0.04778 0.04888 0.05185 Eigenvalues --- 0.05539 0.05653 0.05727 0.05827 0.06891 Eigenvalues --- 0.07194 0.07899 0.08388 0.09235 0.12450 Eigenvalues --- 0.14629 0.15648 0.15941 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16051 0.16143 0.16150 0.16960 Eigenvalues --- 0.17438 0.19225 0.20353 0.21957 0.22175 Eigenvalues --- 0.22614 0.22696 0.23446 0.23999 0.24119 Eigenvalues --- 0.24269 0.24427 0.24614 0.24952 0.24987 Eigenvalues --- 0.25047 0.25148 0.25837 0.25991 0.26979 Eigenvalues --- 0.28280 0.28867 0.29319 0.30080 0.31302 Eigenvalues --- 0.31538 0.32902 0.33390 0.33989 0.34480 Eigenvalues --- 0.34552 0.34576 0.34638 0.34868 0.35224 Eigenvalues --- 0.35448 0.35480 0.35508 0.35530 0.35617 Eigenvalues --- 0.35698 0.35771 0.35927 0.36134 0.36205 Eigenvalues --- 0.36843 0.39539 0.39895 0.41895 0.42628 Eigenvalues --- 0.42986 0.43761 0.44596 0.45900 0.46082 Eigenvalues --- 0.46663 0.46804 0.47245 0.47478 0.47599 Eigenvalues --- 0.48006 0.48840 0.49370 0.50302 0.52692 Eigenvalues --- 0.53136 0.53571 0.55057 0.56627 0.61015 Eigenvalues --- 0.62634 0.66054 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.87886867D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40679564D-03 Quartic linear search produced a step of -0.07819. Iteration 1 RMS(Cart)= 0.00022520 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 3.29848 0.00000 -0.00000 0.00004 0.00003 3.29852 R2 3.24267 0.00000 0.00000 -0.00001 -0.00001 3.24265 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00001 -0.00001 2.65807 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54902 0.00000 0.00000 -0.00001 -0.00001 2.54901 R8 2.74087 0.00000 -0.00000 0.00001 0.00001 2.74088 R9 2.53601 -0.00000 -0.00000 0.00000 0.00000 2.53601 R10 2.44829 -0.00001 0.00000 -0.00001 -0.00001 2.44828 R11 2.60858 0.00000 -0.00000 0.00002 0.00002 2.60860 R12 2.49841 -0.00000 0.00000 -0.00001 -0.00001 2.49840 R13 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R14 2.56112 -0.00000 -0.00000 0.00002 0.00001 2.56114 R15 2.18804 -0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92473 -0.00000 0.00000 -0.00001 -0.00001 2.92472 R18 2.89466 0.00000 0.00000 -0.00000 -0.00000 2.89466 R19 2.89265 0.00000 0.00000 -0.00001 -0.00001 2.89265 R20 2.84835 -0.00000 0.00000 -0.00001 -0.00001 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05973 0.00000 0.00000 -0.00000 -0.00000 2.05973 R24 2.63315 -0.00000 0.00000 -0.00001 -0.00001 2.63313 R25 2.63699 0.00000 -0.00000 0.00001 0.00001 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61497 0.00000 -0.00000 0.00001 0.00001 2.61498 R30 2.63044 0.00000 0.00000 -0.00001 -0.00001 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00001 -0.00001 2.58561 R33 2.78743 0.00000 0.00000 -0.00001 -0.00001 2.78743 R34 2.62060 -0.00000 0.00000 -0.00001 -0.00001 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00001 0.00001 2.61812 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00001 -0.00000 2.64677 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61874 -0.00000 -0.00000 0.00001 0.00001 2.61875 R44 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R45 2.62072 -0.00000 -0.00000 0.00000 0.00000 2.62073 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64562 0.00000 0.00000 -0.00001 -0.00001 2.64561 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00001 -0.00001 1.56038 A2 1.87655 0.00000 -0.00000 0.00001 0.00001 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91282 0.00000 -0.00000 0.00001 0.00001 1.91283 A5 2.26436 -0.00000 -0.00000 0.00002 0.00002 2.26438 A6 1.95098 0.00000 -0.00000 0.00001 0.00001 1.95099 A7 1.79273 -0.00000 -0.00000 0.00001 0.00001 1.79273 A8 1.79154 0.00000 -0.00000 0.00001 0.00001 1.79155 A9 1.87148 -0.00000 0.00000 -0.00001 -0.00001 1.87147 A10 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A11 1.92979 0.00000 0.00000 0.00001 0.00001 1.92981 A12 1.92133 -0.00000 0.00000 -0.00001 -0.00001 1.92131 A13 1.91020 -0.00000 -0.00000 -0.00000 -0.00000 1.91020 A14 1.92885 -0.00000 -0.00000 0.00001 0.00001 1.92886 A15 1.94000 -0.00000 -0.00000 0.00000 0.00000 1.94000 A16 1.94813 -0.00000 0.00000 -0.00001 -0.00001 1.94811 A17 1.85782 0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91296 A20 1.88256 -0.00000 -0.00000 0.00001 0.00001 1.88257 A21 1.92800 0.00000 -0.00000 0.00002 0.00002 1.92802 A22 1.89974 -0.00000 0.00000 -0.00001 -0.00001 1.89973 A23 1.87807 -0.00000 -0.00000 -0.00001 -0.00001 1.87807 A24 1.89257 -0.00000 -0.00000 0.00001 0.00001 1.89258 A25 1.95312 -0.00000 0.00000 -0.00001 -0.00001 1.95311 A26 1.91176 0.00000 0.00000 -0.00001 -0.00001 1.91176 A27 2.13307 -0.00000 -0.00000 0.00003 0.00003 2.13310 A28 2.11483 0.00000 0.00000 -0.00001 -0.00001 2.11482 A29 2.03528 -0.00000 0.00000 -0.00001 -0.00001 2.03526 A30 1.91588 -0.00000 -0.00000 0.00001 0.00001 1.91590 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A33 1.90370 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00001 -0.00001 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98869 -0.00000 0.00000 -0.00001 -0.00001 1.98868 A37 2.11431 -0.00000 0.00000 -0.00001 -0.00001 2.11431 A38 2.18018 0.00000 -0.00000 0.00002 0.00002 2.18019 A39 2.07457 -0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04848 0.00000 0.00000 -0.00002 -0.00001 2.04846 A41 2.16011 0.00000 -0.00000 0.00001 0.00001 2.16012 A42 2.12729 -0.00000 -0.00000 0.00001 0.00001 2.12730 A43 2.06192 -0.00000 -0.00000 0.00001 0.00001 2.06193 A44 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A45 2.00324 -0.00000 0.00000 -0.00002 -0.00001 2.00323 A46 2.07533 0.00000 0.00000 -0.00001 -0.00001 2.07533 A47 2.20458 0.00000 -0.00000 0.00002 0.00002 2.20460 A48 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 A49 2.11508 -0.00000 -0.00000 -0.00000 -0.00000 2.11508 A50 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A51 2.06744 0.00000 -0.00000 0.00001 0.00001 2.06745 A52 2.12514 0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09060 -0.00000 0.00000 -0.00001 -0.00001 2.09059 A54 1.92577 -0.00000 0.00000 -0.00001 -0.00001 1.92576 A55 2.13934 0.00000 0.00000 -0.00002 -0.00002 2.13932 A56 2.21806 0.00000 -0.00000 0.00003 0.00002 2.21809 A57 1.92145 -0.00000 -0.00000 0.00002 0.00002 1.92147 A58 2.11045 0.00000 0.00000 -0.00002 -0.00002 2.11042 A59 2.25125 -0.00000 -0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 -0.00000 0.00001 0.00001 2.06694 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00001 -0.00001 2.13377 A63 2.11875 -0.00000 -0.00000 0.00001 0.00001 2.11876 A64 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A65 2.08013 -0.00000 0.00000 -0.00001 -0.00001 2.08012 A66 2.00171 -0.00000 0.00000 -0.00001 -0.00001 2.00170 A67 2.12458 0.00000 -0.00000 0.00001 0.00001 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09933 0.00000 -0.00000 0.00001 0.00001 2.09934 A71 2.07755 -0.00000 0.00000 -0.00001 -0.00001 2.07754 A72 2.10502 -0.00000 -0.00000 0.00001 0.00001 2.10503 A73 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A76 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08814 A79 2.10340 -0.00000 -0.00000 0.00001 0.00001 2.10341 A80 2.09164 -0.00000 0.00000 -0.00001 -0.00001 2.09163 A81 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14133 0.00001 0.00002 0.00028 0.00030 3.14162 D1 0.00630 0.00000 0.00000 0.00000 0.00001 0.00631 D2 -3.13607 0.00000 -0.00000 0.00002 0.00002 -3.13605 D3 -0.00639 -0.00000 -0.00000 -0.00001 -0.00001 -0.00640 D4 3.12603 0.00000 -0.00000 0.00004 0.00004 3.12606 D5 -2.89217 0.00000 -0.00000 0.00002 0.00002 -2.89215 D6 -0.81327 -0.00000 -0.00000 -0.00000 -0.00000 -0.81328 D7 1.30967 0.00000 -0.00000 0.00002 0.00002 1.30969 D8 3.02870 0.00000 -0.00000 0.00014 0.00014 3.02884 D9 0.01460 0.00000 0.00001 -0.00005 -0.00005 0.01455 D10 -1.02099 -0.00000 -0.00000 0.00004 0.00004 -1.02095 D11 1.05511 0.00000 -0.00000 0.00006 0.00006 1.05517 D12 3.12545 -0.00000 0.00000 0.00004 0.00004 3.12550 D13 1.96421 -0.00000 -0.00001 0.00027 0.00026 1.96447 D14 -2.24287 0.00000 -0.00001 0.00029 0.00028 -2.24259 D15 -0.17253 0.00000 -0.00001 0.00028 0.00026 -0.17227 D16 -0.02050 -0.00000 -0.00001 0.00007 0.00006 -0.02044 D17 3.12744 -0.00000 -0.00000 -0.00001 -0.00001 3.12743 D18 -3.01867 -0.00000 0.00000 -0.00014 -0.00014 -3.01881 D19 0.12927 -0.00000 0.00001 -0.00022 -0.00021 0.12906 D20 -0.00428 -0.00000 -0.00000 0.00001 0.00000 -0.00428 D21 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D22 -0.00087 -0.00000 0.00000 -0.00001 -0.00001 -0.00088 D23 -3.13453 -0.00000 0.00000 -0.00002 -0.00002 -3.13455 D24 -0.00441 -0.00000 -0.00000 0.00002 0.00002 -0.00439 D25 3.13181 0.00000 -0.00000 0.00003 0.00003 3.13184 D26 0.01643 -0.00000 0.00001 -0.00005 -0.00004 0.01638 D27 -3.13187 0.00000 -0.00000 0.00003 0.00003 -3.13184 D28 -0.00736 0.00000 0.00000 0.00002 0.00002 -0.00734 D29 3.13972 -0.00000 -0.00000 0.00001 0.00001 3.13973 D30 -0.91949 -0.00000 -0.00000 -0.00000 -0.00001 -0.91949 D31 1.23166 0.00000 -0.00000 -0.00001 -0.00001 1.23165 D32 -3.00161 -0.00000 -0.00000 -0.00000 -0.00001 -3.00161 D33 -2.98548 -0.00000 -0.00000 0.00000 0.00000 -2.98548 D34 -0.83434 -0.00000 -0.00000 0.00000 -0.00000 -0.83434 D35 1.21558 -0.00000 -0.00000 0.00000 0.00000 1.21558 D36 1.17442 0.00000 -0.00000 0.00000 0.00000 1.17442 D37 -2.95763 0.00000 -0.00000 -0.00000 -0.00000 -2.95763 D38 -0.90771 0.00000 -0.00000 0.00000 0.00000 -0.90770 D39 1.29187 0.00000 0.00000 0.00001 0.00001 1.29189 D40 -0.78858 0.00000 -0.00000 0.00000 0.00000 -0.78857 D41 -2.89918 0.00000 -0.00000 0.00001 0.00001 -2.89917 D42 -2.94379 0.00000 0.00000 -0.00001 -0.00001 -2.94380 D43 1.25894 -0.00000 0.00000 -0.00002 -0.00002 1.25893 D44 -0.85166 -0.00000 0.00000 -0.00001 -0.00001 -0.85167 D45 -0.83164 -0.00000 0.00000 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0.00000 0.00000 0.00154 D82 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D83 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D84 -0.00753 0.00000 0.00000 -0.00000 -0.00000 -0.00753 D85 0.00556 0.00000 0.00000 0.00002 0.00002 0.00558 D86 -3.12590 -0.00000 0.00000 -0.00004 -0.00004 -3.12594 D87 3.13853 0.00000 0.00000 0.00002 0.00003 3.13856 D88 0.00707 -0.00000 0.00000 -0.00003 -0.00003 0.00704 D89 -2.95351 -0.00000 0.00001 -0.00033 -0.00031 -2.95382 D90 0.18825 -0.00000 0.00001 -0.00032 -0.00030 0.18794 D91 0.19703 -0.00000 0.00001 -0.00034 -0.00032 0.19671 D92 -2.94440 -0.00000 0.00001 -0.00033 -0.00031 -2.94471 D93 3.14080 0.00000 -0.00000 0.00001 0.00001 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 -0.00000 0.00001 0.00001 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14019 -0.00000 0.00000 -0.00002 -0.00002 3.14018 D98 -0.00098 -0.00000 0.00000 -0.00001 -0.00001 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00001 -0.00001 -0.00157 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13295 0.00000 0.00000 -0.00001 -0.00001 -3.13297 D102 0.02241 -0.00000 0.00000 -0.00004 -0.00004 0.02237 D103 0.00848 -0.00000 0.00000 -0.00002 -0.00002 0.00845 D104 -3.11934 -0.00000 0.00000 -0.00005 -0.00005 -3.11939 D105 3.13461 -0.00000 -0.00000 0.00001 0.00001 3.13462 D106 -0.00441 -0.00000 -0.00000 0.00001 0.00001 -0.00439 D107 -0.00682 0.00000 -0.00000 0.00002 0.00002 -0.00680 D108 3.13735 0.00000 -0.00000 0.00002 0.00002 3.13737 D109 -0.00449 0.00000 -0.00000 0.00001 0.00001 -0.00448 D110 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12350 0.00000 -0.00000 0.00004 0.00004 3.12354 D112 -0.01126 0.00000 -0.00000 0.00002 0.00002 -0.01124 D113 0.00122 -0.00000 -0.00000 -0.00000 -0.00000 0.00122 D114 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14020 -0.00000 0.00000 -0.00001 -0.00001 3.14019 D116 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13953 -0.00000 -0.00000 -0.00001 -0.00001 -3.13954 D119 3.13358 0.00000 -0.00000 0.00002 0.00001 3.13359 D120 -0.00472 -0.00000 -0.00000 0.00000 0.00000 -0.00472 D121 0.00285 0.00000 0.00000 -0.00001 -0.00000 0.00285 D122 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00199 0.00000 0.00000 0.00001 0.00001 -0.00198 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001382 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-2.971858D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.559875 2.612098 2 9 0 -3.552310 -0.910899 1.745672 3 9 0 -6.943017 -0.983127 -1.477948 4 8 0 -0.784985 0.298115 -1.230181 5 7 0 -2.193033 2.003665 0.779006 6 7 0 1.566546 -1.041472 0.239827 7 7 0 -1.986005 2.739904 -0.332104 8 7 0 -3.816030 3.469096 0.763760 9 7 0 8.688803 0.796369 -1.724952 10 6 0 -1.505403 -0.183535 -0.122252 11 6 0 -0.868988 -1.543409 0.285360 12 6 0 -1.379025 0.831720 1.039063 13 6 0 -2.976884 -0.398796 -0.489376 14 6 0 -0.780922 -2.493050 -0.911944 15 6 0 0.495687 -1.356598 0.897446 16 6 0 -3.934059 -0.757161 0.457691 17 6 0 -3.423506 -0.245778 -1.802530 18 6 0 2.664859 -0.936445 1.069417 19 6 0 -5.270668 -0.959293 0.161901 20 6 0 -4.756506 -0.440062 -2.153134 21 6 0 -3.293485 2.441189 1.410305 22 6 0 2.410085 -1.179386 2.391602 23 6 0 -5.655556 -0.793449 -1.160011 24 6 0 3.969134 -0.574414 0.483285 25 6 0 -2.982861 3.607618 -0.296176 26 6 0 5.154010 -0.668540 1.224995 27 6 0 4.027135 -0.126588 -0.842535 28 6 0 6.370163 -0.314807 0.662650 29 6 0 5.239146 0.228125 -1.415686 30 6 0 6.414220 0.135981 -0.662056 31 6 0 7.674201 0.501908 -1.251118 32 1 0 -1.523713 -1.975436 1.049673 33 1 0 -0.333140 1.138676 1.117503 34 1 0 -1.706353 0.406929 1.987974 35 1 0 -0.117243 -2.072681 -1.668145 36 1 0 -1.769017 -2.648768 -1.350962 37 1 0 -0.384483 -3.459290 -0.592925 38 1 0 -1.019346 1.235557 -1.347001 39 1 0 -2.698037 0.024140 -2.560934 40 1 0 -5.980211 -1.232868 0.932489 41 1 0 -5.100726 -0.322258 -3.173388 42 1 0 -3.660458 1.989139 2.321306 43 1 0 3.088535 -1.148164 3.231114 44 1 0 -3.105266 4.364277 -1.057607 45 1 0 5.132411 -1.032669 2.246458 46 1 0 3.108779 -0.059082 -1.413818 47 1 0 7.285697 -0.390725 1.238298 48 1 0 5.281968 0.577034 -2.441332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437822 0.000000 3 F 8.733042 4.679085 0.000000 4 O 4.536065 4.239753 6.294786 0.000000 5 N 4.972832 3.358089 6.047902 2.988031 0.000000 6 N 2.561403 5.337350 8.681406 3.079791 4.868059 7 N 5.886435 4.483172 6.304435 2.865541 1.348878 8 N 7.040515 4.496450 5.884352 4.818523 2.186743 9 N 9.346838 12.837634 15.734720 9.499774 11.231283 10 C 3.803209 2.864966 5.660822 1.406590 2.463523 11 C 2.835458 3.119743 6.349567 2.386447 3.818182 12 C 3.568350 2.873880 6.370794 2.405636 1.450411 13 C 4.986759 2.364065 4.129035 2.416381 2.827549 14 C 3.954475 4.152917 6.369587 2.809251 5.007376 15 C 1.745501 4.159858 7.817691 2.984123 4.305184 16 C 5.219183 1.352133 3.584911 3.725478 3.279722 17 C 6.216599 3.612301 3.610540 2.754124 3.638459 18 C 2.535674 6.253892 9.939947 4.325935 5.685746 19 C 6.529176 2.337398 2.342311 4.862132 4.316455 20 C 7.368789 4.107611 2.351942 4.143637 4.597895 21 C 5.815013 3.378751 5.778151 4.225814 1.341999 22 C 1.715938 6.003288 10.123856 5.050623 5.824172 23 C 7.474358 3.588933 1.339633 4.991884 4.855173 24 C 3.982013 7.634066 11.094527 5.128247 6.686273 25 C 7.007579 4.991033 6.176922 4.081156 2.086267 26 C 4.701172 8.725242 12.399312 6.498766 7.830621 27 C 4.971808 8.047481 11.021871 4.846353 6.771843 28 C 6.076218 9.999187 13.500726 7.426616 8.872270 29 C 6.289622 9.411761 12.242390 6.027392 7.950251 30 C 6.757434 10.306543 13.428845 7.223406 8.924668 31 C 8.191447 11.705184 14.694212 8.461666 10.185233 32 H 2.791103 2.394339 6.061551 3.303404 4.044069 33 H 3.269915 3.867610 7.411402 2.534230 2.078939 34 H 3.209155 2.280995 6.431758 3.349221 2.061074 35 H 4.397510 4.980318 6.914802 2.501672 5.187875 36 H 4.821236 3.973596 5.436981 3.109184 5.134363 37 H 3.894908 4.690252 7.066047 3.832048 5.915820 38 H 5.159908 4.537380 6.326894 0.973330 2.547045 39 H 6.416258 4.488980 4.495253 2.346430 3.915194 40 H 6.945744 2.580627 2.607599 5.831932 4.984117 41 H 8.321754 5.190496 2.589460 4.773525 5.430103 42 H 5.669660 2.958592 5.834714 4.872470 2.128905 43 H 2.452474 6.809086 11.083075 6.082683 6.621316 44 H 7.964711 5.990468 6.595434 4.684780 3.126948 45 H 4.427687 8.700000 12.636836 6.990964 8.064420 46 H 4.900751 7.421461 10.094384 3.914423 6.096934 47 H 6.778684 10.862339 14.497767 8.467809 9.787256 48 H 7.115412 9.888854 12.361735 6.192948 8.263262 6 7 8 9 10 6 N 0.000000 7 N 5.219820 0.000000 8 N 7.042149 2.254248 0.000000 9 N 7.613446 10.939327 13.027203 0.000000 10 C 3.209989 2.970103 4.411998 10.365843 0.000000 11 C 2.487135 4.469425 5.834307 10.043271 1.555773 12 C 3.581063 2.426868 3.601464 10.440412 1.547697 13 C 4.646238 3.295150 4.151519 11.791663 1.531788 14 C 2.990696 5.401134 6.896887 10.057682 2.546045 15 C 1.295572 4.944888 6.472720 8.867886 2.533816 16 C 5.512255 4.080215 4.238969 12.904032 2.561982 17 C 5.450226 3.625309 4.532131 12.157307 2.550750 18 C 1.380414 6.091826 7.842459 6.862874 4.402049 19 C 6.838152 4.971631 4.699877 14.195401 3.854837 20 C 6.787410 4.593910 4.967322 13.508828 3.841869 21 C 6.092524 2.198800 1.321994 12.494419 3.526350 22 C 2.315322 6.488838 7.938689 7.763500 4.758385 23 C 7.360694 5.160971 5.025340 14.443245 4.321193 24 C 2.459643 6.863909 8.777097 5.388009 5.521777 25 C 6.526748 1.322097 1.355295 12.090172 4.072588 26 C 3.738921 8.063613 9.889105 4.831450 6.811614 27 C 2.839545 6.680955 8.776353 4.833390 5.579518 28 C 4.876634 8.952449 10.866770 3.508767 7.915671 29 C 4.223812 7.725670 9.861546 3.509798 6.879780 30 C 5.069490 8.800742 10.853600 2.596072 7.944426 31 C 6.473669 9.958554 12.037000 1.157861 9.274120 32 H 3.328338 4.935326 5.914338 10.939695 2.141180 33 H 3.021947 2.719789 4.205534 9.465315 2.158572 34 H 3.983183 3.302081 3.914883 11.045214 2.200473 35 H 2.745705 5.332753 7.092706 9.261810 2.808139 36 H 4.029887 5.488437 6.789004 11.017025 2.767055 37 H 3.216494 6.408035 7.849755 10.085467 3.494076 38 H 3.793379 2.056090 4.155172 9.725425 1.936514 39 H 5.212145 3.584696 4.916423 11.443572 2.722623 40 H 7.580894 5.773716 5.178863 15.045258 4.715664 41 H 7.524614 5.210683 5.614797 13.910443 4.717523 42 H 6.390518 3.226147 2.154165 13.049871 3.916088 43 H 3.357921 7.318781 8.664869 7.727017 5.768868 44 H 7.261631 2.101830 2.150328 12.339991 4.910911 45 H 4.091704 8.458909 10.126149 5.636080 7.098760 46 H 2.465383 5.912804 8.071114 5.653783 4.793152 47 H 5.842012 9.911178 11.763153 3.486939 8.898172 48 H 4.859274 7.870850 10.070264 3.488242 7.212837 11 12 13 14 15 11 C 0.000000 12 C 2.543510 0.000000 13 C 2.520631 2.530503 0.000000 14 C 1.530723 3.901058 3.063774 0.000000 15 C 1.507277 2.885020 3.859975 2.489005 0.000000 16 C 3.168998 3.064431 1.393394 3.851167 4.491699 17 C 3.545235 3.662725 1.395442 3.581427 4.887112 18 C 3.670317 4.413653 5.877769 4.268750 2.216171 19 C 4.441984 4.372874 2.449442 4.864501 5.826640 20 C 4.719790 4.818187 2.436564 4.643336 6.142605 21 C 4.797990 2.528511 3.431404 6.004376 5.389252 22 C 3.914217 4.497918 6.158636 4.777202 2.434919 23 C 5.055964 5.076004 2.789406 5.168388 6.510611 24 C 4.938173 5.557779 7.015987 5.309507 3.584435 25 C 5.598189 3.472861 4.011074 6.515048 6.178064 26 C 6.158313 6.705661 8.314040 6.566488 4.720242 27 C 5.220302 5.803906 7.018198 5.359326 4.124510 28 C 7.352355 7.842585 9.418148 7.639510 5.970757 29 C 6.583403 7.084511 8.291817 6.625690 5.510202 30 C 7.534127 8.007030 9.407903 7.664484 6.299911 31 C 8.917969 9.344229 10.716209 8.976298 7.720197 32 H 1.095210 2.810902 2.639350 2.160464 2.117571 33 H 2.858876 1.092818 3.454745 4.184327 2.638517 34 H 2.721009 1.089964 2.898396 4.204263 3.024609 35 H 2.159035 4.166127 3.516949 1.090422 2.733261 36 H 2.170120 4.240060 2.695115 1.092390 3.442952 37 H 2.162575 4.697368 4.012218 1.092043 2.723456 38 H 3.226433 2.446581 2.690462 3.761467 3.748618 39 H 3.728810 3.918157 2.132600 3.568017 4.905783 40 H 5.161377 5.044284 3.425982 5.658851 6.477175 41 H 5.600157 5.738246 3.423519 5.337338 6.997241 42 H 4.941282 2.861590 3.750925 6.231825 5.522216 43 H 4.949311 5.355756 7.154922 5.826350 3.494612 44 H 6.457961 4.455883 4.798565 7.242011 7.036868 45 H 6.334316 6.879866 8.581798 6.861176 4.839832 46 H 4.573081 5.191391 6.164844 4.615827 3.722061 47 H 8.290698 8.752798 10.406993 8.608929 6.866829 48 H 7.054460 7.519764 8.542308 6.965852 6.147753 16 17 18 19 20 16 C 0.000000 17 C 2.372925 0.000000 18 C 6.629637 6.767074 0.000000 19 C 1.383789 2.789283 7.987284 0.000000 20 C 2.755608 1.391962 8.106040 2.427622 0.000000 21 C 3.398124 4.190347 6.857586 4.126869 4.810419 22 C 6.645785 7.245216 1.368248 8.000874 8.518289 23 C 2.362589 2.386383 8.615110 1.386757 1.385448 24 C 7.905347 7.744939 1.475042 9.253397 9.116224 25 C 4.530385 4.160761 7.376320 5.128409 4.793519 26 C 9.120834 9.105955 2.508356 10.482777 10.472931 27 C 8.091281 7.513178 2.483390 9.388899 8.886409 28 C 10.315750 10.099398 3.779044 11.669408 11.478114 29 C 9.414246 8.684225 3.762833 10.693686 10.045066 30 C 10.446934 9.910967 4.266826 11.764996 11.284514 31 C 11.800720 11.136525 5.705020 13.103487 12.498936 32 H 2.764852 3.838748 4.315556 3.982507 4.802738 33 H 4.122641 4.471427 3.646428 5.449205 5.723254 34 H 2.942710 4.212191 4.664322 4.231483 5.212446 35 H 4.562659 3.779815 4.065141 5.580904 4.942005 36 H 3.396588 2.952220 5.333811 4.171887 3.800914 37 H 4.583099 4.585353 4.292623 5.540267 5.537560 38 H 3.965274 2.860393 4.912234 5.016762 4.174196 39 H 3.354143 1.083668 6.546971 3.872906 2.149204 40 H 2.153710 3.871875 8.651235 1.082636 3.412780 41 H 3.838618 2.167526 8.870341 3.399830 1.083183 42 H 3.330177 4.696490 7.080671 3.993628 5.207970 43 H 7.560529 8.280009 2.212975 8.906853 9.541289 44 H 5.404827 4.680683 8.118882 5.875080 5.196965 45 H 9.245349 9.498274 2.735598 10.610129 10.839662 46 H 7.320617 6.546503 2.670822 8.573705 7.909137 47 H 11.252847 11.133493 4.656015 12.615238 12.510751 48 H 9.752927 8.767575 4.633060 10.977033 10.093984 21 22 23 24 25 21 C 0.000000 22 C 6.826582 0.000000 23 C 4.759074 8.821422 0.000000 24 C 7.918262 2.537380 9.766425 0.000000 25 C 2.090244 7.695676 5.221006 8.150287 0.000000 26 C 9.003606 3.025071 11.070256 1.401044 9.317089 27 C 8.078381 3.766016 9.710818 1.400611 7.961334 28 C 10.076736 4.406698 12.172474 2.421675 10.187435 29 C 9.256871 4.947738 10.945479 2.421382 8.959669 30 C 10.190594 5.204624 12.115746 2.791937 10.024533 31 C 11.451381 6.618692 13.392859 4.230148 11.141379 32 H 4.771658 4.231931 4.832383 5.696931 5.925446 33 H 3.247448 3.810778 6.103138 4.674021 3.887825 34 H 2.644032 4.429941 5.191042 5.953006 4.134153 35 H 6.319841 4.864866 5.706798 4.855094 6.508445 36 H 5.988009 5.799204 4.310900 6.371325 6.459749 37 H 6.876837 4.681343 5.934013 5.332421 7.535305 38 H 3.772001 5.618728 5.064216 5.613455 3.253659 39 H 4.686941 7.215886 3.373122 7.353687 4.248713 40 H 4.576625 8.516393 2.162648 9.981223 5.824434 41 H 5.649159 9.387016 2.140921 9.782495 5.311085 42 H 1.081176 6.848064 4.882907 8.255955 3.151162 43 H 7.545130 1.079837 9.791166 2.941973 8.480630 44 H 3.134371 8.546833 5.754703 8.764255 1.080414 45 H 9.152190 2.730138 11.315543 2.161478 9.687873 46 H 7.430748 4.027962 8.798709 2.145875 7.197353 47 H 10.953010 5.071853 13.167768 3.406373 11.125854 48 H 9.583767 5.889820 11.097272 3.406282 9.060548 26 27 28 29 30 26 C 0.000000 27 C 2.416245 0.000000 28 C 1.385781 2.791199 0.000000 29 C 2.790063 1.386829 2.427644 0.000000 30 C 2.407560 2.408255 1.399999 1.399017 0.000000 31 C 3.721888 3.723311 2.455615 2.455918 1.438211 32 H 6.806665 6.149032 8.075937 7.527943 8.390403 33 H 5.778096 4.945163 6.874139 6.188418 7.049758 34 H 6.985939 6.416331 8.216295 7.736719 8.546331 35 H 6.174786 4.652395 7.114013 5.835096 6.967813 36 H 7.647559 6.341550 8.703348 7.575951 8.671492 37 H 6.462818 5.534580 7.555758 6.774892 7.691106 38 H 6.953493 5.251370 7.813269 6.339428 7.545603 39 H 8.744582 6.942878 9.630091 8.021975 9.308678 40 H 11.152350 10.223578 12.387389 11.555189 12.571326 41 H 11.163570 9.422792 12.095311 10.502637 11.794522 42 H 9.271461 8.578185 10.424618 9.811688 10.669291 43 H 2.919030 4.303394 4.249773 5.302079 5.278823 44 H 9.937563 8.431208 10.706861 9.320149 10.423798 45 H 1.084639 3.403600 2.134433 3.874569 3.386477 46 H 3.393780 1.083650 3.874757 2.149640 3.395458 47 H 2.149756 3.875289 1.084129 3.408075 2.155977 48 H 3.874247 2.150778 3.407970 1.084215 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374566 3.334629 0.000000 34 H 9.924492 2.566988 1.782944 0.000000 35 H 8.216388 3.061723 4.256672 4.694778 0.000000 36 H 9.955455 2.505313 4.743394 4.526555 1.777874 37 H 9.003704 2.489537 4.906067 4.832808 1.774880 38 H 8.724975 4.038429 2.560087 3.504378 3.444033 39 H 10.465525 4.291133 4.512851 4.671458 3.442997 40 H 13.936304 4.519460 6.127631 4.697749 6.468615 41 H 12.945004 5.776007 6.578446 6.220381 5.492253 42 H 11.977001 4.679805 3.639158 2.536340 6.705853 43 H 6.621289 5.168742 4.626538 5.191789 5.927435 44 H 11.452173 6.865413 4.777059 5.185858 7.122883 45 H 4.587882 6.828257 5.988450 6.993423 6.630582 46 H 4.602636 5.585802 4.437231 5.913954 3.811363 47 H 2.672998 8.952798 7.771766 9.058435 8.128956 48 H 2.673019 8.063468 6.671596 8.275526 6.063852 36 37 38 39 40 36 H 0.000000 37 H 1.774402 0.000000 38 H 3.956009 4.797216 0.000000 39 H 3.077588 4.621676 2.399827 0.000000 40 H 4.995305 6.212570 5.991610 4.955476 0.000000 41 H 4.453557 6.224365 4.734991 2.503599 4.296619 42 H 6.210739 6.993578 4.582558 5.350115 4.206114 43 H 6.844198 5.659190 6.596662 8.270824 9.355908 44 H 7.145237 8.296192 3.771432 4.611140 6.599532 45 H 7.948768 6.662334 7.476758 9.248988 11.191826 46 H 5.522981 4.943497 4.326889 5.919622 9.460057 47 H 9.684569 8.461745 8.848859 10.690240 13.296129 48 H 7.830140 7.198416 6.429446 8.000030 11.895172 41 42 43 44 45 41 H 0.000000 42 H 6.132584 0.000000 43 H 10.428987 7.497955 0.000000 44 H 5.515614 4.167322 9.335058 0.000000 45 H 11.601574 9.297928 2.271633 10.387647 0.000000 46 H 8.400079 7.998058 4.770943 7.635925 4.294249 47 H 13.148808 11.254109 4.707568 11.655614 2.462746 48 H 10.447247 10.229552 6.321717 9.306106 4.958718 46 47 48 46 H 0.000000 47 H 4.958866 0.000000 48 H 2.486600 4.300136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893496 0.0618525 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4472907690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000009 -0.000006 -0.000005 Rot= 1.000000 -0.000006 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 4.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2309 2044. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833827 A.U. after 5 cycles NFock= 5 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 -0.000004751 -0.000004223 -0.000008352 2 9 0.000002987 -0.000001641 0.000000439 3 9 -0.000000386 0.000000777 -0.000000074 4 8 0.000000026 0.000002198 -0.000003628 5 7 -0.000000647 0.000001390 0.000006453 6 7 -0.000000673 -0.000002103 0.000005790 7 7 0.000002733 -0.000005260 -0.000001379 8 7 0.000005080 -0.000000942 0.000004393 9 7 -0.000006764 0.000006989 0.000004939 10 6 0.000003430 -0.000000856 0.000002911 11 6 0.000000857 0.000004080 -0.000000805 12 6 0.000000161 0.000001336 0.000000915 13 6 -0.000004406 -0.000000633 -0.000006415 14 6 -0.000000646 -0.000002897 -0.000004961 15 6 0.000004379 0.000000224 0.000001978 16 6 -0.000000244 -0.000001005 0.000003626 17 6 0.000000756 0.000001915 -0.000000492 18 6 -0.000005367 0.000000438 -0.000003875 19 6 -0.000000890 -0.000000389 -0.000002977 20 6 -0.000003404 0.000000678 -0.000000220 21 6 -0.000000179 -0.000005084 -0.000003386 22 6 0.000004713 -0.000003140 0.000001310 23 6 0.000001985 0.000002535 -0.000000746 24 6 0.000003414 -0.000001840 0.000000585 25 6 -0.000005684 0.000000601 0.000012757 26 6 0.000005457 0.000001376 -0.000004689 27 6 0.000000175 0.000003384 -0.000007735 28 6 -0.000009521 -0.000003053 0.000003451 29 6 -0.000000589 0.000000181 0.000005120 30 6 -0.000000121 0.000008042 -0.000002664 31 6 0.000007755 -0.000007047 -0.000007953 32 1 -0.000000279 -0.000002193 0.000000432 33 1 0.000000837 -0.000002278 0.000001913 34 1 -0.000001752 -0.000002850 0.000001485 35 1 0.000000242 0.000002747 -0.000001569 36 1 -0.000000306 0.000001526 -0.000003199 37 1 -0.000000410 0.000000999 -0.000004814 38 1 0.000000059 0.000002755 0.000002367 39 1 0.000000861 0.000003760 0.000002092 40 1 0.000001021 -0.000001874 0.000000589 41 1 -0.000000270 0.000003731 0.000000067 42 1 -0.000002142 -0.000001540 0.000002770 43 1 0.000002077 -0.000003509 -0.000001976 44 1 -0.000001049 0.000001126 0.000006272 45 1 0.000000299 -0.000003375 0.000000955 46 1 0.000000788 0.000001760 -0.000000423 47 1 0.000001343 -0.000001081 0.000000437 48 1 -0.000000958 0.000004265 -0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012757 RMS 0.000003451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011158 RMS 0.000001830 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= -7.72D-10 DEPred=-2.97D-09 R= 2.60D-01 Trust test= 2.60D-01 RLast= 9.35D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00175 0.00371 0.00476 0.00576 0.00755 Eigenvalues --- 0.00904 0.01029 0.01301 0.01366 0.01514 Eigenvalues --- 0.01622 0.01715 0.01796 0.02016 0.02085 Eigenvalues --- 0.02099 0.02148 0.02153 0.02174 0.02183 Eigenvalues --- 0.02185 0.02198 0.02202 0.02210 0.02214 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02289 Eigenvalues --- 0.02411 0.02456 0.02497 0.02549 0.02778 Eigenvalues --- 0.03602 0.04066 0.04886 0.05129 0.05469 Eigenvalues --- 0.05650 0.05726 0.05822 0.06003 0.06768 Eigenvalues --- 0.07257 0.07959 0.08386 0.09262 0.12468 Eigenvalues --- 0.14629 0.15739 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16025 0.16050 0.16136 0.16440 0.16965 Eigenvalues --- 0.17417 0.19447 0.20389 0.21959 0.22290 Eigenvalues --- 0.22653 0.23139 0.23457 0.24064 0.24096 Eigenvalues --- 0.24218 0.24431 0.24725 0.24936 0.24997 Eigenvalues --- 0.25051 0.25182 0.25894 0.26013 0.27009 Eigenvalues --- 0.28146 0.29180 0.29322 0.30550 0.30789 Eigenvalues --- 0.31575 0.32944 0.33793 0.34068 0.34489 Eigenvalues --- 0.34560 0.34582 0.34674 0.34871 0.35240 Eigenvalues --- 0.35440 0.35479 0.35518 0.35540 0.35614 Eigenvalues --- 0.35694 0.35880 0.35930 0.36127 0.36458 Eigenvalues --- 0.37280 0.39645 0.39895 0.41895 0.42616 Eigenvalues --- 0.42998 0.43750 0.44953 0.45841 0.46592 Eigenvalues --- 0.46704 0.46785 0.47274 0.47476 0.47599 Eigenvalues --- 0.48032 0.49283 0.49669 0.50556 0.52748 Eigenvalues --- 0.53195 0.53674 0.55841 0.56671 0.61045 Eigenvalues --- 0.63555 0.66030 1.30445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.79625422D-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: 1.12698 -0.12698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007667 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 3.29852 -0.00001 0.00000 -0.00000 0.00000 3.29852 R2 3.24265 0.00000 -0.00000 0.00001 0.00001 3.24266 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65807 0.00000 -0.00000 0.00000 0.00000 2.65807 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74088 -0.00000 0.00000 -0.00000 -0.00000 2.74088 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44828 -0.00000 -0.00000 -0.00001 -0.00001 2.44827 R11 2.60860 -0.00000 0.00000 -0.00000 -0.00000 2.60860 R12 2.49840 0.00000 -0.00000 0.00000 0.00000 2.49840 R13 2.49821 -0.00000 -0.00000 -0.00001 -0.00001 2.49820 R14 2.56114 -0.00001 0.00000 -0.00001 -0.00000 2.56113 R15 2.18804 -0.00001 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93999 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89466 0.00000 -0.00000 0.00000 0.00000 2.89466 R19 2.89265 0.00000 -0.00000 0.00001 0.00000 2.89265 R20 2.84834 0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05973 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63313 -0.00000 -0.00000 -0.00000 -0.00000 2.63313 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63701 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58561 0.00000 -0.00000 0.00000 -0.00000 2.58561 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62059 0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61812 0.00000 0.00000 0.00000 0.00000 2.61812 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64677 0.00001 -0.00000 0.00001 0.00001 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61875 -0.00001 0.00000 -0.00001 -0.00001 2.61874 R44 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64561 0.00000 -0.00000 0.00000 0.00000 2.64562 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64376 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56038 0.00000 -0.00000 0.00000 0.00000 1.56038 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95099 0.00000 0.00000 0.00001 0.00001 1.95099 A7 1.79273 -0.00000 0.00000 -0.00001 -0.00001 1.79273 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87147 0.00000 -0.00000 0.00001 0.00001 1.87148 A10 1.90137 0.00000 0.00000 0.00001 0.00001 1.90138 A11 1.92981 0.00000 0.00000 0.00001 0.00001 1.92981 A12 1.92131 -0.00000 -0.00000 -0.00001 -0.00001 1.92131 A13 1.91020 -0.00000 -0.00000 -0.00001 -0.00001 1.91019 A14 1.92886 -0.00000 0.00000 -0.00001 -0.00001 1.92885 A15 1.94000 -0.00000 0.00000 -0.00000 -0.00000 1.94000 A16 1.94811 0.00000 -0.00000 0.00000 0.00000 1.94812 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91296 0.00000 -0.00000 0.00000 0.00000 1.91296 A20 1.88257 -0.00000 0.00000 -0.00001 -0.00000 1.88256 A21 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89973 0.00000 -0.00000 0.00001 0.00001 1.89974 A23 1.87807 0.00000 -0.00000 -0.00001 -0.00001 1.87806 A24 1.89258 0.00000 0.00000 0.00001 0.00001 1.89259 A25 1.95311 0.00000 -0.00000 -0.00001 -0.00001 1.95311 A26 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13310 -0.00001 0.00000 -0.00001 -0.00001 2.13309 A28 2.11482 0.00001 -0.00000 0.00001 0.00001 2.11483 A29 2.03526 0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91590 -0.00000 0.00000 -0.00001 -0.00001 1.91589 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91910 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431 A38 2.18019 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04846 0.00000 -0.00000 0.00001 0.00000 2.04847 A41 2.16012 -0.00000 0.00000 -0.00000 -0.00000 2.16012 A42 2.12730 -0.00000 0.00000 -0.00000 -0.00000 2.12730 A43 2.06193 -0.00000 0.00000 -0.00001 -0.00001 2.06193 A44 2.09392 0.00000 -0.00000 0.00001 0.00001 2.09393 A45 2.00323 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A47 2.20460 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11508 -0.00000 -0.00000 -0.00000 -0.00001 2.11508 A50 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A54 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A55 2.13932 0.00000 -0.00000 0.00001 0.00000 2.13932 A56 2.21809 -0.00000 0.00000 -0.00001 -0.00000 2.21808 A57 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A58 2.11042 0.00000 -0.00000 0.00001 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06694 -0.00000 0.00000 -0.00000 0.00000 2.06694 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13377 0.00000 -0.00000 0.00000 0.00000 2.13377 A63 2.11876 -0.00000 0.00000 -0.00001 -0.00000 2.11875 A64 2.08431 0.00000 -0.00000 0.00000 0.00000 2.08431 A65 2.08012 0.00000 -0.00000 0.00000 0.00000 2.08012 A66 2.00170 0.00000 -0.00000 0.00001 0.00001 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00001 -0.00001 2.15687 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A71 2.07754 0.00000 -0.00000 -0.00000 -0.00000 2.07754 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07585 A74 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 A75 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A76 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08814 0.00000 -0.00000 0.00000 0.00000 2.08815 A79 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A80 2.09163 0.00000 -0.00000 -0.00000 -0.00000 2.09163 A81 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14162 -0.00001 0.00004 -0.00025 -0.00022 3.14141 D1 0.00631 0.00000 0.00000 0.00002 0.00002 0.00633 D2 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D3 -0.00640 -0.00000 -0.00000 -0.00001 -0.00001 -0.00642 D4 3.12606 0.00000 0.00000 0.00000 0.00001 3.12607 D5 -2.89215 0.00000 0.00000 0.00002 0.00002 -2.89213 D6 -0.81328 0.00000 -0.00000 0.00003 0.00003 -0.81325 D7 1.30969 0.00000 0.00000 0.00002 0.00003 1.30972 D8 3.02884 0.00000 0.00002 0.00005 0.00007 3.02891 D9 0.01455 0.00000 -0.00001 0.00006 0.00005 0.01460 D10 -1.02095 -0.00000 0.00000 -0.00000 0.00000 -1.02095 D11 1.05517 0.00000 0.00001 0.00001 0.00001 1.05519 D12 3.12550 0.00000 0.00001 0.00001 0.00002 3.12551 D13 1.96447 -0.00000 0.00003 -0.00001 0.00002 1.96449 D14 -2.24259 -0.00000 0.00004 -0.00000 0.00003 -2.24256 D15 -0.17227 0.00000 0.00003 0.00000 0.00004 -0.17223 D16 -0.02044 -0.00000 0.00001 -0.00006 -0.00006 -0.02050 D17 3.12743 -0.00000 -0.00000 -0.00002 -0.00002 3.12740 D18 -3.01881 -0.00000 -0.00002 -0.00006 -0.00007 -3.01888 D19 0.12906 0.00000 -0.00003 -0.00002 -0.00004 0.12902 D20 -0.00428 -0.00000 0.00000 -0.00002 -0.00002 -0.00429 D21 3.13812 0.00000 -0.00000 0.00000 0.00000 3.13813 D22 -0.00088 0.00000 -0.00000 0.00001 0.00001 -0.00088 D23 -3.13455 -0.00000 -0.00000 -0.00001 -0.00001 -3.13456 D24 -0.00439 -0.00000 0.00000 -0.00003 -0.00003 -0.00442 D25 3.13184 -0.00000 0.00000 -0.00002 -0.00001 3.13183 D26 0.01638 0.00000 -0.00001 0.00004 0.00003 0.01642 D27 -3.13184 -0.00000 0.00000 -0.00000 0.00000 -3.13184 D28 -0.00734 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13973 -0.00000 0.00000 -0.00002 -0.00002 3.13971 D30 -0.91949 -0.00000 -0.00000 -0.00003 -0.00004 -0.91953 D31 1.23165 0.00000 -0.00000 -0.00003 -0.00003 1.23162 D32 -3.00161 0.00000 -0.00000 -0.00003 -0.00003 -3.00165 D33 -2.98548 -0.00000 0.00000 -0.00005 -0.00005 -2.98553 D34 -0.83434 -0.00000 -0.00000 -0.00004 -0.00004 -0.83438 D35 1.21558 -0.00000 0.00000 -0.00005 -0.00005 1.21554 D36 1.17442 0.00000 0.00000 -0.00003 -0.00003 1.17439 D37 -2.95763 0.00000 -0.00000 -0.00002 -0.00002 -2.95765 D38 -0.90770 0.00000 0.00000 -0.00002 -0.00002 -0.90773 D39 1.29189 -0.00000 0.00000 -0.00001 -0.00001 1.29188 D40 -0.78857 -0.00000 0.00000 -0.00002 -0.00002 -0.78860 D41 -2.89917 -0.00000 0.00000 -0.00003 -0.00003 -2.89919 D42 -2.94380 0.00000 -0.00000 0.00000 0.00000 -2.94380 D43 1.25893 0.00000 -0.00000 -0.00001 -0.00001 1.25892 D44 -0.85167 0.00000 -0.00000 -0.00001 -0.00002 -0.85168 D45 -0.83165 -0.00000 -0.00000 -0.00002 -0.00002 -0.83167 D46 -2.91211 -0.00000 -0.00000 -0.00003 -0.00003 -2.91215 D47 1.26048 -0.00000 -0.00000 -0.00003 -0.00004 1.26044 D48 -3.03929 0.00000 0.00000 -0.00002 -0.00001 -3.03930 D49 0.10466 0.00000 0.00000 -0.00002 -0.00002 0.10464 D50 1.18612 -0.00000 0.00000 -0.00003 -0.00002 1.18610 D51 -1.95312 -0.00000 0.00001 -0.00003 -0.00003 -1.95315 D52 -0.93262 0.00000 0.00001 -0.00001 -0.00000 -0.93262 D53 2.21133 0.00000 0.00001 -0.00001 -0.00001 2.21132 D54 1.10807 0.00000 -0.00001 0.00002 0.00001 1.10808 D55 -0.99264 0.00000 -0.00001 0.00002 0.00001 -0.99262 D56 -3.08603 0.00000 -0.00001 0.00002 0.00001 -3.08602 D57 -1.05892 -0.00000 -0.00001 0.00001 0.00001 -1.05892 D58 3.12356 -0.00000 -0.00001 0.00002 0.00001 3.12357 D59 1.03017 -0.00000 -0.00001 0.00001 0.00000 1.03017 D60 -3.12627 0.00000 -0.00001 0.00002 0.00001 -3.12626 D61 1.05622 0.00000 -0.00001 0.00002 0.00001 1.05623 D62 -1.03718 0.00000 -0.00001 0.00001 0.00001 -1.03717 D63 1.86217 0.00000 -0.00000 0.00002 0.00002 1.86218 D64 -1.28029 0.00000 -0.00000 -0.00000 -0.00001 -1.28029 D65 -2.25873 0.00000 -0.00000 0.00002 0.00002 -2.25872 D66 0.88200 -0.00000 -0.00000 -0.00000 -0.00000 0.88200 D67 -0.17278 0.00000 -0.00000 0.00002 0.00002 -0.17276 D68 2.96795 -0.00000 -0.00000 -0.00000 -0.00000 2.96795 D69 0.00818 0.00000 0.00000 -0.00000 -0.00000 0.00818 D70 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D71 -3.13567 0.00000 -0.00000 0.00000 0.00000 -3.13566 D72 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D73 3.13950 -0.00000 -0.00000 -0.00000 -0.00000 3.13950 D74 0.00698 -0.00000 -0.00000 -0.00001 -0.00001 0.00697 D75 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00013 D76 -3.13239 -0.00000 0.00000 -0.00001 -0.00001 -3.13240 D77 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D78 -0.00343 -0.00000 0.00000 -0.00000 -0.00000 -0.00343 D79 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D80 -3.13668 -0.00000 0.00000 -0.00000 -0.00000 -3.13668 D81 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13390 0.00000 -0.00000 0.00001 0.00001 3.13392 D84 -0.00753 0.00000 -0.00000 0.00001 0.00001 -0.00753 D85 0.00558 -0.00000 0.00000 0.00000 0.00001 0.00558 D86 -3.12594 -0.00000 -0.00000 -0.00001 -0.00002 -3.12596 D87 3.13856 0.00000 0.00000 0.00002 0.00002 3.13858 D88 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D89 -2.95382 -0.00000 -0.00004 -0.00006 -0.00010 -2.95392 D90 0.18794 -0.00000 -0.00004 -0.00005 -0.00009 0.18785 D91 0.19671 -0.00000 -0.00004 -0.00008 -0.00012 0.19659 D92 -2.94471 -0.00000 -0.00004 -0.00007 -0.00011 -2.94482 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D99 -0.00157 0.00000 -0.00000 0.00001 0.00001 -0.00156 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13297 0.00000 -0.00000 0.00000 0.00000 -3.13297 D102 0.02237 0.00000 -0.00000 0.00000 -0.00000 0.02237 D103 0.00845 -0.00000 -0.00000 -0.00000 -0.00001 0.00845 D104 -3.11939 -0.00000 -0.00001 -0.00001 -0.00001 -3.11940 D105 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D106 -0.00439 -0.00000 0.00000 -0.00001 -0.00000 -0.00440 D107 -0.00680 0.00000 0.00000 0.00000 0.00001 -0.00680 D108 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13737 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12354 -0.00000 0.00000 0.00000 0.00001 3.12354 D112 -0.01124 -0.00000 0.00000 0.00000 0.00000 -0.01124 D113 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13954 0.00000 -0.00000 0.00000 0.00000 -3.13954 D119 3.13359 0.00000 0.00000 0.00000 0.00000 3.13360 D120 -0.00472 0.00000 0.00000 0.00001 0.00001 -0.00472 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00198 -0.00000 0.00000 -0.00001 -0.00000 -0.00198 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.286384D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751467 -1.559869 2.612100 2 9 0 -3.552292 -0.910956 1.745643 3 9 0 -6.942994 -0.983183 -1.477989 4 8 0 -0.784971 0.298165 -1.230156 5 7 0 -2.193080 2.003664 0.779031 6 7 0 1.566548 -1.041459 0.239832 7 7 0 -1.986023 2.739923 -0.332059 8 7 0 -3.816031 3.469144 0.763820 9 7 0 8.688802 0.796449 -1.724937 10 6 0 -1.505404 -0.183508 -0.122247 11 6 0 -0.868988 -1.543381 0.285369 12 6 0 -1.379069 0.831724 1.039091 13 6 0 -2.976879 -0.398789 -0.489392 14 6 0 -0.780935 -2.493029 -0.911935 15 6 0 0.495689 -1.356574 0.897451 16 6 0 -3.934047 -0.757195 0.457663 17 6 0 -3.423499 -0.245747 -1.802545 18 6 0 2.664868 -0.936435 1.069414 19 6 0 -5.270651 -0.959349 0.161865 20 6 0 -4.756493 -0.440055 -2.153157 21 6 0 -3.293544 2.441180 1.410315 22 6 0 2.410098 -1.179375 2.391600 23 6 0 -5.655539 -0.793482 -1.160044 24 6 0 3.969144 -0.574427 0.483268 25 6 0 -2.982840 3.607680 -0.296095 26 6 0 5.154005 -0.668447 1.225013 27 6 0 4.027160 -0.126724 -0.842596 28 6 0 6.370159 -0.314737 0.662660 29 6 0 5.239174 0.227964 -1.415753 30 6 0 6.414235 0.135923 -0.662091 31 6 0 7.674221 0.501822 -1.251164 32 1 0 -1.523710 -1.975402 1.049689 33 1 0 -0.333188 1.138681 1.117583 34 1 0 -1.706439 0.406909 1.987977 35 1 0 -0.117252 -2.072665 -1.668135 36 1 0 -1.769032 -2.648736 -1.350953 37 1 0 -0.384506 -3.459273 -0.592918 38 1 0 -1.019325 1.235613 -1.346955 39 1 0 -2.698031 0.024216 -2.560933 40 1 0 -5.980187 -1.232958 0.932448 41 1 0 -5.100715 -0.322230 -3.173409 42 1 0 -3.660553 1.989102 2.321288 43 1 0 3.088557 -1.148169 3.231106 44 1 0 -3.105214 4.364375 -1.057496 45 1 0 5.132396 -1.032470 2.246515 46 1 0 3.108816 -0.059297 -1.413905 47 1 0 7.285681 -0.390573 1.238338 48 1 0 5.282009 0.576777 -2.441433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437812 0.000000 3 F 8.733048 4.679089 0.000000 4 O 4.536063 4.239743 6.294802 0.000000 5 N 4.972853 3.358095 6.047899 2.988031 0.000000 6 N 2.561398 5.337323 8.681394 3.079789 4.868091 7 N 5.886436 4.483186 6.304461 2.865534 1.348877 8 N 7.040536 4.496533 5.884456 4.818545 2.186740 9 N 9.346839 12.837622 15.734710 9.499761 11.231321 10 C 3.803220 2.864951 5.660822 1.406590 2.463518 11 C 2.835458 3.119693 6.349552 2.386456 3.818174 12 C 3.568369 2.873855 6.370780 2.405644 1.450410 13 C 4.986774 2.364063 4.129033 2.416389 2.827547 14 C 3.954474 4.152841 6.369538 2.809278 5.007371 15 C 1.745501 4.159827 7.817682 2.984119 4.305195 16 C 5.219188 1.352135 3.584911 3.725480 3.279724 17 C 6.216618 3.612302 3.610540 2.754142 3.638450 18 C 2.535676 6.253880 9.939942 4.325927 5.685786 19 C 6.529179 2.337403 2.342310 4.862139 4.316455 20 C 7.368805 4.107613 2.351942 4.143656 4.597888 21 C 5.815049 3.378788 5.778153 4.225818 1.341999 22 C 1.715941 6.003283 10.123860 5.050615 5.824205 23 C 7.474366 3.588936 1.339633 4.991898 4.855169 24 C 3.982017 7.634058 11.094520 5.128240 6.686332 25 C 7.007583 4.991096 6.177031 4.081175 2.086261 26 C 4.701169 8.725221 12.399301 6.498741 7.830628 27 C 4.971820 8.047490 11.021866 4.846374 6.771973 28 C 6.076213 9.999168 13.500712 7.426593 8.872293 29 C 6.289631 9.411771 12.242384 6.027412 7.950383 30 C 6.757439 10.306542 13.428837 7.223405 8.924750 31 C 8.191453 11.705186 14.694205 8.461669 10.185325 32 H 2.791098 2.394273 6.061542 3.303413 4.044042 33 H 3.269897 3.867570 7.411399 2.534256 2.078945 34 H 3.209213 2.280935 6.431701 3.349226 2.061067 35 H 4.397504 4.980255 6.914758 2.501701 5.187884 36 H 4.821237 3.973512 5.436919 3.109211 5.134342 37 H 3.894908 4.690166 7.065985 3.832074 5.915815 38 H 5.159897 4.537382 6.326933 0.973330 2.547041 39 H 6.416278 4.488976 4.495257 2.346447 3.915169 40 H 6.945737 2.580628 2.607603 5.831935 4.984118 41 H 8.321772 5.190499 2.589460 4.773549 5.430093 42 H 5.669717 2.958618 5.834672 4.872473 2.128907 43 H 2.452479 6.809093 11.083086 6.082677 6.621360 44 H 7.964709 5.990540 6.595585 4.684805 3.126943 45 H 4.427679 8.699968 12.636827 6.990927 8.064379 46 H 4.900768 7.421484 10.094383 3.914476 6.097120 47 H 6.778675 10.862312 14.497752 8.467777 9.787249 48 H 7.115425 9.888874 12.361732 6.192985 8.263435 6 7 8 9 10 6 N 0.000000 7 N 5.219834 0.000000 8 N 7.042177 2.254250 0.000000 9 N 7.613457 10.939336 13.027204 0.000000 10 C 3.209995 2.970095 4.412027 10.365845 0.000000 11 C 2.487134 4.469416 5.834329 10.043280 1.555773 12 C 3.581102 2.426864 3.601464 10.440456 1.547695 13 C 4.646237 3.295157 4.151581 11.791661 1.531790 14 C 2.990702 5.401136 6.896917 10.057711 2.546045 15 C 1.295568 4.944883 6.472738 8.867892 2.533819 16 C 5.512241 4.080232 4.239057 12.904025 2.561976 17 C 5.450232 3.625312 4.532188 12.157303 2.550757 18 C 1.380414 6.091840 7.842484 6.862876 4.402058 19 C 6.838137 4.971655 4.699981 14.195393 3.854833 20 C 6.787410 4.593926 4.967400 13.508821 3.841874 21 C 6.092561 2.198801 1.321990 12.494461 3.526355 22 C 2.315319 6.488843 7.938707 7.763496 4.758396 23 C 7.360685 5.160994 5.025438 14.443237 4.321194 24 C 2.459644 6.863941 8.777136 5.388009 5.521787 25 C 6.526764 1.322097 1.355293 12.090155 4.072610 26 C 3.738926 8.063588 9.889080 4.831450 6.811608 27 C 2.839543 6.681069 8.776474 4.833391 5.579551 28 C 4.876637 8.952440 10.866759 3.508769 7.915667 29 C 4.223811 7.725788 9.861669 3.509801 6.879811 30 C 5.069494 8.800799 10.853659 2.596072 7.944441 31 C 6.473674 9.958622 12.037069 1.157860 9.274138 32 H 3.328335 4.935306 5.914350 10.939703 2.141180 33 H 3.021995 2.719798 4.205521 9.465376 2.158576 34 H 3.983244 3.302073 3.914872 11.045294 2.200467 35 H 2.745707 5.332767 7.092744 9.261837 2.808139 36 H 4.029892 5.488430 6.789030 11.017052 2.767050 37 H 3.216505 6.408037 7.849782 10.085511 3.494078 38 H 3.793374 2.056080 4.155189 9.725403 1.936514 39 H 5.212157 3.584675 4.916446 11.443565 2.722627 40 H 7.580870 5.773742 5.178974 15.045245 4.715656 41 H 7.524619 5.210696 5.614865 13.910438 4.717531 42 H 6.390567 3.226148 2.154160 13.049940 3.916091 43 H 3.357918 7.318795 8.664895 7.727007 5.768883 44 H 7.261643 2.101831 2.150323 12.339951 4.910939 45 H 4.091715 8.458834 10.126068 5.636080 7.098743 46 H 2.465377 5.912986 8.071300 5.653784 4.793207 47 H 5.842016 9.911138 11.763103 3.486943 8.898159 48 H 4.859272 7.871020 10.070440 3.488246 7.212880 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520625 2.530497 0.000000 14 C 1.530725 3.901057 3.063747 0.000000 15 C 1.507277 2.885035 3.859976 2.489011 0.000000 16 C 3.168968 3.064414 1.393392 3.851107 4.491684 17 C 3.545245 3.662721 1.395443 3.581424 4.887120 18 C 3.670319 4.413698 5.877775 4.268757 2.216173 19 C 4.441958 4.372857 2.449440 4.864439 5.826625 20 C 4.719792 4.818180 2.436564 4.643317 6.142608 21 C 4.797990 2.528512 3.431413 6.004370 5.389272 22 C 3.914219 4.497953 6.158648 4.777209 2.434921 23 C 5.055951 5.075991 2.789405 5.168344 6.510604 24 C 4.938173 5.557840 7.015992 5.309508 3.584437 25 C 5.598206 3.472857 4.011134 6.515082 6.178069 26 C 6.158319 6.705680 8.314035 6.566519 4.720246 27 C 5.220296 5.804023 7.018215 5.359290 4.124510 28 C 7.352357 7.842615 9.418142 7.639532 5.970757 29 C 6.583397 7.084626 8.291832 6.625658 5.510201 30 C 7.534128 8.007106 9.407909 7.664482 6.299913 31 C 8.917971 9.344312 10.716217 8.976295 7.720200 32 H 1.095212 2.810869 2.639351 2.160468 2.117570 33 H 2.858867 1.092818 3.454748 4.184344 2.638520 34 H 2.720999 1.089965 2.898366 4.204246 3.024647 35 H 2.159033 4.166140 3.516924 1.090422 2.733261 36 H 2.170124 4.240044 2.695077 1.092390 3.442959 37 H 2.162580 4.697368 4.012191 1.092043 2.723470 38 H 3.226436 2.446581 2.690484 3.761494 3.748607 39 H 3.728833 3.918150 2.132597 3.568049 4.905797 40 H 5.161340 5.044260 3.425978 5.658776 6.477150 41 H 5.600167 5.738241 3.423520 5.337333 6.997250 42 H 4.941279 2.861594 3.750914 6.231807 5.522247 43 H 4.949315 5.355799 7.154941 5.826354 3.494616 44 H 6.457985 4.455881 4.798640 7.242060 7.036872 45 H 6.334330 6.879845 8.581787 6.861233 4.839841 46 H 4.573069 5.191553 6.164873 4.615755 3.722059 47 H 8.290702 8.752806 10.406981 8.608966 6.866830 48 H 7.054452 7.519908 8.542331 6.965800 6.147752 16 17 18 19 20 16 C 0.000000 17 C 2.372926 0.000000 18 C 6.629633 6.767082 0.000000 19 C 1.383790 2.789284 7.987279 0.000000 20 C 2.755609 1.391962 8.106044 2.427623 0.000000 21 C 3.398146 4.190339 6.857636 4.126886 4.810413 22 C 6.645789 7.245230 1.368248 8.000877 8.518300 23 C 2.362590 2.386383 8.615108 1.386756 1.385449 24 C 7.905345 7.744943 1.475043 9.253393 9.116224 25 C 4.530462 4.160826 7.376327 5.128505 4.793608 26 C 9.120822 9.105952 2.508353 10.482765 10.472926 27 C 8.091291 7.513188 2.483396 9.388903 8.886412 28 C 10.315738 10.099392 3.779039 11.669395 11.478105 29 C 9.414256 8.684233 3.762836 10.693691 10.045067 30 C 10.446935 9.910969 4.266828 11.764994 11.284511 31 C 11.800724 11.136528 5.705023 13.103487 12.498935 32 H 2.764822 3.838768 4.315556 3.982482 4.802749 33 H 4.122624 4.471444 3.646473 5.449190 5.723266 34 H 2.942658 4.212162 4.664403 4.231425 5.212405 35 H 4.562609 3.779809 4.065142 5.580850 4.941985 36 H 3.396514 2.952211 5.333818 4.171808 3.800885 37 H 4.583033 4.585349 4.292638 5.540193 5.537535 38 H 3.965291 2.860427 4.912220 5.016789 4.174236 39 H 3.354141 1.083668 6.546980 3.872906 2.149208 40 H 2.153708 3.871876 8.651222 1.082636 3.412782 41 H 3.838619 2.167527 8.870348 3.399831 1.083183 42 H 3.330172 4.696461 7.080742 3.993606 5.207931 43 H 7.560542 8.280028 2.212974 8.906865 9.541306 44 H 5.404919 4.680772 8.118878 5.875202 5.197089 45 H 9.245331 9.498271 2.735596 10.610113 10.839658 46 H 7.320639 6.546521 2.670831 8.573717 7.909144 47 H 11.252829 11.133484 4.656009 12.615220 12.510741 48 H 9.752945 8.767588 4.633065 10.977044 10.093987 21 22 23 24 25 21 C 0.000000 22 C 6.826629 0.000000 23 C 4.759077 8.821428 0.000000 24 C 7.918329 2.537384 9.766421 0.000000 25 C 2.090238 7.695673 5.221107 8.150308 0.000000 26 C 9.003622 3.025062 11.070248 1.401043 9.317043 27 C 8.078518 3.766031 9.710819 1.400614 7.961441 28 C 10.076766 4.406690 12.172463 2.421671 10.187402 29 C 9.257012 4.947748 10.945479 2.421382 8.959779 30 C 10.190684 5.204628 12.115742 2.791938 10.024574 31 C 11.451482 6.618696 13.392857 4.230149 11.141430 32 H 4.771641 4.231930 4.832377 5.696930 5.925454 33 H 3.247446 3.810789 6.103136 4.674094 3.887815 34 H 2.644022 4.430021 5.190989 5.953102 4.134141 35 H 6.319848 4.864865 5.706758 4.855089 6.508487 36 H 5.987986 5.799211 4.310841 6.371325 6.459783 37 H 6.876831 4.681356 5.933959 5.332427 7.535335 38 H 3.772002 5.618710 5.064252 5.613447 3.253675 39 H 4.686914 7.215899 3.373126 7.353690 4.248744 40 H 4.576647 8.516388 2.162651 9.981213 5.824532 41 H 5.649145 9.387030 2.140922 9.782496 5.311170 42 H 1.081176 6.848138 4.882870 8.256045 3.151156 43 H 7.545191 1.079838 9.791180 2.941976 8.480631 44 H 3.134364 8.546817 5.754838 8.764261 1.080413 45 H 9.152155 2.730117 11.315534 2.161480 9.687772 46 H 7.430937 4.027983 8.798716 2.145878 7.197534 47 H 10.953009 5.071837 13.167754 3.406369 11.125783 48 H 9.583949 5.889835 11.097276 3.406283 9.060717 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385778 2.791198 0.000000 29 C 2.790063 1.386827 2.427643 0.000000 30 C 2.407561 2.408255 1.400000 1.399016 0.000000 31 C 3.721890 3.723311 2.455620 2.455919 1.438212 32 H 6.806670 6.149026 8.075938 7.527937 8.390403 33 H 5.778108 4.945320 6.874171 6.188571 7.049857 34 H 6.986001 6.416469 8.216366 7.736857 8.546441 35 H 6.174811 4.652350 7.114029 5.835057 6.967805 36 H 7.647587 6.341515 8.703368 7.575919 8.671489 37 H 6.462870 5.534530 7.555797 6.774847 7.691105 38 H 6.953450 5.251415 7.813233 6.339472 7.545606 39 H 8.744578 6.942886 9.630083 8.021981 9.308677 40 H 11.152331 10.223577 12.387370 11.555189 12.571320 41 H 11.163569 9.422793 12.095306 10.502636 11.794520 42 H 9.271506 8.578334 10.424678 9.811841 10.669404 43 H 2.919010 4.303414 4.249757 5.302093 5.278826 44 H 9.937497 8.431306 10.706807 9.320250 10.423822 45 H 1.084641 3.403605 2.134431 3.874571 3.386479 46 H 3.393781 1.083650 3.874755 2.149639 3.395457 47 H 2.149752 3.875288 1.084130 3.408076 2.155979 48 H 3.874248 2.150777 3.407970 1.084217 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374673 3.334586 0.000000 34 H 9.924607 2.566940 1.782946 0.000000 35 H 8.216380 3.061724 4.256712 4.694780 0.000000 36 H 9.955451 2.505323 4.743400 4.526515 1.777875 37 H 9.003701 2.489542 4.906081 4.832794 1.774880 38 H 8.724985 4.038431 2.560103 3.504376 3.444067 39 H 10.465525 4.291164 4.512870 4.671434 3.443024 40 H 13.936300 4.519419 6.127605 4.697682 6.468550 41 H 12.945002 5.776028 6.578464 6.220342 5.492246 42 H 11.977125 4.679781 3.639160 2.536334 6.705850 43 H 6.621294 5.168743 4.626553 5.191881 5.927433 44 H 11.452207 6.865432 4.777050 5.185847 7.122940 45 H 4.587885 6.828270 5.988404 6.993449 6.630633 46 H 4.602636 5.585791 4.437451 5.914122 3.811273 47 H 2.673005 8.952801 7.771767 9.058486 8.128988 48 H 2.673020 8.063459 6.671789 8.275684 6.063791 36 37 38 39 40 36 H 0.000000 37 H 1.774402 0.000000 38 H 3.956039 4.797241 0.000000 39 H 3.077623 4.621707 2.399850 0.000000 40 H 4.995215 6.212477 5.991633 4.955476 0.000000 41 H 4.453547 6.224356 4.735035 2.503606 4.296622 42 H 6.210696 6.993560 4.582558 5.350076 4.206096 43 H 6.844204 5.659198 6.596647 8.270840 9.355914 44 H 7.145293 8.296238 3.771455 4.611193 6.599657 45 H 7.948824 6.662429 7.476690 9.248985 11.191803 46 H 5.522912 4.943395 4.326988 5.919639 9.460065 47 H 9.684604 8.461808 8.848805 10.690230 13.296106 48 H 7.830087 7.198340 6.429522 8.000040 11.895179 41 42 43 44 45 41 H 0.000000 42 H 6.132537 0.000000 43 H 10.429005 7.498048 0.000000 44 H 5.515739 4.167313 9.335044 0.000000 45 H 11.601576 9.297927 2.271582 10.387523 0.000000 46 H 8.400083 7.998248 4.770973 7.636103 4.294254 47 H 13.148802 11.254141 4.707539 11.655518 2.462740 48 H 10.447247 10.229741 6.321738 9.306272 4.958722 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486598 4.300138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893461 0.0618522 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4443436390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000005 -0.000003 -0.000004 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003755 -0.000002486 -0.000007065 2 9 0.000000625 -0.000001955 -0.000000244 3 9 -0.000001011 0.000000817 -0.000000211 4 8 -0.000000882 0.000001529 -0.000002536 5 7 -0.000001836 -0.000002832 0.000003910 6 7 0.000001922 0.000000348 0.000002106 7 7 0.000004198 0.000000492 0.000003460 8 7 0.000002391 -0.000001525 0.000001312 9 7 -0.000002929 0.000000179 0.000000830 10 6 0.000002489 -0.000002493 0.000003943 11 6 -0.000000112 0.000002498 -0.000001413 12 6 -0.000001459 -0.000000293 0.000000967 13 6 -0.000002709 0.000000645 -0.000007270 14 6 -0.000000071 -0.000001859 -0.000004179 15 6 0.000003035 -0.000002260 0.000003069 16 6 -0.000001049 -0.000001466 0.000004054 17 6 0.000001286 0.000002179 0.000000880 18 6 -0.000005690 -0.000000524 -0.000004717 19 6 -0.000000107 -0.000000548 -0.000001482 20 6 -0.000003414 0.000001230 0.000000227 21 6 0.000004391 -0.000003450 0.000002739 22 6 0.000004086 -0.000004281 0.000001467 23 6 0.000002976 0.000002259 -0.000001276 24 6 0.000001612 -0.000000518 -0.000000557 25 6 -0.000007064 0.000001247 0.000007880 26 6 0.000004207 0.000000773 -0.000002631 27 6 -0.000000771 0.000002559 -0.000004606 28 6 -0.000005639 -0.000002583 0.000001937 29 6 0.000000417 0.000000471 0.000003266 30 6 0.000001132 0.000001086 -0.000004046 31 6 0.000001987 0.000006396 -0.000000565 32 1 0.000000551 -0.000001759 -0.000001047 33 1 0.000000038 -0.000001451 0.000001436 34 1 -0.000000331 -0.000002866 0.000001040 35 1 0.000000319 0.000002657 -0.000002097 36 1 0.000000091 0.000001697 -0.000002829 37 1 -0.000000170 0.000001011 -0.000004501 38 1 -0.000000052 0.000002268 0.000002222 39 1 0.000000785 0.000003334 0.000001426 40 1 0.000000662 -0.000001829 0.000000168 41 1 -0.000000190 0.000003637 0.000000151 42 1 -0.000001329 -0.000001712 0.000003075 43 1 0.000001218 -0.000003544 -0.000001946 44 1 -0.000000696 0.000001235 0.000005826 45 1 0.000000341 -0.000002749 -0.000000575 46 1 0.000000516 0.000001891 -0.000000285 47 1 0.000000915 -0.000001153 -0.000000309 48 1 -0.000000925 0.000003694 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007880 RMS 0.000002624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004921 RMS 0.000001036 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= -2.12D-09 DEPred=-2.29D-09 R= 9.27D-01 Trust test= 9.27D-01 RLast= 3.76D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00354 0.00450 0.00544 0.00755 Eigenvalues --- 0.00898 0.01019 0.01301 0.01375 0.01513 Eigenvalues --- 0.01660 0.01730 0.01798 0.02028 0.02087 Eigenvalues --- 0.02099 0.02148 0.02153 0.02177 0.02183 Eigenvalues --- 0.02185 0.02197 0.02205 0.02209 0.02214 Eigenvalues --- 0.02237 0.02250 0.02272 0.02280 0.02295 Eigenvalues --- 0.02414 0.02493 0.02517 0.02549 0.02788 Eigenvalues --- 0.03940 0.04670 0.04890 0.05187 0.05537 Eigenvalues --- 0.05647 0.05726 0.05830 0.06733 0.06984 Eigenvalues --- 0.07315 0.07957 0.08388 0.09260 0.12469 Eigenvalues --- 0.14706 0.15779 0.15953 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16057 0.16120 0.16434 0.16984 Eigenvalues --- 0.17386 0.19385 0.20383 0.21978 0.22341 Eigenvalues --- 0.22669 0.23362 0.23567 0.24017 0.24101 Eigenvalues --- 0.24210 0.24453 0.24841 0.24936 0.25014 Eigenvalues --- 0.25137 0.25295 0.25920 0.25992 0.27056 Eigenvalues --- 0.28279 0.29281 0.29568 0.30404 0.31017 Eigenvalues --- 0.31601 0.32966 0.33749 0.34073 0.34497 Eigenvalues --- 0.34538 0.34583 0.34592 0.34884 0.35263 Eigenvalues --- 0.35432 0.35479 0.35505 0.35541 0.35609 Eigenvalues --- 0.35681 0.35838 0.35892 0.36103 0.36363 Eigenvalues --- 0.37125 0.39656 0.39842 0.41896 0.42563 Eigenvalues --- 0.43028 0.43886 0.45240 0.45806 0.46650 Eigenvalues --- 0.46724 0.47212 0.47390 0.47505 0.47588 Eigenvalues --- 0.48021 0.49370 0.49931 0.50545 0.52758 Eigenvalues --- 0.52938 0.53850 0.55748 0.56659 0.61751 Eigenvalues --- 0.63188 0.65279 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.43845366D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09607489D-03 Quartic linear search produced a step of -0.07976. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29852 -0.00000 -0.00000 -0.00001 -0.00001 3.29851 R2 3.24266 0.00000 -0.00000 0.00001 0.00001 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65807 0.00000 -0.00000 0.00000 0.00000 2.65807 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74088 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53601 -0.00000 0.00000 -0.00000 -0.00000 2.53601 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44826 R11 2.60860 -0.00000 0.00000 -0.00001 -0.00001 2.60860 R12 2.49840 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56113 -0.00000 0.00000 -0.00001 -0.00001 2.56113 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93999 -0.00000 -0.00000 0.00000 0.00000 2.93999 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89466 0.00000 -0.00000 0.00001 0.00001 2.89467 R19 2.89265 0.00000 -0.00000 0.00001 0.00001 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63701 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58561 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61812 -0.00000 -0.00000 0.00000 -0.00000 2.61812 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61874 -0.00000 0.00000 -0.00001 -0.00001 2.61873 R44 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64562 0.00000 -0.00000 0.00000 0.00000 2.64562 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64376 -0.00000 0.00000 -0.00000 -0.00000 2.64376 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 0.00000 0.00000 2.71783 A1 1.56038 0.00000 -0.00000 0.00000 0.00000 1.56038 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 0.00000 0.00000 2.26438 A6 1.95099 0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79273 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 -0.00000 0.00001 0.00001 1.87149 A10 1.90138 0.00000 -0.00000 0.00001 0.00001 1.90138 A11 1.92981 -0.00000 -0.00000 -0.00001 -0.00001 1.92981 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92885 -0.00000 0.00000 -0.00001 -0.00001 1.92884 A15 1.94000 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94812 0.00000 -0.00000 0.00001 0.00001 1.94812 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91296 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88256 -0.00000 0.00000 -0.00001 -0.00001 1.88256 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00001 0.00001 1.89259 A25 1.95311 -0.00000 0.00000 -0.00001 -0.00001 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13309 -0.00000 0.00000 -0.00001 -0.00001 2.13309 A28 2.11483 0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00001 0.00001 2.03527 A30 1.91589 -0.00000 0.00000 -0.00001 -0.00001 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00001 0.00001 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11431 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 A41 2.16012 -0.00000 0.00000 -0.00000 -0.00000 2.16012 A42 2.12730 -0.00000 0.00000 -0.00000 -0.00000 2.12730 A43 2.06193 -0.00000 0.00000 -0.00001 -0.00001 2.06192 A44 2.09393 0.00000 -0.00000 0.00001 0.00001 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A47 2.20461 -0.00000 -0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 A49 2.11508 -0.00000 0.00000 -0.00001 -0.00001 2.11507 A50 2.12564 0.00000 -0.00000 0.00001 0.00001 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A55 2.13932 0.00000 -0.00000 0.00001 0.00001 2.13933 A56 2.21808 -0.00000 0.00000 -0.00001 -0.00001 2.21807 A57 1.92147 -0.00000 0.00000 -0.00001 -0.00000 1.92146 A58 2.11043 0.00000 -0.00000 0.00001 0.00001 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A62 2.13377 0.00000 -0.00000 0.00000 0.00000 2.13377 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08431 0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 -0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12459 A68 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15687 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09934 0.00000 -0.00000 0.00000 0.00000 2.09934 A71 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 A75 2.08723 0.00000 -0.00000 0.00000 0.00000 2.08723 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 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-3.13955 D119 3.13360 -0.00000 -0.00000 0.00000 0.00000 3.13360 D120 -0.00472 -0.00000 -0.00000 0.00000 -0.00000 -0.00472 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.844868D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751459 -1.559943 2.612072 2 9 0 -3.552256 -0.910967 1.745663 3 9 0 -6.943028 -0.983161 -1.477897 4 8 0 -0.785001 0.298146 -1.230199 5 7 0 -2.193052 2.003659 0.778995 6 7 0 1.566544 -1.041455 0.239829 7 7 0 -1.985969 2.739926 -0.332087 8 7 0 -3.815986 3.469156 0.763770 9 7 0 8.688800 0.796499 -1.724892 10 6 0 -1.505405 -0.183524 -0.122269 11 6 0 -0.868987 -1.543398 0.285342 12 6 0 -1.379056 0.831712 1.039062 13 6 0 -2.976891 -0.398798 -0.489387 14 6 0 -0.780934 -2.493038 -0.911971 15 6 0 0.495688 -1.356599 0.897432 16 6 0 -3.934038 -0.757201 0.457692 17 6 0 -3.423538 -0.245735 -1.802527 18 6 0 2.664862 -0.936454 1.069411 19 6 0 -5.270650 -0.959346 0.161919 20 6 0 -4.756542 -0.440033 -2.153112 21 6 0 -3.293513 2.441190 1.410271 22 6 0 2.410098 -1.179456 2.391588 23 6 0 -5.655565 -0.793466 -1.159980 24 6 0 3.969138 -0.574426 0.483274 25 6 0 -2.982790 3.607684 -0.296138 26 6 0 5.153989 -0.668399 1.225040 27 6 0 4.027165 -0.126750 -0.842602 28 6 0 6.370140 -0.314675 0.662700 29 6 0 5.239181 0.227953 -1.415743 30 6 0 6.414231 0.135959 -0.662061 31 6 0 7.674217 0.501882 -1.251121 32 1 0 -1.523708 -1.975426 1.049661 33 1 0 -0.333171 1.138658 1.117557 34 1 0 -1.706436 0.406904 1.987948 35 1 0 -0.117235 -2.072670 -1.668156 36 1 0 -1.769027 -2.648725 -1.351004 37 1 0 -0.384521 -3.459292 -0.592964 38 1 0 -1.019324 1.235606 -1.346968 39 1 0 -2.698080 0.024241 -2.560920 40 1 0 -5.980166 -1.232958 0.932520 41 1 0 -5.100787 -0.322193 -3.173354 42 1 0 -3.660546 1.989118 2.321237 43 1 0 3.088562 -1.148288 3.231091 44 1 0 -3.105153 4.364383 -1.057536 45 1 0 5.132372 -1.032399 2.246552 46 1 0 3.108830 -0.059358 -1.413929 47 1 0 7.285654 -0.390475 1.238399 48 1 0 5.282022 0.576746 -2.441432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437770 0.000000 3 F 8.733021 4.679090 0.000000 4 O 4.536106 4.239742 6.294791 0.000000 5 N 4.972885 3.358114 6.047886 2.988016 0.000000 6 N 2.561393 5.337292 8.681405 3.079818 4.868057 7 N 5.886464 4.483227 6.304498 2.865522 1.348879 8 N 7.040569 4.496570 5.884436 4.818514 2.186739 9 N 9.346842 12.837588 15.734747 9.499789 11.231268 10 C 3.803234 2.864951 5.660821 1.406591 2.463514 11 C 2.835453 3.119686 6.349556 2.386463 3.818174 12 C 3.568399 2.873851 6.370764 2.405648 1.450409 13 C 4.986773 2.364067 4.129029 2.416385 2.827542 14 C 3.954463 4.152854 6.369569 2.809270 5.007367 15 C 1.745496 4.159800 7.817682 2.984152 4.305193 16 C 5.219161 1.352136 3.584910 3.725476 3.279728 17 C 6.216625 3.612306 3.610539 2.754132 3.638423 18 C 2.535676 6.253841 9.939945 4.325968 5.685766 19 C 6.529147 2.337405 2.342309 4.862132 4.316456 20 C 7.368803 4.107618 2.351941 4.143647 4.597864 21 C 5.815083 3.378815 5.778118 4.225796 1.341998 22 C 1.715945 6.003247 10.123854 5.050674 5.824231 23 C 7.474345 3.588938 1.339633 4.991888 4.855155 24 C 3.982020 7.634020 11.094532 5.128276 6.686296 25 C 7.007615 4.991137 6.177046 4.081150 2.086262 26 C 4.701168 8.725171 12.399306 6.498771 7.830573 27 C 4.971827 8.047468 11.021895 4.846412 6.771950 28 C 6.076209 9.999116 13.500722 7.426619 8.872230 29 C 6.289635 9.411748 12.242421 6.027447 7.950352 30 C 6.757442 10.306506 13.428865 7.223437 8.924700 31 C 8.191456 11.705151 14.694238 8.461697 10.185269 32 H 2.791082 2.394264 6.061532 3.303420 4.044057 33 H 3.269931 3.867556 7.411391 2.534279 2.078945 34 H 3.209248 2.280907 6.431661 3.349230 2.061065 35 H 4.397485 4.980269 6.914816 2.501697 5.187872 36 H 4.821231 3.973544 5.436956 3.109172 5.134332 37 H 3.894898 4.690169 7.066000 3.832075 5.915817 38 H 5.159919 4.537388 6.326954 0.973331 2.547010 39 H 6.416293 4.488975 4.495263 2.346425 3.915122 40 H 6.945689 2.580625 2.607606 5.831927 4.984124 41 H 8.321777 5.190504 2.589460 4.773540 5.430061 42 H 5.669763 2.958632 5.834600 4.872457 2.128911 43 H 2.452487 6.809059 11.083079 6.082744 6.621404 44 H 7.964742 5.990588 6.595621 4.684783 3.126946 45 H 4.427675 8.699909 12.636821 6.990956 8.064317 46 H 4.900780 7.421478 10.094422 3.914523 6.097123 47 H 6.778668 10.862253 14.497757 8.467801 9.787176 48 H 7.115430 9.888859 12.361779 6.193018 8.263411 6 7 8 9 10 6 N 0.000000 7 N 5.219797 0.000000 8 N 7.042141 2.254249 0.000000 9 N 7.613457 10.939265 13.027133 0.000000 10 C 3.209989 2.970105 4.412019 10.365841 0.000000 11 C 2.487133 4.469422 5.834329 10.043279 1.555774 12 C 3.581073 2.426865 3.601461 10.440421 1.547694 13 C 4.646242 3.295187 4.151572 11.791673 1.531793 14 C 2.990717 5.401138 6.896912 10.057721 2.546045 15 C 1.295566 4.944882 6.472736 8.867891 2.533825 16 C 5.512229 4.080272 4.239069 12.904019 2.561976 17 C 5.450257 3.625323 4.532141 12.157344 2.550759 18 C 1.380411 6.091814 7.842461 6.862878 4.402060 19 C 6.838131 4.971698 4.699989 14.195397 3.854832 20 C 6.787436 4.593946 4.967353 13.508871 3.841876 21 C 6.092528 2.198800 1.321989 12.494402 3.526348 22 C 2.315318 6.488865 7.938734 7.763498 4.758416 23 C 7.360695 5.161027 5.025416 14.443266 4.321192 24 C 2.459642 6.863894 8.777094 5.388009 5.521785 25 C 6.526729 1.322099 1.355290 12.090083 4.072610 26 C 3.738927 8.063519 9.889013 4.831450 6.811599 27 C 2.839541 6.681036 8.776444 4.833391 5.579555 28 C 4.876635 8.952360 10.866681 3.508773 7.915655 29 C 4.223810 7.725743 9.861628 3.509799 6.879813 30 C 5.069495 8.800733 10.853595 2.596071 7.944438 31 C 6.473676 9.958547 12.036996 1.157859 9.274134 32 H 3.328331 4.935328 5.914367 10.939700 2.141184 33 H 3.021955 2.719792 4.205519 9.465334 2.158579 34 H 3.983223 3.302074 3.914869 11.045266 2.200462 35 H 2.745710 5.332760 7.092732 9.261836 2.808141 36 H 4.029901 5.488426 6.789018 11.017056 2.767039 37 H 3.216541 6.408042 7.849782 10.085542 3.494080 38 H 3.793368 2.056056 4.155151 9.725395 1.936516 39 H 5.212189 3.584654 4.916372 11.443616 2.722620 40 H 7.580853 5.773789 5.178998 15.045235 4.715652 41 H 7.524657 5.210707 5.614800 13.910508 4.717534 42 H 6.390548 3.226151 2.154154 13.049898 3.916085 43 H 3.357917 7.318833 8.664943 7.727007 5.768910 44 H 7.261610 2.101834 2.150319 12.339873 4.910944 45 H 4.091718 8.458759 10.125994 5.636082 7.098732 46 H 2.465375 5.912982 8.071298 5.653782 4.793222 47 H 5.842015 9.911046 11.763011 3.486950 8.898144 48 H 4.859270 7.870984 10.070407 3.488245 7.212884 11 12 13 14 15 11 C 0.000000 12 C 2.543504 0.000000 13 C 2.520630 2.530492 0.000000 14 C 1.530728 3.901057 3.063763 0.000000 15 C 1.507278 2.885035 3.859981 2.489015 0.000000 16 C 3.168967 3.064404 1.393393 3.851127 4.491673 17 C 3.545258 3.662708 1.395442 3.581455 4.887139 18 C 3.670318 4.413683 5.877780 4.268763 2.216171 19 C 4.441957 4.372845 2.449437 4.864463 5.826615 20 C 4.719804 4.818166 2.436563 4.643352 6.142624 21 C 4.797993 2.528510 3.431396 6.004371 5.389272 22 C 3.914221 4.497978 6.158660 4.777205 2.434922 23 C 5.055956 5.075975 2.789400 5.168374 6.510606 24 C 4.938172 5.557814 7.015998 5.309516 3.584435 25 C 5.598207 3.472858 4.011144 6.515077 6.178068 26 C 6.158320 6.705639 8.314034 6.566539 4.720245 27 C 5.220292 5.804010 7.018231 5.359286 4.124509 28 C 7.352355 7.842569 9.418141 7.639549 5.970753 29 C 6.583395 7.084606 8.291850 6.625658 5.510200 30 C 7.534128 8.007073 9.407920 7.664495 6.299913 31 C 8.917972 9.344275 10.716229 8.976310 7.720201 32 H 1.095213 2.810883 2.639349 2.160472 2.117565 33 H 2.858864 1.092818 3.454750 4.184338 2.638516 34 H 2.721005 1.089966 2.898345 4.204254 3.024652 35 H 2.159031 4.166132 3.516955 1.090422 2.733254 36 H 2.170126 4.240040 2.695086 1.092390 3.442962 37 H 2.162587 4.697375 4.012198 1.092042 2.723485 38 H 3.226438 2.446564 2.690500 3.761494 3.748616 39 H 3.728845 3.918125 2.132592 3.568077 4.905821 40 H 5.161333 5.044247 3.425975 5.658796 6.477129 41 H 5.600183 5.738225 3.423519 5.337374 6.997273 42 H 4.941289 2.861601 3.750885 6.231815 5.522257 43 H 4.949317 5.355838 7.154957 5.826347 3.494618 44 H 6.457990 4.455883 4.798660 7.242058 7.036874 45 H 6.334334 6.879799 8.581781 6.861263 4.839842 46 H 4.573066 5.191560 6.164901 4.615736 3.722061 47 H 8.290701 8.752752 10.406976 8.608990 6.866826 48 H 7.054447 7.519894 8.542354 6.965792 6.147750 16 17 18 19 20 16 C 0.000000 17 C 2.372930 0.000000 18 C 6.629617 6.767106 0.000000 19 C 1.383790 2.789285 7.987266 0.000000 20 C 2.755613 1.391963 8.106067 2.427625 0.000000 21 C 3.398144 4.190291 6.857616 4.126875 4.810363 22 C 6.645774 7.245256 1.368249 8.000860 8.518319 23 C 2.362590 2.386383 8.615111 1.386757 1.385449 24 C 7.905331 7.744971 1.475045 9.253384 9.116253 25 C 4.530492 4.160805 7.376305 5.128536 4.793596 26 C 9.120798 9.105975 2.508352 10.482747 10.472950 27 C 8.091291 7.513227 2.483402 9.388910 8.886455 28 C 10.315714 10.099417 3.779036 11.669378 11.478134 29 C 9.414257 8.684277 3.762838 10.693701 10.045117 30 C 10.446926 9.911007 4.266830 11.764994 11.284554 31 C 11.800717 11.136568 5.705026 13.103490 12.498982 32 H 2.764813 3.838771 4.315550 3.982471 4.802749 33 H 4.122614 4.471443 3.646451 5.449180 5.723264 34 H 2.942624 4.212134 4.664394 4.231388 5.212372 35 H 4.562639 3.779866 4.065135 5.580891 4.942049 36 H 3.396545 2.952226 5.333822 4.171846 3.800913 37 H 4.583040 4.585370 4.292661 5.540202 5.537559 38 H 3.965305 2.860446 4.912225 5.016805 4.174258 39 H 3.354142 1.083668 6.547013 3.872908 2.149215 40 H 2.153705 3.871877 8.651194 1.082636 3.412786 41 H 3.838623 2.167528 8.870382 3.399833 1.083183 42 H 3.330145 4.696400 7.080736 3.993561 5.207858 43 H 7.560529 8.280058 2.212975 8.906848 9.541327 44 H 5.404960 4.680766 8.118857 5.875248 5.197094 45 H 9.245299 9.498288 2.735594 10.610085 10.839675 46 H 7.320652 6.546570 2.670840 8.573737 7.909196 47 H 11.252800 11.133507 4.656004 12.615197 12.510767 48 H 9.752954 8.767636 4.633068 10.977063 10.094044 21 22 23 24 25 21 C 0.000000 22 C 6.826656 0.000000 23 C 4.759042 8.821426 0.000000 24 C 7.918293 2.537387 9.766431 0.000000 25 C 2.090236 7.695701 5.221118 8.150265 0.000000 26 C 9.003563 3.025054 11.070250 1.401043 9.316976 27 C 8.078494 3.766043 9.710845 1.400617 7.961412 28 C 10.076698 4.406681 12.172469 2.421668 10.187324 29 C 9.256978 4.947755 10.945510 2.421381 8.959737 30 C 10.190630 5.204630 12.115764 2.791938 10.024509 31 C 11.451420 6.618699 13.392884 4.230151 11.141355 32 H 4.771661 4.231922 4.832369 5.696925 5.925471 33 H 3.247445 3.810817 6.103127 4.674059 3.887815 34 H 2.644020 4.430047 5.190950 5.953083 4.134141 35 H 6.319840 4.864850 5.706812 4.855083 6.508476 36 H 5.987982 5.799210 4.310877 6.371329 6.459769 37 H 6.876836 4.681357 5.933974 5.332456 7.535334 38 H 3.771967 5.618742 5.064270 5.613444 3.253644 39 H 4.686848 7.215934 3.373129 7.353728 4.248689 40 H 4.576649 8.516353 2.162654 9.981189 5.824575 41 H 5.649083 9.387059 2.140923 9.782540 5.311140 42 H 1.081176 6.848177 4.882801 8.256024 3.151153 43 H 7.545238 1.079838 9.791178 2.941978 8.480679 44 H 3.134361 8.546847 5.754868 8.764218 1.080413 45 H 9.152089 2.730099 11.315527 2.161482 9.687698 46 H 7.430938 4.028003 8.798752 2.145881 7.197533 47 H 10.952929 5.071823 13.167756 3.406367 11.125692 48 H 9.583922 5.889845 11.097316 3.406283 9.060684 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385774 2.791197 0.000000 29 C 2.790061 1.386826 2.427641 0.000000 30 C 2.407562 2.408256 1.400003 1.399016 0.000000 31 C 3.721892 3.723312 2.455625 2.455919 1.438212 32 H 6.806668 6.149021 8.075932 7.527932 8.390401 33 H 5.778056 4.945301 6.874114 6.188545 7.049814 34 H 6.985968 6.416462 8.216328 7.736843 8.546415 35 H 6.174818 4.652333 7.114034 5.835046 6.967807 36 H 7.647604 6.341504 8.703381 7.575912 8.671495 37 H 6.462919 5.534539 7.555842 6.774862 7.691140 38 H 6.953435 5.251423 7.813214 6.339477 7.545599 39 H 8.744612 6.942934 9.630120 8.022034 9.308725 40 H 11.152296 10.223572 12.387337 11.555187 12.571305 41 H 11.163609 9.422851 12.095352 10.502704 11.794582 42 H 9.271466 8.578325 10.424628 9.811822 10.669367 43 H 2.918994 4.303428 4.249741 5.302101 5.278826 44 H 9.937428 8.431276 10.706726 9.320207 10.423753 45 H 1.084643 3.403609 2.134428 3.874571 3.386481 46 H 3.393784 1.083649 3.874754 2.149638 3.395458 47 H 2.149748 3.875290 1.084132 3.408076 2.155982 48 H 3.874248 2.150774 3.407971 1.084218 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374627 3.334592 0.000000 34 H 9.924578 2.566957 1.782948 0.000000 35 H 8.216384 3.061724 4.256694 4.694779 0.000000 36 H 9.955459 2.505335 4.743389 4.526520 1.777876 37 H 9.003739 2.489543 4.906084 4.832809 1.774880 38 H 8.724975 4.038436 2.560095 3.504360 3.444070 39 H 10.465575 4.291167 4.512861 4.671402 3.443083 40 H 13.936288 4.519402 6.127590 4.697642 6.468585 41 H 12.945069 5.776031 6.578462 6.220309 5.492320 42 H 11.977081 4.679807 3.639170 2.536341 6.705850 43 H 6.621293 5.168736 4.626597 5.191920 5.927414 44 H 11.452126 6.865452 4.777051 5.185848 7.122932 45 H 4.587887 6.828269 5.988345 6.993409 6.630648 46 H 4.602635 5.585786 4.437458 5.914132 3.811241 47 H 2.673012 8.952796 7.771701 9.058440 8.128999 48 H 2.673021 8.063453 6.671771 8.275676 6.063773 36 37 38 39 40 36 H 0.000000 37 H 1.774402 0.000000 38 H 3.956021 4.797246 0.000000 39 H 3.077627 4.621733 2.399856 0.000000 40 H 4.995254 6.212481 5.991646 4.955478 0.000000 41 H 4.453576 6.224386 4.735057 2.503616 4.296626 42 H 6.210699 6.993575 4.582528 5.350004 4.206061 43 H 6.844200 5.659191 6.596689 8.270879 9.355877 44 H 7.145281 8.296238 3.771432 4.611150 6.599716 45 H 7.948851 6.662490 7.476670 9.249014 11.191757 46 H 5.522886 4.943383 4.327016 5.919694 9.460075 47 H 9.684625 8.461863 8.848781 10.690265 13.296065 48 H 7.830070 7.198343 6.429534 8.000098 11.895186 41 42 43 44 45 41 H 0.000000 42 H 6.132453 0.000000 43 H 10.429036 7.498107 0.000000 44 H 5.515726 4.167308 9.335093 0.000000 45 H 11.601609 9.297879 2.271543 10.387448 0.000000 46 H 8.400148 7.998261 4.770995 7.636104 4.294259 47 H 13.148847 11.254079 4.707514 11.655422 2.462735 48 H 10.447322 10.229728 6.321750 9.306238 4.958723 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486595 4.300141 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893467 0.0618525 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4443757306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000004 0.000004 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 -0.000001096 -0.000003960 -0.000005168 2 9 0.000000151 -0.000002267 -0.000001186 3 9 -0.000001018 0.000000980 -0.000000271 4 8 0.000000874 0.000000950 -0.000000787 5 7 0.000000093 0.000000185 0.000004462 6 7 0.000002837 0.000000983 -0.000001186 7 7 0.000000953 -0.000000840 0.000002189 8 7 0.000000061 -0.000000801 0.000001992 9 7 -0.000000269 0.000002141 -0.000000133 10 6 0.000000666 -0.000002150 0.000002284 11 6 -0.000000802 0.000001496 -0.000001733 12 6 -0.000000587 -0.000001083 0.000001686 13 6 -0.000001229 0.000000610 -0.000004373 14 6 0.000000207 -0.000000105 -0.000003439 15 6 0.000000165 -0.000001393 0.000002711 16 6 -0.000001260 -0.000001742 0.000002447 17 6 0.000000814 0.000001973 0.000001009 18 6 -0.000003145 -0.000002118 -0.000003995 19 6 0.000000546 -0.000000583 -0.000000152 20 6 -0.000002531 0.000001727 0.000000612 21 6 0.000002165 -0.000004983 0.000003382 22 6 0.000002060 -0.000002270 0.000000523 23 6 0.000002276 0.000001757 -0.000001605 24 6 0.000000201 -0.000000198 -0.000001442 25 6 -0.000003027 0.000002154 0.000007587 26 6 0.000001952 -0.000000423 -0.000001220 27 6 -0.000000959 0.000001141 -0.000001388 28 6 -0.000001485 -0.000001215 0.000000450 29 6 0.000000681 0.000001756 0.000001097 30 6 0.000000809 0.000001334 -0.000002291 31 6 -0.000000936 0.000003167 0.000000530 32 1 0.000000486 -0.000001230 -0.000002044 33 1 -0.000000045 -0.000001483 0.000001371 34 1 0.000000306 -0.000002552 0.000000761 35 1 0.000000109 0.000002292 -0.000002291 36 1 0.000000146 0.000001793 -0.000002761 37 1 -0.000000016 0.000000896 -0.000004033 38 1 -0.000000209 0.000002049 0.000001862 39 1 0.000000008 0.000002832 0.000000914 40 1 0.000000242 -0.000001696 -0.000000451 41 1 -0.000000245 0.000003518 0.000000272 42 1 -0.000000425 -0.000002217 0.000003115 43 1 0.000000418 -0.000003519 -0.000001752 44 1 -0.000000283 0.000000965 0.000005586 45 1 0.000000392 -0.000002217 -0.000001738 46 1 0.000000240 0.000001969 -0.000000219 47 1 0.000000374 -0.000001011 -0.000001014 48 1 -0.000000667 0.000003389 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007587 RMS 0.000001988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002843 RMS 0.000000548 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= -7.10D-10 DEPred=-5.84D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.35D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00219 0.00304 0.00427 0.00531 0.00755 Eigenvalues --- 0.00890 0.00996 0.01302 0.01401 0.01523 Eigenvalues --- 0.01627 0.01800 0.01827 0.02057 0.02090 Eigenvalues --- 0.02097 0.02148 0.02153 0.02182 0.02184 Eigenvalues --- 0.02190 0.02198 0.02205 0.02209 0.02215 Eigenvalues --- 0.02236 0.02256 0.02273 0.02281 0.02294 Eigenvalues --- 0.02414 0.02501 0.02525 0.02781 0.02804 Eigenvalues --- 0.03992 0.04870 0.05043 0.05214 0.05564 Eigenvalues --- 0.05644 0.05727 0.05831 0.06715 0.07040 Eigenvalues --- 0.07470 0.08077 0.08388 0.09254 0.12473 Eigenvalues --- 0.14734 0.15239 0.15860 0.15958 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16016 0.16065 0.16167 0.16226 0.16994 Eigenvalues --- 0.17453 0.19186 0.20388 0.21831 0.22148 Eigenvalues --- 0.22529 0.22779 0.23460 0.23923 0.24135 Eigenvalues --- 0.24255 0.24455 0.24805 0.24963 0.24994 Eigenvalues --- 0.25128 0.25269 0.25914 0.26016 0.27340 Eigenvalues --- 0.28476 0.28514 0.29334 0.30312 0.31142 Eigenvalues --- 0.31644 0.32855 0.33830 0.34037 0.34493 Eigenvalues --- 0.34528 0.34570 0.34619 0.34894 0.35182 Eigenvalues --- 0.35464 0.35480 0.35524 0.35579 0.35628 Eigenvalues --- 0.35648 0.35708 0.35909 0.36107 0.36336 Eigenvalues --- 0.37046 0.39734 0.40225 0.41895 0.42675 Eigenvalues --- 0.43040 0.43941 0.44471 0.45899 0.46209 Eigenvalues --- 0.46655 0.46858 0.47269 0.47480 0.47637 Eigenvalues --- 0.48064 0.48922 0.49557 0.50894 0.52312 Eigenvalues --- 0.52886 0.53848 0.54861 0.56685 0.61549 Eigenvalues --- 0.63590 0.66977 1.30490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.93570857D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18736941D-03 Quartic linear search produced a step of 0.57013. Iteration 1 RMS(Cart)= 0.00013075 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 3.29851 -0.00000 -0.00000 -0.00001 -0.00001 3.29850 R2 3.24267 0.00000 0.00000 0.00000 0.00001 3.24267 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65807 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00001 2.53600 R10 2.44826 0.00000 -0.00000 0.00000 -0.00000 2.44826 R11 2.60860 -0.00000 -0.00000 -0.00000 -0.00001 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00001 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56113 -0.00000 -0.00000 -0.00000 -0.00001 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18803 R16 2.93999 -0.00000 0.00000 -0.00001 -0.00001 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89467 0.00000 0.00000 0.00001 0.00001 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63313 0.00000 0.00000 0.00000 0.00000 2.63313 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61812 -0.00000 -0.00000 -0.00000 -0.00000 2.61812 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00001 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64562 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64376 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71783 A1 1.56038 0.00000 0.00000 0.00000 0.00000 1.56038 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87656 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00001 1.79155 A9 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00001 1.90139 A11 1.92981 0.00000 -0.00001 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 -0.00000 -0.00001 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00001 -0.00001 1.93999 A16 1.94812 0.00000 0.00000 0.00000 0.00001 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00001 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88256 -0.00000 -0.00000 -0.00000 -0.00001 1.88255 A21 1.92801 0.00000 -0.00000 0.00001 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00001 1.89260 A25 1.95310 -0.00000 -0.00000 -0.00001 -0.00001 1.95309 A26 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13309 -0.00000 -0.00000 -0.00000 -0.00001 2.13308 A28 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00001 2.03528 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00001 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00001 1.91912 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16012 -0.00000 -0.00000 -0.00000 -0.00001 2.16011 A42 2.12730 -0.00000 -0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 -0.00000 -0.00001 2.06191 A44 2.09394 0.00000 0.00001 0.00001 0.00001 2.09395 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00001 2.11506 A50 2.12565 0.00000 0.00000 0.00000 0.00001 2.12566 A51 2.06745 -0.00000 -0.00000 -0.00000 -0.00000 2.06744 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13933 0.00000 0.00000 0.00001 0.00001 2.13934 A56 2.21807 -0.00000 -0.00001 -0.00001 -0.00001 2.21806 A57 1.92146 -0.00000 -0.00000 -0.00000 -0.00001 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A59 2.25125 0.00000 -0.00000 0.00000 0.00000 2.25125 A60 2.06694 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 A61 2.08247 0.00000 -0.00000 -0.00000 -0.00000 2.08247 A62 2.13377 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00170 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12460 A68 2.15687 0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09934 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10502 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08723 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00001 2.08816 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00001 2.10339 A80 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00001 2.09958 A82 2.09099 0.00000 0.00000 0.00000 0.00001 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14144 0.00000 0.00002 -0.00001 0.00001 3.14145 D1 0.00631 0.00000 -0.00001 0.00003 0.00002 0.00633 D2 -3.13607 0.00000 -0.00001 0.00002 0.00002 -3.13606 D3 -0.00639 -0.00000 0.00001 -0.00004 -0.00002 -0.00642 D4 3.12608 -0.00000 0.00001 -0.00001 0.00000 3.12608 D5 -2.89208 0.00000 0.00003 0.00005 0.00008 -2.89200 D6 -0.81319 0.00000 0.00003 0.00005 0.00008 -0.81311 D7 1.30976 0.00000 0.00003 0.00005 0.00008 1.30984 D8 3.02890 -0.00000 -0.00000 0.00003 0.00003 3.02893 D9 0.01458 0.00000 -0.00001 0.00002 0.00000 0.01458 D10 -1.02098 -0.00000 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-0.00001 0.00003 0.00003 -0.00733 D29 3.13971 -0.00000 0.00000 -0.00000 0.00000 3.13971 D30 -0.91950 0.00000 0.00002 0.00003 0.00005 -0.91945 D31 1.23165 -0.00000 0.00002 0.00003 0.00004 1.23169 D32 -3.00162 -0.00000 0.00002 0.00003 0.00004 -3.00158 D33 -2.98551 0.00000 0.00001 0.00003 0.00004 -2.98547 D34 -0.83436 0.00000 0.00001 0.00002 0.00004 -0.83433 D35 1.21555 0.00000 0.00001 0.00003 0.00004 1.21559 D36 1.17441 0.00000 0.00001 0.00003 0.00004 1.17446 D37 -2.95762 -0.00000 0.00001 0.00003 0.00004 -2.95758 D38 -0.90771 -0.00000 0.00001 0.00003 0.00004 -0.90767 D39 1.29185 0.00000 -0.00002 -0.00002 -0.00004 1.29181 D40 -0.78863 0.00000 -0.00002 -0.00003 -0.00005 -0.78867 D41 -2.89923 0.00000 -0.00002 -0.00003 -0.00005 -2.89928 D42 -2.94381 -0.00000 -0.00001 -0.00003 -0.00004 -2.94385 D43 1.25890 -0.00000 -0.00001 -0.00003 -0.00004 1.25886 D44 -0.85170 -0.00000 -0.00001 -0.00003 -0.00004 -0.85174 D45 -0.83169 -0.00000 -0.00001 -0.00003 -0.00004 -0.83173 D46 -2.91217 -0.00000 -0.00001 -0.00003 -0.00004 -2.91221 D47 1.26042 0.00000 -0.00001 -0.00003 -0.00004 1.26037 D48 -3.03930 -0.00000 -0.00000 -0.00002 -0.00002 -3.03933 D49 0.10463 -0.00000 -0.00001 -0.00003 -0.00004 0.10458 D50 1.18609 0.00000 -0.00000 -0.00002 -0.00002 1.18607 D51 -1.95317 0.00000 -0.00001 -0.00003 -0.00004 -1.95321 D52 -0.93263 0.00000 -0.00000 -0.00002 -0.00002 -0.93265 D53 2.21130 -0.00000 -0.00001 -0.00003 -0.00004 2.21126 D54 1.10810 0.00000 0.00001 0.00004 0.00005 1.10814 D55 -0.99260 0.00000 0.00001 0.00004 0.00005 -0.99255 D56 -3.08600 0.00000 0.00001 0.00004 0.00005 -3.08595 D57 -1.05891 -0.00000 0.00001 0.00004 0.00004 -1.05886 D58 3.12358 0.00000 0.00001 0.00004 0.00005 3.12363 D59 1.03018 0.00000 0.00001 0.00004 0.00005 1.03023 D60 -3.12624 0.00000 0.00001 0.00004 0.00005 -3.12619 D61 1.05625 0.00000 0.00001 0.00004 0.00006 1.05631 D62 -1.03715 0.00000 0.00001 0.00004 0.00005 -1.03710 D63 1.86220 0.00000 0.00001 0.00005 0.00007 1.86227 D64 -1.28026 0.00000 0.00002 0.00004 0.00006 -1.28021 D65 -2.25869 0.00000 0.00001 0.00005 0.00006 -2.25863 D66 0.88202 -0.00000 0.00002 0.00004 0.00005 0.88208 D67 -0.17274 0.00000 0.00001 0.00005 0.00006 -0.17268 D68 2.96797 0.00000 0.00001 0.00004 0.00005 2.96803 D69 0.00817 0.00000 -0.00000 -0.00000 -0.00000 0.00817 D70 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D71 -3.13565 0.00000 0.00001 0.00001 0.00001 -3.13564 D72 -0.00252 0.00000 0.00001 0.00001 0.00001 -0.00251 D73 3.13950 0.00000 0.00000 0.00001 0.00001 3.13951 D74 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D75 0.00012 0.00000 -0.00001 -0.00000 -0.00001 0.00011 D76 -3.13242 -0.00000 -0.00001 -0.00000 -0.00001 -3.13243 D77 3.13631 -0.00000 -0.00000 -0.00000 -0.00001 3.13630 D78 -0.00343 -0.00000 -0.00000 -0.00000 -0.00001 -0.00344 D79 0.00305 -0.00000 -0.00000 -0.00000 -0.00001 0.00305 D80 -3.13669 -0.00000 -0.00000 -0.00000 -0.00001 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 0.00001 0.00000 0.00001 3.13393 D84 -0.00752 -0.00000 0.00000 -0.00000 0.00000 -0.00752 D85 0.00556 0.00000 -0.00001 0.00003 0.00002 0.00558 D86 -3.12597 0.00000 -0.00001 0.00000 -0.00001 -3.12598 D87 3.13858 0.00000 -0.00000 0.00003 0.00002 3.13860 D88 0.00705 -0.00000 0.00000 -0.00001 -0.00000 0.00704 D89 -2.95398 -0.00000 -0.00003 -0.00017 -0.00020 -2.95418 D90 0.18779 -0.00000 -0.00003 -0.00017 -0.00020 0.18759 D91 0.19651 -0.00000 -0.00005 -0.00016 -0.00021 0.19630 D92 -2.94490 -0.00000 -0.00005 -0.00016 -0.00021 -2.94511 D93 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 -0.00000 0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00001 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00001 3.14046 D101 -3.13297 -0.00000 -0.00000 -0.00000 -0.00001 -3.13297 D102 0.02237 -0.00000 -0.00000 -0.00001 -0.00001 0.02235 D103 0.00845 -0.00000 -0.00000 -0.00001 -0.00001 0.00844 D104 -3.11940 -0.00000 -0.00000 -0.00001 -0.00001 -3.11942 D105 3.13462 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13737 0.00000 -0.00000 0.00000 0.00000 3.13737 D109 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00447 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12355 0.00000 0.00000 0.00001 0.00001 3.12356 D112 -0.01124 0.00000 -0.00000 0.00001 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00017 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00001 -0.00001 -3.13956 D119 3.13360 0.00000 0.00000 0.00001 0.00001 3.13361 D120 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D121 0.00285 0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00001 0.00001 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00198 0.00000 0.00000 0.00000 0.00001 -0.00197 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000746 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-2.875467D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751440 -1.560150 2.612006 2 9 0 -3.552203 -0.911032 1.745680 3 9 0 -6.943097 -0.983099 -1.477754 4 8 0 -0.785032 0.298084 -1.230267 5 7 0 -2.192965 2.003647 0.778951 6 7 0 1.566524 -1.041472 0.239809 7 7 0 -1.985837 2.739928 -0.332116 8 7 0 -3.815825 3.469221 0.763737 9 7 0 8.688758 0.796669 -1.724811 10 6 0 -1.505409 -0.183570 -0.122309 11 6 0 -0.869002 -1.543450 0.285286 12 6 0 -1.379018 0.831666 1.039016 13 6 0 -2.976915 -0.398821 -0.489385 14 6 0 -0.780949 -2.493067 -0.912049 15 6 0 0.495672 -1.356676 0.897389 16 6 0 -3.934030 -0.757232 0.457727 17 6 0 -3.423610 -0.245707 -1.802501 18 6 0 2.664835 -0.936507 1.069398 19 6 0 -5.270655 -0.959351 0.161997 20 6 0 -4.756632 -0.439976 -2.153040 21 6 0 -3.293403 2.441223 1.410229 22 6 0 2.410073 -1.179593 2.391562 23 6 0 -5.655618 -0.793427 -1.159883 24 6 0 3.969109 -0.574427 0.483281 25 6 0 -2.982610 3.607744 -0.296151 26 6 0 5.153933 -0.668199 1.225120 27 6 0 4.027164 -0.126905 -0.842646 28 6 0 6.370078 -0.314437 0.662801 29 6 0 5.239179 0.227836 -1.415765 30 6 0 6.414201 0.136042 -0.662014 31 6 0 7.674180 0.502017 -1.251053 32 1 0 -1.523727 -1.975490 1.049595 33 1 0 -0.333121 1.138569 1.117519 34 1 0 -1.706423 0.406867 1.987899 35 1 0 -0.117206 -2.072704 -1.668197 36 1 0 -1.769035 -2.648694 -1.351119 37 1 0 -0.384591 -3.459348 -0.593056 38 1 0 -1.019287 1.235567 -1.346993 39 1 0 -2.698171 0.024288 -2.560906 40 1 0 -5.980141 -1.232977 0.932622 41 1 0 -5.100917 -0.322096 -3.173264 42 1 0 -3.660478 1.989157 2.321182 43 1 0 3.088534 -1.148472 3.231069 44 1 0 -3.104934 4.364464 -1.057534 45 1 0 5.132298 -1.032064 2.246681 46 1 0 3.108856 -0.059664 -1.414032 47 1 0 7.285568 -0.390080 1.238562 48 1 0 5.282038 0.576510 -2.441494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437704 0.000000 3 F 8.732985 4.679090 0.000000 4 O 4.536171 4.239747 6.294795 0.000000 5 N 4.972954 3.358190 6.047902 2.988005 0.000000 6 N 2.561387 5.337230 8.681422 3.079830 4.867975 7 N 5.886528 4.483329 6.304589 2.865521 1.348881 8 N 7.040639 4.496702 5.884494 4.818493 2.186736 9 N 9.346850 12.837511 15.734787 9.499783 11.231096 10 C 3.803265 2.864952 5.660824 1.406593 2.463518 11 C 2.835443 3.119659 6.349562 2.386462 3.818177 12 C 3.568464 2.873865 6.370752 2.405655 1.450408 13 C 4.986778 2.364071 4.129025 2.416389 2.827562 14 C 3.954430 4.152855 6.369623 2.809236 5.007365 15 C 1.745489 4.159746 7.817682 2.984184 4.305179 16 C 5.219122 1.352136 3.584910 3.725480 3.279778 17 C 6.216646 3.612310 3.610540 2.754134 3.638403 18 C 2.535676 6.253764 9.939946 4.325999 5.685692 19 C 6.529100 2.337406 2.342308 4.862135 4.316499 20 C 7.368807 4.107623 2.351941 4.143651 4.597853 21 C 5.815154 3.378922 5.778122 4.225777 1.341994 22 C 1.715949 6.003167 10.123833 5.050730 5.824216 23 C 7.474316 3.588939 1.339635 4.991889 4.855168 24 C 3.982024 7.633943 11.094544 5.128293 6.686183 25 C 7.007684 4.991276 6.177174 4.081148 2.086267 26 C 4.701167 8.725064 12.399307 6.498764 7.830372 27 C 4.971839 8.047427 11.021936 4.846453 6.771915 28 C 6.076207 9.999010 13.500730 7.426607 8.872018 29 C 6.289645 9.411703 12.242470 6.027476 7.950286 30 C 6.757450 10.306432 13.428898 7.223443 8.924552 31 C 8.191464 11.705075 14.694276 8.461696 10.185105 32 H 2.791061 2.394226 6.061510 3.303420 4.044089 33 H 3.269992 3.867549 7.411390 2.534313 2.078944 34 H 3.209324 2.280884 6.431603 3.349237 2.061064 35 H 4.397430 4.980285 6.914933 2.501682 5.187865 36 H 4.821212 3.973578 5.437017 3.109078 5.134315 37 H 3.894861 4.690135 7.066010 3.832061 5.915820 38 H 5.159960 4.537419 6.327013 0.973331 2.546979 39 H 6.416330 4.488973 4.495269 2.346415 3.915065 40 H 6.945615 2.580620 2.607611 5.831928 4.984180 41 H 8.321792 5.190508 2.589461 4.773544 5.430034 42 H 5.669849 2.958720 5.834536 4.872444 2.128915 43 H 2.452494 6.808975 11.083049 6.082809 6.621402 44 H 7.964811 5.990736 6.595796 4.684787 3.126951 45 H 4.427669 8.699782 12.636810 6.990941 8.064072 46 H 4.900801 7.421476 10.094481 3.914603 6.097190 47 H 6.778660 10.862128 14.497756 8.467778 9.786917 48 H 7.115441 9.888833 12.361841 6.193056 8.263393 6 7 8 9 10 6 N 0.000000 7 N 5.219708 0.000000 8 N 7.042055 2.254245 0.000000 9 N 7.613456 10.939051 13.026896 0.000000 10 C 3.209969 2.970130 4.412027 10.365806 0.000000 11 C 2.487134 4.469433 5.834343 10.043278 1.555770 12 C 3.581005 2.426870 3.601459 10.440310 1.547694 13 C 4.646242 3.295256 4.151606 11.791667 1.531799 14 C 2.990742 5.401140 6.896928 10.057749 2.546038 15 C 1.295565 4.944869 6.472724 8.867891 2.533829 16 C 5.512203 4.080372 4.239165 12.903987 2.561978 17 C 5.450295 3.625361 4.532119 12.157387 2.550764 18 C 1.380407 6.091729 7.842374 6.862882 4.402047 19 C 6.838115 4.971805 4.700093 14.195383 3.854834 20 C 6.787476 4.594003 4.967346 13.508930 3.841882 21 C 6.092449 2.198799 1.321990 12.494207 3.526349 22 C 2.315317 6.488843 7.938709 7.763507 4.758425 23 C 7.360706 5.161113 5.025467 14.443292 4.321194 24 C 2.459639 6.863760 8.776956 5.388011 5.521763 25 C 6.526644 1.322103 1.355285 12.089833 4.072641 26 C 3.738940 8.063288 9.888765 4.831452 6.811554 27 C 2.839523 6.680985 8.776393 4.833391 5.579558 28 C 4.876642 8.952113 10.866411 3.508779 7.915606 29 C 4.223798 7.725656 9.861537 3.509797 6.879808 30 C 5.069496 8.800550 10.853399 2.596070 7.944410 31 C 6.473677 9.958344 12.036773 1.157858 9.274101 32 H 3.328332 4.935366 5.914416 10.939701 2.141185 33 H 3.021855 2.719791 4.205512 9.465202 2.158584 34 H 3.983175 3.302077 3.914865 11.045178 2.200455 35 H 2.745701 5.332759 7.092744 9.261831 2.808150 36 H 4.029910 5.488408 6.789024 11.017061 2.767004 37 H 3.216619 6.408050 7.849798 10.085645 3.494075 38 H 3.793319 2.056039 4.155119 9.725304 1.936521 39 H 5.212243 3.584637 4.916296 11.443679 2.722616 40 H 7.580819 5.773906 5.179136 15.045199 4.715650 41 H 7.524716 5.210743 5.614759 13.910600 4.717541 42 H 6.390491 3.226153 2.154149 13.049740 3.916084 43 H 3.357916 7.318824 8.664929 7.727019 5.768925 44 H 7.261527 2.101839 2.150315 12.339594 4.910982 45 H 4.091744 8.458484 10.125690 5.636082 7.098677 46 H 2.465345 5.913050 8.071364 5.653778 4.793260 47 H 5.842027 9.910748 11.762678 3.486961 8.898084 48 H 4.859249 7.870951 10.070373 3.488244 7.212890 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530492 0.000000 14 C 1.530731 3.901050 3.063785 0.000000 15 C 1.507278 2.885024 3.859986 2.489018 0.000000 16 C 3.168955 3.064406 1.393395 3.851146 4.491648 17 C 3.545281 3.662692 1.395440 3.581507 4.887170 18 C 3.670316 4.413627 5.877777 4.268776 2.216168 19 C 4.441951 4.372842 2.449436 4.864496 5.826594 20 C 4.719826 4.818151 2.436561 4.643414 6.142650 21 C 4.798003 2.528506 3.431406 6.004383 5.389261 22 C 3.914220 4.497972 6.158661 4.777204 2.434921 23 C 5.055961 5.075962 2.789395 5.168423 6.510605 24 C 4.938170 5.557733 7.015994 5.309537 3.584433 25 C 5.598232 3.472865 4.011226 6.515101 6.178062 26 C 6.158335 6.705495 8.314011 6.566617 4.720254 27 C 5.220275 5.803991 7.018252 5.359244 4.124499 28 C 7.352365 7.842421 9.418118 7.639619 5.970757 29 C 6.583381 7.084567 8.291869 6.625632 5.510192 30 C 7.534129 8.006975 9.407919 7.664523 6.299914 31 C 8.917972 9.344168 10.716225 8.976339 7.720202 32 H 1.095213 2.810903 2.639338 2.160475 2.117562 33 H 2.858847 1.092818 3.454759 4.184313 2.638485 34 H 2.721011 1.089966 2.898314 4.204262 3.024652 35 H 2.159028 4.166118 3.517019 1.090422 2.733230 36 H 2.170126 4.240020 2.695086 1.092390 3.442964 37 H 2.162592 4.697377 4.012196 1.092041 2.723512 38 H 3.226430 2.446545 2.690543 3.761475 3.748609 39 H 3.728870 3.918095 2.132585 3.568130 4.905864 40 H 5.161316 5.044245 3.425972 5.658819 6.477090 41 H 5.600213 5.738206 3.423518 5.337447 6.997312 42 H 4.941308 2.861607 3.750865 6.231838 5.522261 43 H 4.949317 5.355843 7.154959 5.826342 3.494617 44 H 6.458019 4.455892 4.798757 7.242086 7.036869 45 H 6.334365 6.879620 8.581748 6.861384 4.839862 46 H 4.573035 5.191621 6.164950 4.615628 3.722047 47 H 8.290717 8.752572 10.406942 8.609087 6.866832 48 H 7.054421 7.519889 8.542383 6.965725 6.147735 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629579 6.767140 0.000000 19 C 1.383790 2.789286 7.987234 0.000000 20 C 2.755618 1.391964 8.106098 2.427626 0.000000 21 C 3.398203 4.190249 6.857538 4.126926 4.810326 22 C 6.645732 7.245286 1.368252 8.000816 8.518339 23 C 2.362590 2.386381 8.615109 1.386756 1.385448 24 C 7.905295 7.745008 1.475047 9.253358 9.116294 25 C 4.530623 4.160848 7.376217 5.128685 4.793665 26 C 9.120740 9.105999 2.508355 10.482702 10.472981 27 C 8.091286 7.513286 2.483406 9.388915 8.886519 28 C 10.315657 10.099444 3.779036 11.669336 11.478170 29 C 9.414250 8.684338 3.762841 10.693707 10.045187 30 C 10.446896 9.911052 4.266836 11.764979 11.284611 31 C 11.800686 11.136612 5.705031 13.103476 12.499041 32 H 2.764783 3.838771 4.315545 3.982442 4.802744 33 H 4.122613 4.471450 3.646368 5.449178 5.723269 34 H 2.942582 4.212092 4.664354 4.231339 5.212322 35 H 4.562693 3.779982 4.065111 5.580968 4.942180 36 H 3.396580 2.952238 5.333826 4.171899 3.800953 37 H 4.583022 4.585399 4.292725 5.540190 5.537589 38 H 3.965348 2.860494 4.912190 5.016856 4.174314 39 H 3.354142 1.083668 6.547066 3.872909 2.149222 40 H 2.153701 3.871879 8.651140 1.082637 3.412790 41 H 3.838628 2.167530 8.870434 3.399834 1.083183 42 H 3.330158 4.696327 7.080682 3.993552 5.207774 43 H 7.560483 8.280087 2.212978 8.906796 9.541343 44 H 5.405108 4.680834 8.118767 5.875425 5.197200 45 H 9.245226 9.498305 2.735598 10.610025 10.839698 46 H 7.320678 6.546650 2.670848 8.573769 7.909277 47 H 11.252728 11.133526 4.656003 12.615142 12.510796 48 H 9.752962 8.767706 4.633070 10.977084 10.094124 21 22 23 24 25 21 C 0.000000 22 C 6.826636 0.000000 23 C 4.759044 8.821408 0.000000 24 C 7.918173 2.537392 9.766438 0.000000 25 C 2.090238 7.695676 5.221236 8.150121 0.000000 26 C 9.003346 3.025042 11.070244 1.401044 9.316720 27 C 8.078455 3.766064 9.710878 1.400618 7.961357 28 C 10.076466 4.406671 12.172468 2.421668 10.187044 29 C 9.256904 4.947771 10.945550 2.421380 8.959639 30 C 10.190467 5.204639 12.115787 2.791942 10.024302 31 C 11.451237 6.618707 13.392909 4.230154 11.141120 32 H 4.771705 4.231915 4.832348 5.696923 5.925527 33 H 3.247438 3.810797 6.103125 4.673949 3.887812 34 H 2.644015 4.430049 5.190894 5.953022 4.134144 35 H 6.319847 4.864815 5.706920 4.855066 6.508498 36 H 5.987988 5.799212 4.310929 6.371335 6.459778 37 H 6.876851 4.681386 5.933982 5.332540 7.535359 38 H 3.771933 5.618745 5.064325 5.613384 3.253633 39 H 4.686767 7.215984 3.373131 7.353786 4.248667 40 H 4.576725 8.516281 2.162659 9.981141 5.824744 41 H 5.649022 9.387095 2.140923 9.782606 5.311181 42 H 1.081176 6.848176 4.882742 8.255934 3.151152 43 H 7.545229 1.079838 9.791155 2.941985 8.480664 44 H 3.134363 8.546820 5.755024 8.764065 1.080414 45 H 9.151820 2.730067 11.315509 2.161485 9.687391 46 H 7.431003 4.028037 8.798807 2.145883 7.197604 47 H 10.952642 5.071803 13.167745 3.406366 11.125350 48 H 9.583899 5.889866 11.097368 3.406281 9.060645 26 27 28 29 30 26 C 0.000000 27 C 2.416250 0.000000 28 C 1.385771 2.791198 0.000000 29 C 2.790057 1.386826 2.427638 0.000000 30 C 2.407562 2.408259 1.400005 1.399014 0.000000 31 C 3.721893 3.723314 2.455630 2.455918 1.438212 32 H 6.806684 6.149003 8.075943 7.527918 8.390403 33 H 5.777867 4.945276 6.873927 6.188497 7.049691 34 H 6.985848 6.416457 8.216205 7.736819 8.546339 35 H 6.174854 4.652255 7.114064 5.834987 6.967800 36 H 7.647670 6.341443 8.703436 7.575862 8.671504 37 H 6.463090 5.534534 7.556004 6.774878 7.691239 38 H 6.953325 5.251416 7.813098 6.339452 7.545521 39 H 8.744659 6.943012 9.630169 8.022114 9.308791 40 H 11.152225 10.223557 12.387269 11.555174 12.571268 41 H 11.163669 9.422937 12.095420 10.502801 11.794668 42 H 9.271285 8.578308 10.424434 9.811774 10.669238 43 H 2.918966 4.303461 4.249723 5.302128 5.278838 44 H 9.937156 8.431215 10.706424 9.320099 10.423526 45 H 1.084644 3.403612 2.134423 3.874568 3.386481 46 H 3.393785 1.083648 3.874753 2.149637 3.395458 47 H 2.149744 3.875291 1.084133 3.408075 2.155986 48 H 3.874245 2.150771 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374497 3.334594 0.000000 34 H 9.924494 2.566986 1.782949 0.000000 35 H 8.216380 3.061723 4.256654 4.694776 0.000000 36 H 9.955467 2.505356 4.743352 4.526524 1.777876 37 H 9.003842 2.489532 4.906074 4.832824 1.774882 38 H 8.724888 4.038438 2.560088 3.504340 3.444064 39 H 10.465640 4.291172 4.512859 4.671355 3.443209 40 H 13.936252 4.519362 6.127581 4.697591 6.468648 41 H 12.945160 5.776032 6.578468 6.220256 5.492471 42 H 11.976933 4.679857 3.639177 2.536346 6.705866 43 H 6.621305 5.168727 4.626594 5.191932 5.927375 44 H 11.451866 6.865510 4.777050 5.185853 7.122960 45 H 4.587888 6.828304 5.988110 6.993253 6.630723 46 H 4.602634 5.585756 4.437535 5.914194 3.811089 47 H 2.673021 8.952815 7.771475 9.058284 8.129055 48 H 2.673021 8.063427 6.671769 8.275681 6.063676 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955960 4.797237 0.000000 39 H 3.077615 4.621775 2.399881 0.000000 40 H 4.995312 6.212455 5.991696 4.955479 0.000000 41 H 4.453617 6.224432 4.735112 2.503628 4.296631 42 H 6.210718 6.993599 4.582498 5.349909 4.206077 43 H 6.844202 5.659212 6.596703 8.270931 9.355793 44 H 7.145293 8.296267 3.771433 4.611151 6.599915 45 H 7.948966 6.662724 7.476539 9.249055 11.191667 46 H 5.522758 4.943281 4.327087 5.919791 9.460090 47 H 9.684711 8.462067 8.848640 10.690309 13.295980 48 H 7.829974 7.198303 6.429540 8.000184 11.895191 41 42 43 44 45 41 H 0.000000 42 H 6.132348 0.000000 43 H 10.429070 7.498118 0.000000 44 H 5.515805 4.167305 9.335075 0.000000 45 H 11.601662 9.297647 2.271462 10.387124 0.000000 46 H 8.400246 7.998335 4.771045 7.636176 4.294263 47 H 13.148910 11.253832 4.707476 11.655053 2.462725 48 H 10.447427 10.229724 6.321787 9.306194 4.958721 46 47 48 46 H 0.000000 47 H 4.958866 0.000000 48 H 2.486588 4.300144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893434 0.0618533 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4431857544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000013 0.000006 Rot= 1.000000 -0.000005 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1315 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3387 3168. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001196 -0.000002125 2 9 -0.000000092 -0.000002525 -0.000001838 3 9 -0.000000171 0.000001260 -0.000000155 4 8 0.000000632 0.000001819 0.000001267 5 7 0.000001543 0.000001407 0.000002334 6 7 0.000002442 0.000001435 -0.000003908 7 7 0.000001453 0.000000553 0.000003737 8 7 -0.000000551 0.000001876 0.000006439 9 7 0.000001499 0.000003001 -0.000000832 10 6 -0.000001444 -0.000000199 -0.000000035 11 6 -0.000000458 -0.000001280 -0.000002166 12 6 -0.000000603 -0.000001919 0.000001635 13 6 0.000001272 0.000001281 -0.000000260 14 6 0.000000302 0.000001342 -0.000002997 15 6 -0.000002140 -0.000003144 0.000001110 16 6 -0.000001215 -0.000001426 0.000000322 17 6 0.000000436 0.000001868 0.000001220 18 6 -0.000000354 -0.000000562 -0.000001270 19 6 0.000001844 -0.000000631 0.000001495 20 6 -0.000000738 0.000002301 0.000000651 21 6 -0.000002261 -0.000004619 0.000002378 22 6 0.000000405 -0.000004069 -0.000001801 23 6 -0.000000180 0.000001025 -0.000001994 24 6 -0.000000462 0.000000138 -0.000001387 25 6 -0.000001662 -0.000003088 0.000004764 26 6 -0.000000459 -0.000001706 -0.000000324 27 6 -0.000000352 0.000000393 0.000000979 28 6 0.000001975 0.000000046 -0.000000904 29 6 0.000000463 0.000002757 -0.000001404 30 6 -0.000000007 0.000001113 -0.000000624 31 6 -0.000002600 0.000001722 0.000001359 32 1 0.000000498 -0.000000954 -0.000002587 33 1 0.000000069 -0.000001531 0.000001056 34 1 0.000000844 -0.000002369 0.000000719 35 1 -0.000000227 0.000001873 -0.000002382 36 1 0.000000138 0.000001508 -0.000002897 37 1 0.000000183 0.000000663 -0.000003604 38 1 -0.000000524 0.000001269 0.000001461 39 1 -0.000000567 0.000002594 0.000000093 40 1 -0.000000281 -0.000001542 -0.000001211 41 1 -0.000000354 0.000003381 0.000000297 42 1 0.000000649 -0.000002879 0.000003088 43 1 -0.000000119 -0.000004156 -0.000001623 44 1 0.000000178 0.000000777 0.000005638 45 1 0.000000340 -0.000001885 -0.000002539 46 1 -0.000000234 0.000002066 -0.000000191 47 1 -0.000000150 -0.000000896 -0.000001638 48 1 -0.000000250 0.000003109 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006439 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003301 RMS 0.000000501 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.55D-10 DEPred=-2.88D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.30D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00275 0.00426 0.00531 0.00755 Eigenvalues --- 0.00883 0.00977 0.01317 0.01387 0.01521 Eigenvalues --- 0.01610 0.01800 0.01837 0.02089 0.02094 Eigenvalues --- 0.02110 0.02148 0.02153 0.02182 0.02184 Eigenvalues --- 0.02189 0.02201 0.02207 0.02212 0.02218 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02299 Eigenvalues --- 0.02418 0.02501 0.02543 0.02784 0.03537 Eigenvalues --- 0.04078 0.04874 0.05042 0.05211 0.05568 Eigenvalues --- 0.05647 0.05726 0.05845 0.06712 0.06879 Eigenvalues --- 0.07494 0.08087 0.08385 0.09252 0.12497 Eigenvalues --- 0.14689 0.15347 0.15898 0.15957 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16018 0.16061 0.16134 0.16632 0.17050 Eigenvalues --- 0.17462 0.19390 0.20458 0.21640 0.22013 Eigenvalues --- 0.22502 0.22801 0.23468 0.23934 0.24134 Eigenvalues --- 0.24267 0.24472 0.24902 0.24972 0.25023 Eigenvalues --- 0.25157 0.25487 0.25980 0.26101 0.27383 Eigenvalues --- 0.28353 0.28543 0.29414 0.30275 0.31492 Eigenvalues --- 0.32064 0.33041 0.33536 0.34060 0.34513 Eigenvalues --- 0.34545 0.34573 0.34633 0.34870 0.35175 Eigenvalues --- 0.35457 0.35479 0.35526 0.35586 0.35620 Eigenvalues --- 0.35701 0.35779 0.35897 0.36198 0.36275 Eigenvalues --- 0.36986 0.39847 0.40088 0.41895 0.42702 Eigenvalues --- 0.43047 0.43561 0.44474 0.45888 0.46261 Eigenvalues --- 0.46659 0.46848 0.47287 0.47486 0.47647 Eigenvalues --- 0.48109 0.49374 0.49832 0.50509 0.52745 Eigenvalues --- 0.53177 0.53667 0.55200 0.56662 0.61156 Eigenvalues --- 0.64345 0.68017 1.31082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.23710102D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97253 0.02747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29850 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44826 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18803 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63313 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61812 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 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0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 -0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12566 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06744 0.00000 0.00000 -0.00000 -0.00000 2.06744 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 0.00000 2.13935 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11044 A59 2.25125 0.00000 -0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08247 0.00000 0.00000 0.00000 0.00000 2.08247 A62 2.13378 -0.00000 -0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00170 0.00000 0.00000 0.00000 0.00000 2.00170 A67 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12459 A68 2.15687 -0.00000 -0.00000 0.00000 0.00000 2.15687 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09934 -0.00000 -0.00000 0.00000 0.00000 2.09934 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10502 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.08816 -0.00000 -0.00000 -0.00000 -0.00000 2.08816 A79 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09163 0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 -0.00000 0.00001 0.00001 3.14145 D1 0.00633 -0.00000 -0.00000 -0.00002 -0.00002 0.00631 D2 -3.13606 -0.00000 -0.00000 -0.00001 -0.00001 -3.13607 D3 -0.00642 0.00000 0.00000 0.00002 0.00002 -0.00639 D4 3.12608 0.00000 -0.00000 0.00001 0.00001 3.12610 D5 -2.89200 -0.00000 -0.00000 -0.00002 -0.00003 -2.89203 D6 -0.81311 -0.00000 -0.00000 -0.00003 -0.00003 -0.81314 D7 1.30984 -0.00000 -0.00000 -0.00003 -0.00003 1.30981 D8 3.02893 -0.00000 -0.00000 -0.00002 -0.00002 3.02891 D9 0.01458 -0.00000 -0.00000 -0.00000 -0.00000 0.01458 D10 -1.02100 0.00000 0.00000 0.00001 0.00001 -1.02099 D11 1.05515 -0.00000 0.00000 0.00001 0.00001 1.05516 D12 3.12548 0.00000 0.00000 0.00001 0.00001 3.12549 D13 1.96448 -0.00000 -0.00000 -0.00001 -0.00001 1.96448 D14 -2.24255 -0.00000 -0.00000 -0.00001 -0.00001 -2.24256 D15 -0.17222 -0.00000 -0.00000 -0.00001 -0.00001 -0.17223 D16 -0.02047 -0.00000 -0.00000 -0.00002 -0.00002 -0.02048 D17 3.12740 0.00000 0.00000 0.00000 0.00001 3.12741 D18 -3.01890 -0.00000 0.00000 0.00000 0.00000 -3.01890 D19 0.12897 0.00000 0.00000 0.00002 0.00002 0.12900 D20 -0.00430 0.00000 0.00000 0.00002 0.00002 -0.00428 D21 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13457 -0.00000 0.00000 -0.00001 -0.00001 -3.13458 D24 -0.00442 0.00000 0.00000 0.00002 0.00002 -0.00440 D25 3.13184 -0.00000 -0.00000 -0.00001 -0.00001 3.13183 D26 0.01639 0.00000 0.00000 0.00003 0.00003 0.01641 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13183 D28 -0.00733 -0.00000 -0.00000 -0.00003 -0.00003 -0.00736 D29 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91945 -0.00000 -0.00000 -0.00001 -0.00001 -0.91947 D31 1.23169 -0.00000 -0.00000 -0.00001 -0.00001 1.23168 D32 -3.00158 -0.00000 -0.00000 -0.00001 -0.00001 -3.00159 D33 -2.98547 0.00000 -0.00000 -0.00001 -0.00001 -2.98548 D34 -0.83433 0.00000 -0.00000 -0.00001 -0.00001 -0.83433 D35 1.21559 0.00000 -0.00000 -0.00001 -0.00001 1.21558 D36 1.17446 -0.00000 -0.00000 -0.00001 -0.00001 1.17445 D37 -2.95758 -0.00000 -0.00000 -0.00001 -0.00001 -2.95759 D38 -0.90767 -0.00000 -0.00000 -0.00001 -0.00001 -0.90768 D39 1.29181 0.00000 0.00000 0.00002 0.00002 1.29183 D40 -0.78867 0.00000 0.00000 0.00002 0.00002 -0.78865 D41 -2.89928 0.00000 0.00000 0.00002 0.00002 -2.89925 D42 -2.94385 -0.00000 0.00000 0.00001 0.00001 -2.94383 D43 1.25886 0.00000 0.00000 0.00001 0.00002 1.25887 D44 -0.85174 0.00000 0.00000 0.00002 0.00002 -0.85173 D45 -0.83173 0.00000 0.00000 0.00001 0.00002 -0.83171 D46 -2.91221 0.00000 0.00000 0.00002 0.00002 -2.91219 D47 1.26037 0.00000 0.00000 0.00002 0.00002 1.26039 D48 -3.03933 -0.00000 0.00000 -0.00000 -0.00000 -3.03933 D49 0.10458 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95321 -0.00000 0.00000 0.00000 0.00000 -1.95321 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05886 0.00000 -0.00000 -0.00000 -0.00000 -1.05886 D58 3.12363 0.00000 -0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 0.00000 -0.00000 0.00000 -0.00000 1.03023 D60 -3.12619 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0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00558 -0.00000 -0.00000 -0.00002 -0.00002 0.00556 D86 -3.12598 -0.00000 0.00000 -0.00001 -0.00001 -3.12598 D87 3.13860 -0.00000 -0.00000 -0.00001 -0.00001 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00705 D89 -2.95418 -0.00000 0.00001 -0.00003 -0.00002 -2.95420 D90 0.18759 -0.00000 0.00001 -0.00003 -0.00002 0.18757 D91 0.19630 -0.00000 0.00001 -0.00004 -0.00003 0.19627 D92 -2.94511 -0.00000 0.00001 -0.00004 -0.00003 -2.94514 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13297 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02235 -0.00000 0.00000 -0.00001 -0.00001 0.02235 D103 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D104 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D105 3.13463 0.00000 -0.00000 0.00000 0.00000 3.13463 D106 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 -0.00000 0.00000 0.00000 -0.00679 D108 3.13737 0.00000 -0.00000 0.00000 0.00000 3.13737 D109 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12356 0.00000 -0.00000 0.00000 0.00000 3.12356 D112 -0.01123 0.00000 -0.00000 0.00000 0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.150310D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751440 -1.560107 2.612012 2 9 0 -3.552207 -0.911032 1.745667 3 9 0 -6.943084 -0.983089 -1.477786 4 8 0 -0.785017 0.298104 -1.230251 5 7 0 -2.192983 2.003644 0.778974 6 7 0 1.566527 -1.041457 0.239810 7 7 0 -1.985876 2.739925 -0.332096 8 7 0 -3.815866 3.469194 0.763775 9 7 0 8.688772 0.796614 -1.724835 10 6 0 -1.505406 -0.183558 -0.122303 11 6 0 -0.868999 -1.543437 0.285291 12 6 0 -1.379021 0.831671 1.039030 13 6 0 -2.976909 -0.398808 -0.489392 14 6 0 -0.780946 -2.493057 -0.912042 15 6 0 0.495674 -1.356660 0.897393 16 6 0 -3.934029 -0.757227 0.457713 17 6 0 -3.423594 -0.245693 -1.802510 18 6 0 2.664839 -0.936493 1.069398 19 6 0 -5.270651 -0.959346 0.161975 20 6 0 -4.756614 -0.439962 -2.153058 21 6 0 -3.293428 2.441195 1.410257 22 6 0 2.410078 -1.179581 2.391562 23 6 0 -5.655606 -0.793417 -1.159908 24 6 0 3.969115 -0.574424 0.483279 25 6 0 -2.982671 3.607716 -0.296128 26 6 0 5.153936 -0.668175 1.225124 27 6 0 4.027175 -0.126935 -0.842659 28 6 0 6.370084 -0.314426 0.662801 29 6 0 5.239192 0.227793 -1.415783 30 6 0 6.414210 0.136019 -0.662026 31 6 0 7.674191 0.501979 -1.251070 32 1 0 -1.523724 -1.975475 1.049601 33 1 0 -0.333126 1.138584 1.117527 34 1 0 -1.706414 0.406864 1.987912 35 1 0 -0.117205 -2.072695 -1.668192 36 1 0 -1.769032 -2.648688 -1.351110 37 1 0 -0.384586 -3.459336 -0.593045 38 1 0 -1.019292 1.235580 -1.346988 39 1 0 -2.698152 0.024301 -2.560911 40 1 0 -5.980143 -1.232975 0.932592 41 1 0 -5.100893 -0.322080 -3.173284 42 1 0 -3.660485 1.989127 2.321215 43 1 0 3.088540 -1.148467 3.231069 44 1 0 -3.105010 4.364434 -1.057511 45 1 0 5.132299 -1.032011 2.246694 46 1 0 3.108869 -0.059708 -1.414049 47 1 0 7.285571 -0.390052 1.238567 48 1 0 5.282054 0.576440 -2.441521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437706 0.000000 3 F 8.732989 4.679090 0.000000 4 O 4.536147 4.239745 6.294801 0.000000 5 N 4.972925 3.358172 6.047892 2.988013 0.000000 6 N 2.561387 5.337233 8.681418 3.079815 4.867982 7 N 5.886505 4.483300 6.304550 2.865525 1.348880 8 N 7.040606 4.496665 5.884463 4.818506 2.186736 9 N 9.346850 12.837523 15.734779 9.499778 11.231142 10 C 3.803251 2.864948 5.660824 1.406594 2.463517 11 C 2.835442 3.119654 6.349562 2.386460 3.818172 12 C 3.568437 2.873863 6.370755 2.405654 1.450408 13 C 4.986773 2.364070 4.129026 2.416392 2.827555 14 C 3.954435 4.152843 6.369616 2.809244 5.007365 15 C 1.745487 4.159747 7.817682 2.984172 4.305176 16 C 5.219123 1.352135 3.584910 3.725483 3.279765 17 C 6.216639 3.612308 3.610541 2.754140 3.638403 18 C 2.535675 6.253771 9.939944 4.325982 5.685700 19 C 6.529103 2.337406 2.342309 4.862139 4.316485 20 C 7.368805 4.107622 2.351941 4.143658 4.597850 21 C 5.815118 3.378889 5.778105 4.225784 1.341994 22 C 1.715948 6.003178 10.123838 5.050714 5.824220 23 C 7.474318 3.588938 1.339635 4.991894 4.855159 24 C 3.982023 7.633951 11.094542 5.128280 6.686204 25 C 7.007657 4.991230 6.177108 4.081152 2.086264 26 C 4.701167 8.725072 12.399306 6.498748 7.830382 27 C 4.971837 8.047439 11.021931 4.846450 6.771958 28 C 6.076208 9.999020 13.500728 7.426594 8.872038 29 C 6.289645 9.411715 12.242464 6.027475 7.950335 30 C 6.757450 10.306444 13.428893 7.223436 8.924588 31 C 8.191464 11.705087 14.694270 8.461690 10.185146 32 H 2.791063 2.394220 6.061516 3.303418 4.044074 33 H 3.269970 3.867553 7.411389 2.534299 2.078945 34 H 3.209287 2.280895 6.431620 3.349235 2.061065 35 H 4.397435 4.980275 6.914920 2.501690 5.187872 36 H 4.821216 3.973561 5.437010 3.109096 5.134315 37 H 3.894870 4.690123 7.066008 3.832066 5.915816 38 H 5.159945 4.537413 6.326998 0.973331 2.546995 39 H 6.416320 4.488972 4.495269 2.346425 3.915076 40 H 6.945623 2.580622 2.607608 5.831932 4.984163 41 H 8.321788 5.190507 2.589462 4.773551 5.430034 42 H 5.669807 2.958699 5.834546 4.872452 2.128916 43 H 2.452491 6.808988 11.083056 6.082794 6.621409 44 H 7.964784 5.990687 6.595714 4.684789 3.126947 45 H 4.427670 8.699788 12.636812 6.990921 8.064066 46 H 4.900799 7.421488 10.094476 3.914608 6.097245 47 H 6.778661 10.862137 14.497755 8.467763 9.786930 48 H 7.115440 9.888846 12.361832 6.193060 8.263454 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042064 2.254247 0.000000 9 N 7.613456 10.939117 13.026965 0.000000 10 C 3.209967 2.970121 4.412024 10.365814 0.000000 11 C 2.487135 4.469426 5.834333 10.043278 1.555769 12 C 3.581007 2.426868 3.601459 10.440336 1.547694 13 C 4.646239 3.295229 4.151592 11.791669 1.531799 14 C 2.990741 5.401138 6.896922 10.057739 2.546039 15 C 1.295567 4.944870 6.472719 8.867892 2.533825 16 C 5.512203 4.080339 4.239135 12.903993 2.561977 17 C 5.450286 3.625337 4.532117 12.157378 2.550765 18 C 1.380406 6.091747 7.842386 6.862883 4.402045 19 C 6.838114 4.971766 4.700056 14.195384 3.854833 20 C 6.787468 4.593972 4.967336 13.508919 3.841883 21 C 6.092452 2.198801 1.321991 12.494261 3.526343 22 C 2.315317 6.488856 7.938714 7.763508 4.758424 23 C 7.360702 5.161075 5.025440 14.443286 4.321193 24 C 2.459640 6.863793 8.776984 5.388012 5.521764 25 C 6.526656 1.322103 1.355285 12.089916 4.072626 26 C 3.738942 8.063312 9.888782 4.831452 6.811553 27 C 2.839521 6.681043 8.776449 4.833390 5.579567 28 C 4.876644 8.952147 10.866441 3.508779 7.915608 29 C 4.223796 7.725722 9.861604 3.509796 6.879818 30 C 5.069497 8.800604 10.853452 2.596070 7.944416 31 C 6.473676 9.958404 12.036835 1.157858 9.274108 32 H 3.328333 4.935349 5.914391 10.939700 2.141182 33 H 3.021862 2.719794 4.205515 9.465231 2.158582 34 H 3.983169 3.302077 3.914864 11.045193 2.200457 35 H 2.745702 5.332766 7.092749 9.261823 2.808151 36 H 4.029910 5.488402 6.789017 11.017052 2.767008 37 H 3.216617 6.408046 7.849787 10.085627 3.494074 38 H 3.793321 2.056050 4.155139 9.725326 1.936521 39 H 5.212232 3.584629 4.916311 11.443667 2.722620 40 H 7.580822 5.773867 5.179091 15.045206 4.715650 41 H 7.524706 5.210715 5.614756 13.910583 4.717542 42 H 6.390488 3.226155 2.154149 13.049780 3.916083 43 H 3.357916 7.318841 8.664938 7.727025 5.768924 44 H 7.261539 2.101836 2.150315 12.339689 4.910965 45 H 4.091748 8.458491 10.125687 5.636081 7.098672 46 H 2.465340 5.913120 8.071432 5.653777 4.793274 47 H 5.842030 9.910776 11.762700 3.486961 8.898083 48 H 4.859246 7.871032 10.070456 3.488243 7.212903 11 12 13 14 15 11 C 0.000000 12 C 2.543498 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530731 3.901050 3.063782 0.000000 15 C 1.507279 2.885019 3.859985 2.489018 0.000000 16 C 3.168953 3.064408 1.393396 3.851139 4.491649 17 C 3.545279 3.662696 1.395439 3.581503 4.887166 18 C 3.670316 4.413630 5.877775 4.268773 2.216168 19 C 4.441949 4.372843 2.449436 4.864487 5.826595 20 C 4.719825 4.818155 2.436561 4.643410 6.142648 21 C 4.797989 2.528504 3.431395 6.004372 5.389251 22 C 3.914220 4.497972 6.158663 4.777201 2.434921 23 C 5.055960 5.075965 2.789395 5.168416 6.510605 24 C 4.938171 5.557744 7.015994 5.309534 3.584435 25 C 5.598217 3.472861 4.011187 6.515088 6.178058 26 C 6.158338 6.705497 8.314010 6.566620 4.720257 27 C 5.220275 5.804018 7.018255 5.359233 4.124500 28 C 7.352368 7.842430 9.418118 7.639620 5.970760 29 C 6.583381 7.084597 8.291872 6.625620 5.510194 30 C 7.534131 8.006995 9.407920 7.664517 6.299916 31 C 8.917973 9.344191 10.716226 8.976332 7.720203 32 H 1.095213 2.810893 2.639341 2.160475 2.117563 33 H 2.858849 1.092818 3.454757 4.184317 2.638487 34 H 2.721003 1.089966 2.898327 4.204255 3.024639 35 H 2.159029 4.166122 3.517012 1.090422 2.733232 36 H 2.170126 4.240021 2.695085 1.092390 3.442964 37 H 2.162590 4.697372 4.012195 1.092041 2.723510 38 H 3.226431 2.446554 2.690531 3.761479 3.748610 39 H 3.728869 3.918102 2.132585 3.568129 4.905858 40 H 5.161316 5.044247 3.425973 5.658810 6.477094 41 H 5.600212 5.738210 3.423518 5.337443 6.997309 42 H 4.941294 2.861605 3.750870 6.231827 5.522248 43 H 4.949316 5.355845 7.154962 5.826337 3.494615 44 H 6.458002 4.455887 4.798713 7.242073 7.036866 45 H 6.334370 6.879611 8.581746 6.861394 4.839865 46 H 4.573034 5.191657 6.164955 4.615610 3.722047 47 H 8.290721 8.752575 10.406941 8.609091 6.866836 48 H 7.054420 7.519926 8.542387 6.965708 6.147735 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629582 6.767132 0.000000 19 C 1.383789 2.789287 7.987236 0.000000 20 C 2.755618 1.391965 8.106092 2.427626 0.000000 21 C 3.398178 4.190249 6.857544 4.126900 4.810322 22 C 6.645739 7.245282 1.368252 8.000823 8.518338 23 C 2.362590 2.386381 8.615107 1.386757 1.385447 24 C 7.905299 7.745001 1.475048 9.253361 9.116288 25 C 4.530572 4.160813 7.376236 5.128622 4.793617 26 C 9.120744 9.105992 2.508356 10.482705 10.472975 27 C 8.091292 7.513280 2.483406 9.388918 8.886511 28 C 10.315662 10.099436 3.779038 11.669339 11.478163 29 C 9.414257 8.684331 3.762842 10.693710 10.045179 30 C 10.446902 9.911045 4.266837 11.764982 11.284603 31 C 11.800692 11.136604 5.705032 13.103478 12.499031 32 H 2.764784 3.838774 4.315546 3.982444 4.802749 33 H 4.122615 4.471446 3.646376 5.449178 5.723266 34 H 2.942598 4.212106 4.664346 4.231355 5.212338 35 H 4.562683 3.779972 4.065110 5.580956 4.942169 36 H 3.396569 2.952240 5.333824 4.171887 3.800952 37 H 4.583016 4.585398 4.292719 5.540184 5.537589 38 H 3.965339 2.860479 4.912193 5.016844 4.174299 39 H 3.354142 1.083668 6.547055 3.872909 2.149221 40 H 2.153701 3.871879 8.651146 1.082637 3.412789 41 H 3.838628 2.167530 8.870425 3.399835 1.083183 42 H 3.330154 4.696344 7.080680 3.993551 5.207792 43 H 7.560493 8.280085 2.212979 8.906806 9.541344 44 H 5.405052 4.680790 8.118788 5.875354 5.197138 45 H 9.245229 9.498297 2.735600 10.610029 10.839693 46 H 7.320685 6.546645 2.670847 8.573771 7.909270 47 H 11.252732 11.133518 4.656005 12.615145 12.510789 48 H 9.752969 8.767699 4.633069 10.977086 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.826636 0.000000 23 C 4.759028 8.821412 0.000000 24 C 7.918192 2.537391 9.766436 0.000000 25 C 2.090236 7.695689 5.221175 8.150159 0.000000 26 C 9.003356 3.025041 11.070242 1.401045 9.316750 27 C 8.078499 3.766066 9.710874 1.400617 7.961423 28 C 10.076487 4.406672 12.172465 2.421669 10.187088 29 C 9.256957 4.947773 10.945545 2.421380 8.959717 30 C 10.190507 5.204640 12.115783 2.791943 10.024367 31 C 11.451283 6.618708 13.392903 4.230154 11.141195 32 H 4.771677 4.231916 4.832352 5.696924 5.925498 33 H 3.247441 3.810804 6.103124 4.673965 3.887816 34 H 2.644013 4.430039 5.190911 5.953022 4.134141 35 H 6.319846 4.864814 5.706907 4.855065 6.508497 36 H 5.987975 5.799210 4.310921 6.371333 6.459760 37 H 6.876834 4.681379 5.933979 5.332532 7.535345 38 H 3.771949 5.618749 5.064309 5.613394 3.253643 39 H 4.686780 7.215978 3.373130 7.353775 4.248653 40 H 4.576694 8.516294 2.162658 9.981148 5.824678 41 H 5.649024 9.387092 2.140922 9.782595 5.311138 42 H 1.081176 6.848167 4.882753 8.255943 3.151150 43 H 7.545233 1.079838 9.791160 2.941987 8.480684 44 H 3.134362 8.546836 5.754950 8.764108 1.080414 45 H 9.151812 2.730064 11.315509 2.161485 9.687401 46 H 7.431058 4.028039 8.798802 2.145882 7.197681 47 H 10.952656 5.071803 13.167743 3.406367 11.125387 48 H 9.583965 5.889868 11.097361 3.406281 9.060740 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385771 2.791198 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408259 1.400005 1.399014 0.000000 31 C 3.721893 3.723313 2.455629 2.455917 1.438211 32 H 6.806687 6.149002 8.075946 7.527918 8.390404 33 H 5.777873 4.945310 6.873939 6.188532 7.049716 34 H 6.985840 6.416472 8.216203 7.736837 8.546348 35 H 6.174859 4.652244 7.114067 5.834976 6.967795 36 H 7.647673 6.341433 8.703438 7.575852 8.671499 37 H 6.463091 5.534513 7.556002 6.774857 7.691226 38 H 6.953329 5.251440 7.813107 6.339479 7.545539 39 H 8.744648 6.943002 9.630159 8.022104 9.308780 40 H 11.152233 10.223564 12.387277 11.555180 12.571275 41 H 11.163659 9.422925 12.095409 10.502787 11.794654 42 H 9.271283 8.578341 10.424443 9.811814 10.669265 43 H 2.918965 4.303466 4.249724 5.302134 5.278842 44 H 9.937191 8.431288 10.706475 9.320185 10.423601 45 H 1.084643 3.403610 2.134422 3.874567 3.386480 46 H 3.393784 1.083648 3.874753 2.149637 3.395458 47 H 2.149744 3.875291 1.084132 3.408074 2.155985 48 H 3.874244 2.150771 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374524 3.334592 0.000000 34 H 9.924506 2.566971 1.782948 0.000000 35 H 8.216373 3.061723 4.256662 4.694773 0.000000 36 H 9.955460 2.505355 4.743356 4.526520 1.777876 37 H 9.003827 2.489531 4.906075 4.832811 1.774882 38 H 8.724908 4.038436 2.560090 3.504349 3.444070 39 H 10.465628 4.291175 4.512857 4.671369 3.443200 40 H 13.936259 4.519366 6.127585 4.697609 6.468636 41 H 12.945144 5.776037 6.578464 6.220272 5.492458 42 H 11.976966 4.679831 3.639176 2.536344 6.705864 43 H 6.621309 5.168726 4.626604 5.191924 5.927373 44 H 11.451952 6.865481 4.777052 5.185849 7.122959 45 H 4.587886 6.828309 5.988103 6.993234 6.630735 46 H 4.602633 5.585754 4.437579 5.914218 3.811070 47 H 2.673020 8.952819 7.771482 9.058278 8.129061 48 H 2.673021 8.063425 6.671812 8.275706 6.063658 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797240 0.000000 39 H 3.077621 4.621776 2.399870 0.000000 40 H 4.995298 6.212448 5.991685 4.955479 0.000000 41 H 4.453618 6.224432 4.735095 2.503626 4.296630 42 H 6.210708 6.993581 4.582515 5.349933 4.206071 43 H 6.844197 5.659201 6.596709 8.270926 9.355809 44 H 7.145272 8.296252 3.771438 4.611127 6.599840 45 H 7.948975 6.662735 7.476536 9.249044 11.191676 46 H 5.522743 4.943252 4.327121 5.919783 9.460096 47 H 9.684715 8.462069 8.848646 10.690297 13.295989 48 H 7.829959 7.198274 6.429574 8.000174 11.895197 41 42 43 44 45 41 H 0.000000 42 H 6.132371 0.000000 43 H 10.429068 7.498111 0.000000 44 H 5.515746 4.167304 9.335098 0.000000 45 H 11.601654 9.297628 2.271454 10.387138 0.000000 46 H 8.400234 7.998380 4.771051 7.636258 4.294262 47 H 13.148899 11.253834 4.707476 11.655097 2.462725 48 H 10.447411 10.229777 6.321794 9.306299 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486587 4.300144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893452 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4446954680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000001395 -0.000003787 -0.000001597 2 9 0.000000060 -0.000002459 -0.000000906 3 9 0.000000350 0.000001299 -0.000000103 4 8 -0.000000652 0.000001673 0.000001038 5 7 0.000001567 -0.000000763 0.000002774 6 7 0.000001194 -0.000000207 -0.000002528 7 7 -0.000000726 -0.000000130 0.000003595 8 7 -0.000002060 -0.000001635 0.000004035 9 7 0.000000617 0.000003021 -0.000000296 10 6 -0.000000689 0.000000236 -0.000000512 11 6 -0.000000007 -0.000001175 -0.000001976 12 6 -0.000000869 -0.000001633 0.000001236 13 6 0.000001252 0.000000790 0.000000372 14 6 0.000000330 0.000001340 -0.000002685 15 6 -0.000000956 -0.000000888 -0.000000668 16 6 -0.000000838 -0.000001038 -0.000000566 17 6 0.000000075 0.000001898 0.000000622 18 6 0.000000291 -0.000001309 -0.000001448 19 6 0.000001325 -0.000000627 0.000000780 20 6 -0.000000144 0.000002326 0.000000351 21 6 -0.000000617 -0.000001693 0.000003849 22 6 -0.000000052 -0.000002241 -0.000001911 23 6 -0.000000956 0.000000888 -0.000001217 24 6 -0.000000188 -0.000000177 -0.000001156 25 6 0.000000846 0.000000676 0.000005576 26 6 -0.000000456 -0.000001452 -0.000000886 27 6 -0.000000034 0.000000848 0.000000380 28 6 0.000001198 -0.000000230 -0.000000869 29 6 -0.000000299 0.000002501 -0.000000984 30 6 -0.000000292 0.000001239 -0.000000389 31 6 -0.000001095 0.000001750 0.000000452 32 1 0.000000434 -0.000001292 -0.000002426 33 1 -0.000000051 -0.000001428 0.000001144 34 1 0.000000594 -0.000002329 0.000000859 35 1 -0.000000127 0.000001924 -0.000002382 36 1 0.000000085 0.000001487 -0.000002874 37 1 0.000000196 0.000000629 -0.000003840 38 1 -0.000000357 0.000001130 0.000001731 39 1 -0.000000392 0.000002807 0.000000162 40 1 -0.000000128 -0.000001558 -0.000001074 41 1 -0.000000363 0.000003395 0.000000266 42 1 0.000000616 -0.000003081 0.000003100 43 1 0.000000163 -0.000003833 -0.000001431 44 1 -0.000000237 0.000000909 0.000005620 45 1 0.000000366 -0.000002140 -0.000002054 46 1 -0.000000201 0.000001999 -0.000000219 47 1 0.000000037 -0.000000933 -0.000001427 48 1 -0.000000206 0.000003275 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001375 RMS 0.000000281 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= -2.35D-10 DEPred=-2.15D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.30D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00199 0.00253 0.00426 0.00542 0.00717 Eigenvalues --- 0.00876 0.00938 0.01311 0.01345 0.01509 Eigenvalues --- 0.01565 0.01801 0.01838 0.02084 0.02094 Eigenvalues --- 0.02106 0.02148 0.02153 0.02181 0.02184 Eigenvalues --- 0.02191 0.02200 0.02205 0.02210 0.02214 Eigenvalues --- 0.02237 0.02255 0.02273 0.02281 0.02300 Eigenvalues --- 0.02435 0.02496 0.02509 0.02799 0.03974 Eigenvalues --- 0.04793 0.04920 0.05215 0.05559 0.05579 Eigenvalues --- 0.05663 0.05726 0.06012 0.06682 0.07029 Eigenvalues --- 0.07648 0.08095 0.08385 0.09262 0.12467 Eigenvalues --- 0.14721 0.15496 0.15914 0.15986 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16034 0.16054 0.16176 0.16589 0.17073 Eigenvalues --- 0.17499 0.19453 0.20550 0.21979 0.22207 Eigenvalues --- 0.22615 0.22805 0.23444 0.24000 0.24108 Eigenvalues --- 0.24246 0.24523 0.24914 0.24973 0.25018 Eigenvalues --- 0.25176 0.25486 0.25971 0.26085 0.27596 Eigenvalues --- 0.28471 0.28695 0.29408 0.30651 0.31531 Eigenvalues --- 0.31757 0.33055 0.33889 0.34065 0.34510 Eigenvalues --- 0.34571 0.34587 0.34665 0.34915 0.35198 Eigenvalues --- 0.35456 0.35479 0.35521 0.35605 0.35623 Eigenvalues --- 0.35695 0.35821 0.35899 0.36144 0.36450 Eigenvalues --- 0.37034 0.39753 0.40079 0.41936 0.42667 Eigenvalues --- 0.43033 0.43830 0.44402 0.45860 0.46338 Eigenvalues --- 0.46658 0.46855 0.47283 0.47485 0.47611 Eigenvalues --- 0.48032 0.49465 0.50166 0.50318 0.52714 Eigenvalues --- 0.53077 0.53618 0.55421 0.56691 0.61106 Eigenvalues --- 0.64187 0.66604 1.30581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.24347201D-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= 1.98731065D-03 Quartic linear search produced a step of -0.08380. Iteration 1 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26438 0.00000 0.00000 -0.00000 -0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 -0.00000 0.00000 0.00000 1.87806 A24 1.89260 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95309 0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03528 -0.00000 0.00000 0.00000 0.00000 2.03528 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 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-3.13956 D119 3.13361 0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00472 -0.00000 -0.00000 -0.00000 -0.00000 -0.00472 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.382955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560139 2.612013 2 9 0 -3.552205 -0.911001 1.745678 3 9 0 -6.943086 -0.983061 -1.477770 4 8 0 -0.785013 0.298089 -1.230255 5 7 0 -2.192969 2.003649 0.778962 6 7 0 1.566526 -1.041460 0.239814 7 7 0 -1.985866 2.739922 -0.332114 8 7 0 -3.815888 3.469161 0.763728 9 7 0 8.688761 0.796655 -1.724825 10 6 0 -1.505401 -0.183561 -0.122301 11 6 0 -0.869001 -1.543441 0.285299 12 6 0 -1.379005 0.831679 1.039022 13 6 0 -2.976905 -0.398803 -0.489386 14 6 0 -0.780952 -2.493069 -0.912027 15 6 0 0.495675 -1.356668 0.897400 16 6 0 -3.934028 -0.757205 0.457724 17 6 0 -3.423590 -0.245698 -1.802504 18 6 0 2.664840 -0.936508 1.069398 19 6 0 -5.270651 -0.959316 0.161989 20 6 0 -4.756613 -0.439959 -2.153050 21 6 0 -3.293432 2.441182 1.410227 22 6 0 2.410087 -1.179614 2.391561 23 6 0 -5.655606 -0.793397 -1.159895 24 6 0 3.969114 -0.574428 0.483281 25 6 0 -2.982679 3.607693 -0.296163 26 6 0 5.153942 -0.668217 1.225113 27 6 0 4.027166 -0.126891 -0.842640 28 6 0 6.370087 -0.314456 0.662791 29 6 0 5.239180 0.227851 -1.415762 30 6 0 6.414204 0.136039 -0.662019 31 6 0 7.674183 0.502012 -1.251061 32 1 0 -1.523727 -1.975472 1.049612 33 1 0 -0.333110 1.138593 1.117501 34 1 0 -1.706385 0.406882 1.987913 35 1 0 -0.117207 -2.072717 -1.668179 36 1 0 -1.769039 -2.648696 -1.351096 37 1 0 -0.384600 -3.459348 -0.593022 38 1 0 -1.019293 1.235563 -1.347004 39 1 0 -2.698147 0.024281 -2.560911 40 1 0 -5.980147 -1.232931 0.932608 41 1 0 -5.100891 -0.322086 -3.173277 42 1 0 -3.660488 1.989117 2.321187 43 1 0 3.088552 -1.148511 3.231065 44 1 0 -3.105023 4.364400 -1.057556 45 1 0 5.132311 -1.032092 2.246668 46 1 0 3.108854 -0.059634 -1.414019 47 1 0 7.285580 -0.390111 1.238544 48 1 0 5.282034 0.576537 -2.441487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536161 4.239744 6.294797 0.000000 5 N 4.972954 3.358161 6.047883 2.988014 0.000000 6 N 2.561387 5.337232 8.681416 3.079810 4.867974 7 N 5.886536 4.483288 6.304535 2.865528 1.348880 8 N 7.040639 4.496618 5.884383 4.818492 2.186738 9 N 9.346847 12.837513 15.734772 9.499766 11.231110 10 C 3.803264 2.864947 5.660823 1.406595 2.463516 11 C 2.835443 3.119659 6.349563 2.386460 3.818173 12 C 3.568464 2.873864 6.370755 2.405652 1.450408 13 C 4.986783 2.364070 4.129025 2.416389 2.827550 14 C 3.954424 4.152852 6.369621 2.809244 5.007365 15 C 1.745485 4.159751 7.817683 2.984175 4.305179 16 C 5.219134 1.352134 3.584910 3.725482 3.279756 17 C 6.216645 3.612307 3.610541 2.754136 3.638401 18 C 2.535674 6.253772 9.939944 4.325982 5.685700 19 C 6.529112 2.337405 2.342309 4.862136 4.316474 20 C 7.368811 4.107621 2.351941 4.143655 4.597845 21 C 5.815147 3.378849 5.778056 4.225773 1.341995 22 C 1.715948 6.003186 10.123843 5.050724 5.824239 23 C 7.474326 3.588939 1.339635 4.991890 4.855150 24 C 3.982021 7.633949 11.094540 5.128276 6.686194 25 C 7.007688 4.991199 6.177057 4.081145 2.086262 26 C 4.701166 8.725075 12.399306 6.498751 7.830391 27 C 4.971835 8.047427 11.021925 4.846433 6.771918 28 C 6.076206 9.999020 13.500727 7.426594 8.872037 29 C 6.289643 9.411702 12.242457 6.027457 7.950290 30 C 6.757448 10.306436 13.428888 7.223426 8.924563 31 C 8.191461 11.705077 14.694263 8.461678 10.185116 32 H 2.791062 2.394228 6.061517 3.303418 4.044075 33 H 3.270014 3.867559 7.411386 2.534289 2.078944 34 H 3.209303 2.280908 6.431635 3.349234 2.061066 35 H 4.397425 4.980283 6.914928 2.501692 5.187875 36 H 4.821209 3.973572 5.437016 3.109092 5.134314 37 H 3.894849 4.690129 7.066011 3.832066 5.915816 38 H 5.159970 4.537406 6.326983 0.973331 2.546999 39 H 6.416326 4.488972 4.495269 2.346422 3.915080 40 H 6.945636 2.580625 2.607605 5.831931 4.984153 41 H 8.321793 5.190507 2.589462 4.773547 5.430031 42 H 5.669832 2.958651 5.834498 4.872440 2.128916 43 H 2.452491 6.808997 11.083062 6.082806 6.621434 44 H 7.964816 5.990655 6.595654 4.684779 3.126945 45 H 4.427669 8.699797 12.636813 6.990929 8.064094 46 H 4.900796 7.421470 10.094468 3.914580 6.097183 47 H 6.778661 10.862141 14.497755 8.467766 9.786940 48 H 7.115437 9.888827 12.361823 6.193035 8.263390 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042057 2.254250 0.000000 9 N 7.613456 10.939085 13.026950 0.000000 10 C 3.209961 2.970121 4.412003 10.365802 0.000000 11 C 2.487136 4.469428 5.834314 10.043279 1.555769 12 C 3.580996 2.426867 3.601458 10.440306 1.547695 13 C 4.646235 3.295222 4.151545 11.791658 1.531798 14 C 2.990745 5.401140 6.896896 10.057753 2.546040 15 C 1.295568 4.944876 6.472717 8.867893 2.533826 16 C 5.512202 4.080328 4.239076 12.903984 2.561977 17 C 5.450281 3.625331 4.532066 12.157368 2.550764 18 C 1.380406 6.091752 7.842397 6.862883 4.402044 19 C 6.838113 4.971752 4.699982 14.195376 3.854832 20 C 6.787465 4.593963 4.967270 13.508911 3.841882 21 C 6.092442 2.198801 1.321992 12.494238 3.526325 22 C 2.315318 6.488880 7.938747 7.763506 4.758431 23 C 7.360700 5.161061 5.025364 14.443277 4.321192 24 C 2.459640 6.863787 8.776989 5.388011 5.521759 25 C 6.526650 1.322103 1.355285 12.089893 4.072614 26 C 3.738941 8.063325 9.888813 4.831452 6.811554 27 C 2.839523 6.681003 8.776417 4.833390 5.579551 28 C 4.876643 8.952151 10.866464 3.508779 7.915606 29 C 4.223798 7.725676 9.861568 3.509796 6.879802 30 C 5.069497 8.800581 10.853444 2.596070 7.944406 31 C 6.473676 9.958375 12.036822 1.157859 9.274096 32 H 3.328335 4.935350 5.914369 10.939703 2.141182 33 H 3.021851 2.719787 4.205526 9.465194 2.158580 34 H 3.983151 3.302077 3.914867 11.045154 2.200459 35 H 2.745703 5.332771 7.092730 9.261834 2.808155 36 H 4.029912 5.488400 6.788980 11.017064 2.767008 37 H 3.216626 6.408047 7.849761 10.085654 3.494074 38 H 3.793321 2.056055 4.155129 9.725312 1.936520 39 H 5.212226 3.584632 4.916275 11.443656 2.722620 40 H 7.580824 5.773852 5.179016 15.045200 4.715651 41 H 7.524701 5.210708 5.614694 13.910575 4.717541 42 H 6.390476 3.226155 2.154149 13.049756 3.916065 43 H 3.357917 7.318871 8.664983 7.727022 5.768934 44 H 7.261533 2.101835 2.150316 12.339667 4.910951 45 H 4.091745 8.458525 10.125742 5.636082 7.098678 46 H 2.465345 5.913054 8.071371 5.653777 4.793250 47 H 5.842029 9.910791 11.762739 3.486960 8.898085 48 H 4.859249 7.870963 10.070396 3.488243 7.212881 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530731 3.901052 3.063786 0.000000 15 C 1.507279 2.885021 3.859986 2.489018 0.000000 16 C 3.168957 3.064409 1.393397 3.851146 4.491652 17 C 3.545277 3.662696 1.395439 3.581503 4.887165 18 C 3.670315 4.413626 5.877774 4.268772 2.216167 19 C 4.441952 4.372844 2.449436 4.864494 5.826597 20 C 4.719825 4.818156 2.436561 4.643412 6.142648 21 C 4.797973 2.528502 3.431360 6.004352 5.389248 22 C 3.914221 4.497986 6.158669 4.777195 2.434921 23 C 5.055961 5.075965 2.789395 5.168420 6.510606 24 C 4.938172 5.557730 7.015990 5.309539 3.584435 25 C 5.598206 3.472858 4.011156 6.515074 6.178060 26 C 6.158336 6.705498 8.314010 6.566614 4.720256 27 C 5.220279 5.803980 7.018243 5.359255 4.124502 28 C 7.352367 7.842423 9.418115 7.639619 5.970760 29 C 6.583385 7.084556 8.291859 6.625643 5.510196 30 C 7.534132 8.006970 9.407911 7.664528 6.299917 31 C 8.917974 9.344162 10.716216 8.976344 7.720204 32 H 1.095213 2.810899 2.639342 2.160474 2.117562 33 H 2.858854 1.092818 3.454754 4.184318 2.638496 34 H 2.721005 1.089966 2.898337 4.204259 3.024632 35 H 2.159029 4.166124 3.517018 1.090422 2.733230 36 H 2.170126 4.240024 2.695089 1.092390 3.442964 37 H 2.162589 4.697374 4.012197 1.092042 2.723509 38 H 3.226432 2.446555 2.690521 3.761476 3.748618 39 H 3.728866 3.918105 2.132585 3.568123 4.905857 40 H 5.161321 5.044249 3.425974 5.658821 6.477100 41 H 5.600210 5.738211 3.423517 5.337442 6.997308 42 H 4.941276 2.861604 3.750836 6.231805 5.522240 43 H 4.949316 5.355863 7.154969 5.826329 3.494615 44 H 6.457990 4.455883 4.798680 7.242055 7.036867 45 H 6.334366 6.879628 8.581750 6.861377 4.839862 46 H 4.573040 5.191602 6.164937 4.615647 3.722051 47 H 8.290720 8.752577 10.406941 8.609084 6.866835 48 H 7.054425 7.519873 8.542369 6.965740 6.147739 16 17 18 19 20 16 C 0.000000 17 C 2.372935 0.000000 18 C 6.629582 6.767129 0.000000 19 C 1.383788 2.789287 7.987236 0.000000 20 C 2.755618 1.391966 8.106090 2.427627 0.000000 21 C 3.398132 4.190215 6.857548 4.126848 4.810282 22 C 6.645746 7.245286 1.368252 8.000829 8.518343 23 C 2.362590 2.386381 8.615106 1.386758 1.385446 24 C 7.905297 7.744996 1.475048 9.253358 9.116284 25 C 4.530535 4.160780 7.376245 5.128576 4.793575 26 C 9.120746 9.105990 2.508357 10.482706 10.472974 27 C 8.091282 7.513270 2.483405 9.388909 8.886504 28 C 10.315662 10.099432 3.779039 11.669338 11.478161 29 C 9.414246 8.684320 3.762842 10.693700 10.045170 30 C 10.446895 9.911036 4.266837 11.764975 11.284596 31 C 11.800683 11.136594 5.705031 13.103470 12.499023 32 H 2.764788 3.838771 4.315546 3.982448 4.802748 33 H 4.122617 4.471439 3.646376 5.449178 5.723261 34 H 2.942613 4.212116 4.664331 4.231370 5.212351 35 H 4.562692 3.779975 4.065106 5.580965 4.942174 36 H 3.396578 2.952238 5.333823 4.171897 3.800953 37 H 4.583021 4.585396 4.292720 5.540190 5.537589 38 H 3.965330 2.860465 4.912202 5.016832 4.174284 39 H 3.354143 1.083668 6.547052 3.872909 2.149221 40 H 2.153702 3.871879 8.651149 1.082637 3.412788 41 H 3.838628 2.167531 8.870422 3.399835 1.083183 42 H 3.330106 4.696312 7.080680 3.993497 5.207753 43 H 7.560500 8.280090 2.212980 8.906812 9.541349 44 H 5.405013 4.680752 8.118798 5.875303 5.197088 45 H 9.245235 9.498298 2.735601 10.610033 10.839693 46 H 7.320671 6.546631 2.670846 8.573759 7.909260 47 H 11.252735 11.133515 4.656006 12.615146 12.510788 48 H 9.752953 8.767683 4.633069 10.977072 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758980 8.821417 0.000000 24 C 7.918189 2.537390 9.766433 0.000000 25 C 2.090235 7.695719 5.221126 8.150160 0.000000 26 C 9.003375 3.025041 11.070242 1.401045 9.316775 27 C 8.078463 3.766062 9.710867 1.400616 7.961387 28 C 10.076498 4.406671 12.172463 2.421669 10.187104 29 C 9.256917 4.947771 10.945536 2.421381 8.959676 30 C 10.190490 5.204638 12.115777 2.791942 10.024353 31 C 11.451262 6.618706 13.392895 4.230153 11.141175 32 H 4.771659 4.231916 4.832354 5.696926 5.925486 33 H 3.247451 3.810832 6.103121 4.673950 3.887817 34 H 2.644015 4.430039 5.190926 5.952998 4.134141 35 H 6.319832 4.864806 5.706914 4.855067 6.508488 36 H 5.987949 5.799205 4.310927 6.371336 6.459737 37 H 6.876813 4.681367 5.933982 5.332543 7.535330 38 H 3.771942 5.618771 5.064295 5.613396 3.253637 39 H 4.686759 7.215982 3.373129 7.353770 4.248633 40 H 4.576643 8.516303 2.162657 9.981148 5.824632 41 H 5.648987 9.387095 2.140922 9.782591 5.311098 42 H 1.081176 6.848188 4.882705 8.255937 3.151148 43 H 7.545268 1.079838 9.791166 2.941986 8.480723 44 H 3.134361 8.546867 5.754895 8.764110 1.080414 45 H 9.151853 2.730066 11.315511 2.161485 9.687448 46 H 7.430997 4.028035 8.798792 2.145882 7.197616 47 H 10.952680 5.071804 13.167742 3.406368 11.125418 48 H 9.583905 5.889865 11.097349 3.406281 9.060674 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385771 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408259 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455629 2.455917 1.438211 32 H 6.806686 6.149006 8.075947 7.527922 8.390406 33 H 5.777878 4.945261 6.873934 6.188480 7.049685 34 H 6.985828 6.416428 8.216185 7.736791 8.546314 35 H 6.174850 4.652266 7.114063 5.834998 6.967804 36 H 7.647667 6.341452 8.703436 7.575872 8.671508 37 H 6.463085 5.534551 7.556005 6.774897 7.691249 38 H 6.953344 5.251420 7.813116 6.339455 7.545531 39 H 8.744645 6.942992 9.630154 8.022092 9.308771 40 H 11.152237 10.223558 12.387279 11.555173 12.571271 41 H 11.163657 9.422918 12.095405 10.502778 11.794647 42 H 9.271299 8.578305 10.424451 9.811775 10.669248 43 H 2.918967 4.303461 4.249725 5.302130 5.278839 44 H 9.937218 8.431251 10.706493 9.320143 10.423587 45 H 1.084642 3.403610 2.134423 3.874567 3.386480 46 H 3.393784 1.083648 3.874754 2.149637 3.395457 47 H 2.149745 3.875291 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407972 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799620 0.000000 33 H 8.374488 3.334604 0.000000 34 H 9.924468 2.566980 1.782948 0.000000 35 H 8.216384 3.061722 4.256659 4.694775 0.000000 36 H 9.955471 2.505356 4.743356 4.526529 1.777876 37 H 9.003852 2.489527 4.906078 4.832812 1.774883 38 H 8.724896 4.038436 2.560085 3.504352 3.444071 39 H 10.465618 4.291171 4.512849 4.671378 3.443199 40 H 13.936253 4.519373 6.127589 4.697627 6.468647 41 H 12.945136 5.776034 6.578457 6.220285 5.492461 42 H 11.976944 4.679809 3.639189 2.536347 6.705847 43 H 6.621306 5.168725 4.626636 5.191926 5.927364 44 H 11.451932 6.865467 4.777050 5.185848 7.122947 45 H 4.587886 6.828305 5.988131 6.993237 6.630714 46 H 4.602632 5.585761 4.437506 5.914162 3.811111 47 H 2.673019 8.952818 7.771488 9.058267 8.129050 48 H 2.673021 8.063430 6.671743 8.275650 6.063692 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797240 0.000000 39 H 3.077612 4.621770 2.399859 0.000000 40 H 4.995310 6.212457 5.991674 4.955480 0.000000 41 H 4.453616 6.224430 4.735080 2.503625 4.296629 42 H 6.210680 6.993556 4.582508 5.349912 4.206015 43 H 6.844191 5.659186 6.596735 8.270931 9.355818 44 H 7.145245 8.296235 3.771428 4.611101 6.599789 45 H 7.948959 6.662711 7.476561 9.249043 11.191685 46 H 5.522775 4.943310 4.327081 5.919769 9.460086 47 H 9.684708 8.462063 8.848661 10.690294 13.295994 48 H 7.829988 7.198329 6.429536 8.000159 11.895185 41 42 43 44 45 41 H 0.000000 42 H 6.132336 0.000000 43 H 10.429072 7.498141 0.000000 44 H 5.515697 4.167304 9.335139 0.000000 45 H 11.601652 9.297665 2.271462 10.387189 0.000000 46 H 8.400225 7.998321 4.771045 7.636191 4.294261 47 H 13.148896 11.253855 4.707479 11.655131 2.462727 48 H 10.447400 10.229720 6.321789 9.306229 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486587 4.300144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893464 0.0618532 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462869092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1621 871. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000001242 -0.000003565 -0.000001371 2 9 0.000000322 -0.000002430 -0.000000490 3 9 0.000000345 0.000001311 -0.000000185 4 8 -0.000000519 0.000001515 0.000000969 5 7 0.000000855 -0.000001490 0.000003456 6 7 -0.000000098 -0.000000092 -0.000001935 7 7 -0.000000999 0.000000574 0.000004075 8 7 -0.000000299 -0.000001786 0.000004923 9 7 -0.000000025 0.000002837 0.000000030 10 6 -0.000000365 0.000000240 -0.000000693 11 6 0.000000244 -0.000000689 -0.000001792 12 6 -0.000000255 -0.000001663 0.000001317 13 6 0.000000594 0.000000232 0.000000764 14 6 0.000000189 0.000001304 -0.000002584 15 6 -0.000000302 -0.000000904 -0.000001833 16 6 -0.000000105 -0.000000798 -0.000001058 17 6 -0.000000356 0.000001852 0.000000171 18 6 0.000001023 -0.000001582 -0.000000727 19 6 0.000000541 -0.000000654 0.000000020 20 6 0.000000281 0.000002375 0.000000195 21 6 -0.000000871 -0.000001560 0.000003551 22 6 -0.000000395 -0.000002277 -0.000001941 23 6 -0.000000953 0.000000802 -0.000000520 24 6 -0.000000028 -0.000000243 -0.000001036 25 6 0.000000245 0.000000634 0.000003818 26 6 -0.000000187 -0.000001204 -0.000001136 27 6 0.000000084 0.000001168 -0.000000179 28 6 0.000000632 -0.000000114 -0.000001275 29 6 -0.000000215 0.000002201 -0.000000579 30 6 -0.000000277 0.000001220 -0.000000120 31 6 -0.000000370 0.000001862 0.000000001 32 1 0.000000208 -0.000001288 -0.000002223 33 1 0.000000059 -0.000001481 0.000001354 34 1 0.000000342 -0.000002480 0.000000864 35 1 -0.000000043 0.000001960 -0.000002432 36 1 0.000000034 0.000001467 -0.000002901 37 1 0.000000226 0.000000593 -0.000003969 38 1 -0.000000187 0.000001388 0.000001721 39 1 -0.000000451 0.000002867 0.000000316 40 1 0.000000029 -0.000001595 -0.000000896 41 1 -0.000000369 0.000003413 0.000000300 42 1 0.000000497 -0.000003250 0.000002937 43 1 0.000000254 -0.000003751 -0.000001566 44 1 -0.000000441 0.000001070 0.000005697 45 1 0.000000343 -0.000002220 -0.000001798 46 1 -0.000000331 0.000001880 -0.000000314 47 1 0.000000082 -0.000000907 -0.000001284 48 1 -0.000000228 0.000003262 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005697 RMS 0.000001616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000178 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 18 DE= -5.46D-11 DEPred=-8.38D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.26D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00277 0.00428 0.00534 0.00637 Eigenvalues --- 0.00837 0.00917 0.01280 0.01341 0.01499 Eigenvalues --- 0.01559 0.01802 0.01871 0.02082 0.02100 Eigenvalues --- 0.02147 0.02151 0.02173 0.02183 0.02191 Eigenvalues --- 0.02198 0.02202 0.02208 0.02210 0.02233 Eigenvalues --- 0.02238 0.02257 0.02273 0.02281 0.02301 Eigenvalues --- 0.02434 0.02493 0.02508 0.02807 0.03978 Eigenvalues --- 0.04745 0.04892 0.05211 0.05536 0.05641 Eigenvalues --- 0.05725 0.05744 0.05966 0.06791 0.06963 Eigenvalues --- 0.07597 0.08177 0.08394 0.09265 0.12465 Eigenvalues --- 0.14747 0.15660 0.15932 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16020 Eigenvalues --- 0.16034 0.16077 0.16217 0.16458 0.17098 Eigenvalues --- 0.17461 0.19450 0.20431 0.21976 0.22354 Eigenvalues --- 0.22741 0.23412 0.23456 0.24034 0.24216 Eigenvalues --- 0.24312 0.24590 0.24925 0.24955 0.25007 Eigenvalues --- 0.25236 0.25476 0.25984 0.26272 0.27605 Eigenvalues --- 0.28628 0.29012 0.29429 0.30865 0.31593 Eigenvalues --- 0.32188 0.33167 0.34065 0.34257 0.34510 Eigenvalues --- 0.34571 0.34613 0.34678 0.34934 0.35222 Eigenvalues --- 0.35461 0.35479 0.35537 0.35598 0.35626 Eigenvalues --- 0.35686 0.35804 0.35906 0.36123 0.36580 Eigenvalues --- 0.37112 0.39825 0.40085 0.41911 0.42640 Eigenvalues --- 0.43031 0.44154 0.44994 0.45857 0.46515 Eigenvalues --- 0.46688 0.46829 0.47288 0.47505 0.47597 Eigenvalues --- 0.47997 0.49570 0.49966 0.50457 0.52659 Eigenvalues --- 0.52911 0.53771 0.55536 0.56701 0.61561 Eigenvalues --- 0.64441 0.65518 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.14925991D-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: 0.39114 0.60886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.165821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560165 2.612004 2 9 0 -3.552200 -0.911006 1.745679 3 9 0 -6.943093 -0.983045 -1.477755 4 8 0 -0.785017 0.298086 -1.230262 5 7 0 -2.192958 2.003647 0.778963 6 7 0 1.566525 -1.041464 0.239810 7 7 0 -1.985850 2.739923 -0.332109 8 7 0 -3.815879 3.469157 0.763726 9 7 0 8.688757 0.796668 -1.724819 10 6 0 -1.505401 -0.183565 -0.122305 11 6 0 -0.869002 -1.543447 0.285290 12 6 0 -1.378997 0.831673 1.039019 13 6 0 -2.976907 -0.398802 -0.489385 14 6 0 -0.780953 -2.493072 -0.912039 15 6 0 0.495673 -1.356679 0.897393 16 6 0 -3.934027 -0.757205 0.457728 17 6 0 -3.423597 -0.245691 -1.802501 18 6 0 2.664838 -0.936514 1.069397 19 6 0 -5.270652 -0.959311 0.161997 20 6 0 -4.756621 -0.439947 -2.153042 21 6 0 -3.293424 2.441177 1.410225 22 6 0 2.410083 -1.179628 2.391558 23 6 0 -5.655611 -0.793385 -1.159885 24 6 0 3.969112 -0.574428 0.483283 25 6 0 -2.982665 3.607693 -0.296161 26 6 0 5.153935 -0.668182 1.225126 27 6 0 4.027167 -0.126920 -0.842648 28 6 0 6.370080 -0.314417 0.662806 29 6 0 5.239181 0.227825 -1.415769 30 6 0 6.414201 0.136048 -0.662015 31 6 0 7.674179 0.502023 -1.251055 32 1 0 -1.523729 -1.975480 1.049601 33 1 0 -0.333101 1.138582 1.117495 34 1 0 -1.706376 0.406875 1.987911 35 1 0 -0.117203 -2.072720 -1.668187 36 1 0 -1.769039 -2.648692 -1.351112 37 1 0 -0.384607 -3.459353 -0.593034 38 1 0 -1.019292 1.235562 -1.347004 39 1 0 -2.698156 0.024288 -2.560909 40 1 0 -5.980147 -1.232926 0.932617 41 1 0 -5.100903 -0.322069 -3.173267 42 1 0 -3.660482 1.989109 2.321183 43 1 0 3.088545 -1.148531 3.231064 44 1 0 -3.105005 4.364402 -1.057552 45 1 0 5.132301 -1.032031 2.246691 46 1 0 3.108860 -0.059690 -1.414036 47 1 0 7.285569 -0.390045 1.238568 48 1 0 5.282039 0.576487 -2.441502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437715 0.000000 3 F 8.732993 4.679089 0.000000 4 O 4.536169 4.239744 6.294795 0.000000 5 N 4.972959 3.358166 6.047883 2.988012 0.000000 6 N 2.561387 5.337228 8.681419 3.079814 4.867966 7 N 5.886541 4.483296 6.304542 2.865527 1.348880 8 N 7.040645 4.496619 5.884370 4.818485 2.186738 9 N 9.346848 12.837505 15.734776 9.499767 11.231093 10 C 3.803267 2.864947 5.660822 1.406594 2.463516 11 C 2.835443 3.119659 6.349564 2.386461 3.818173 12 C 3.568469 2.873866 6.370755 2.405652 1.450408 13 C 4.986783 2.364070 4.129026 2.416388 2.827550 14 C 3.954421 4.152855 6.369630 2.809243 5.007366 15 C 1.745485 4.159747 7.817684 2.984180 4.305177 16 C 5.219131 1.352134 3.584909 3.725481 3.279759 17 C 6.216646 3.612307 3.610541 2.754134 3.638399 18 C 2.535673 6.253764 9.939944 4.325988 5.685690 19 C 6.529108 2.337405 2.342309 4.862134 4.316476 20 C 7.368811 4.107621 2.351941 4.143652 4.597844 21 C 5.815152 3.378849 5.778045 4.225767 1.341995 22 C 1.715947 6.003177 10.123839 5.050731 5.824232 23 C 7.474323 3.588939 1.339635 4.991888 4.855151 24 C 3.982021 7.633941 11.094542 5.128280 6.686179 25 C 7.007694 4.991204 6.177057 4.081139 2.086263 26 C 4.701165 8.725063 12.399306 6.498750 7.830361 27 C 4.971836 8.047424 11.021929 4.846442 6.771919 28 C 6.076207 9.999008 13.500727 7.426593 8.872008 29 C 6.289644 9.411699 12.242461 6.027464 7.950288 30 C 6.757448 10.306428 13.428891 7.223428 8.924546 31 C 8.191462 11.705069 14.694266 8.461680 10.185098 32 H 2.791061 2.394227 6.061515 3.303418 4.044077 33 H 3.270022 3.867561 7.411385 2.534289 2.078944 34 H 3.209305 2.280911 6.431635 3.349234 2.061067 35 H 4.397420 4.980288 6.914943 2.501695 5.187877 36 H 4.821207 3.973580 5.437027 3.109085 5.134315 37 H 3.894843 4.690128 7.066016 3.832067 5.915816 38 H 5.159976 4.537408 6.326985 0.973331 2.546995 39 H 6.416330 4.488972 4.495268 2.346420 3.915077 40 H 6.945631 2.580626 2.607604 5.831930 4.984156 41 H 8.321794 5.190507 2.589462 4.773545 5.430029 42 H 5.669837 2.958647 5.834481 4.872434 2.128916 43 H 2.452489 6.808986 11.083056 6.082813 6.621427 44 H 7.964821 5.990661 6.595656 4.684773 3.126945 45 H 4.427669 8.699782 12.636813 6.990927 8.064054 46 H 4.900797 7.421472 10.094474 3.914595 6.097201 47 H 6.778661 10.862127 14.497755 8.467763 9.786902 48 H 7.115439 9.888828 12.361829 6.193044 8.263399 6 7 8 9 10 6 N 0.000000 7 N 5.219708 0.000000 8 N 7.042049 2.254250 0.000000 9 N 7.613455 10.939064 13.026933 0.000000 10 C 3.209960 2.970123 4.411999 10.365798 0.000000 11 C 2.487136 4.469429 5.834310 10.043278 1.555769 12 C 3.580988 2.426867 3.601458 10.440293 1.547695 13 C 4.646236 3.295228 4.151538 11.791657 1.531797 14 C 2.990748 5.401141 6.896893 10.057754 2.546041 15 C 1.295569 4.944874 6.472714 8.867893 2.533827 16 C 5.512201 4.080336 4.239071 12.903981 2.561977 17 C 5.450284 3.625336 4.532052 12.157371 2.550763 18 C 1.380406 6.091741 7.842388 6.862883 4.402043 19 C 6.838113 4.971760 4.699975 14.195374 3.854832 20 C 6.787469 4.593968 4.967255 13.508916 3.841882 21 C 6.092434 2.198801 1.321992 12.494222 3.526321 22 C 2.315318 6.488872 7.938742 7.763508 4.758431 23 C 7.360702 5.161069 5.025352 14.443280 4.321192 24 C 2.459640 6.863771 8.776976 5.388012 5.521757 25 C 6.526642 1.322103 1.355285 12.089873 4.072612 26 C 3.738944 8.063293 9.888782 4.831452 6.811547 27 C 2.839519 6.681004 8.776422 4.833390 5.579553 28 C 4.876645 8.952118 10.866433 3.508778 7.915600 29 C 4.223795 7.725674 9.861569 3.509796 6.879802 30 C 5.069496 8.800561 10.853427 2.596070 7.944403 31 C 6.473675 9.958354 12.036804 1.157859 9.274093 32 H 3.328335 4.935352 5.914367 10.939702 2.141182 33 H 3.021839 2.719784 4.205529 9.465177 2.158579 34 H 3.983142 3.302077 3.914869 11.045139 2.200460 35 H 2.745702 5.332775 7.092729 9.261832 2.808158 36 H 4.029913 5.488402 6.788974 11.017062 2.767007 37 H 3.216633 6.408049 7.849756 10.085663 3.494074 38 H 3.793319 2.056052 4.155121 9.725307 1.936520 39 H 5.212231 3.584634 4.916261 11.443662 2.722619 40 H 7.580823 5.773861 5.179012 15.045197 4.715651 41 H 7.524707 5.210712 5.614676 13.910582 4.717540 42 H 6.390468 3.226155 2.154150 13.049742 3.916059 43 H 3.357917 7.318864 8.664979 7.727026 5.768933 44 H 7.261524 2.101834 2.150316 12.339644 4.910949 45 H 4.091750 8.458482 10.125699 5.636081 7.098670 46 H 2.465337 5.913076 8.071394 5.653777 4.793257 47 H 5.842032 9.910749 11.762697 3.486959 8.898076 48 H 4.859244 7.870973 10.070409 3.488244 7.212884 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520634 2.530494 0.000000 14 C 1.530731 3.901052 3.063791 0.000000 15 C 1.507279 2.885018 3.859986 2.489018 0.000000 16 C 3.168957 3.064410 1.393397 3.851152 4.491650 17 C 3.545278 3.662695 1.395438 3.581509 4.887167 18 C 3.670315 4.413617 5.877773 4.268774 2.216168 19 C 4.441952 4.372844 2.449436 4.864501 5.826596 20 C 4.719826 4.818154 2.436561 4.643420 6.142650 21 C 4.797971 2.528502 3.431352 6.004350 5.389245 22 C 3.914221 4.497979 6.158666 4.777195 2.434920 23 C 5.055962 5.075965 2.789395 5.168428 6.510606 24 C 4.938172 5.557718 7.015989 5.309542 3.584436 25 C 5.598205 3.472858 4.011156 6.515072 6.178057 26 C 6.158340 6.705476 8.314006 6.566627 4.720258 27 C 5.220275 5.803980 7.018245 5.359246 4.124500 28 C 7.352370 7.842401 9.418111 7.639630 5.970762 29 C 6.583382 7.084554 8.291861 6.625635 5.510194 30 C 7.534131 8.006956 9.407910 7.664530 6.299917 31 C 8.917973 9.344148 10.716214 8.976346 7.720204 32 H 1.095212 2.810901 2.639339 2.160474 2.117562 33 H 2.858852 1.092818 3.454753 4.184315 2.638492 34 H 2.721005 1.089966 2.898337 4.204261 3.024627 35 H 2.159029 4.166124 3.517028 1.090422 2.733228 36 H 2.170126 4.240024 2.695093 1.092390 3.442964 37 H 2.162589 4.697373 4.012198 1.092042 2.723510 38 H 3.226432 2.446553 2.690523 3.761477 3.748619 39 H 3.728867 3.918103 2.132585 3.568128 4.905860 40 H 5.161323 5.044251 3.425975 5.658828 6.477098 41 H 5.600211 5.738210 3.423517 5.337450 6.997311 42 H 4.941272 2.861603 3.750824 6.231801 5.522236 43 H 4.949315 5.355857 7.154966 5.826329 3.494614 44 H 6.457988 4.455883 4.798681 7.242053 7.036864 45 H 6.334372 6.879598 8.581744 6.861398 4.839867 46 H 4.573033 5.191615 6.164943 4.615625 3.722046 47 H 8.290724 8.752550 10.406935 8.609100 6.866838 48 H 7.054419 7.519878 8.542373 6.965725 6.147736 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629579 6.767131 0.000000 19 C 1.383788 2.789286 7.987233 0.000000 20 C 2.755618 1.391966 8.106093 2.427627 0.000000 21 C 3.398127 4.190204 6.857539 4.126841 4.810269 22 C 6.645741 7.245287 1.368252 8.000823 8.518342 23 C 2.362590 2.386381 8.615106 1.386758 1.385446 24 C 7.905294 7.744999 1.475048 9.253356 9.116288 25 C 4.530537 4.160775 7.376235 5.128578 4.793570 26 C 9.120739 9.105991 2.508357 10.482701 10.472976 27 C 8.091283 7.513276 2.483405 9.388910 8.886510 28 C 10.315655 10.099434 3.779039 11.669333 11.478163 29 C 9.414246 8.684325 3.762842 10.693701 10.045176 30 C 10.446892 9.911039 4.266837 11.764973 11.284600 31 C 11.800680 11.136597 5.705031 13.103468 12.499027 32 H 2.764786 3.838769 4.315546 3.982445 4.802746 33 H 4.122617 4.471437 3.646364 5.449178 5.723259 34 H 2.942613 4.212115 4.664319 4.231370 5.212350 35 H 4.562701 3.779989 4.065105 5.580976 4.942190 36 H 3.396587 2.952241 5.333824 4.171907 3.800960 37 H 4.583022 4.585400 4.292727 5.540192 5.537594 38 H 3.965332 2.860467 4.912201 5.016833 4.174286 39 H 3.354143 1.083668 6.547057 3.872909 2.149221 40 H 2.153703 3.871879 8.651146 1.082637 3.412787 41 H 3.838628 2.167531 8.870426 3.399835 1.083183 42 H 3.330095 4.696297 7.080671 3.993483 5.207736 43 H 7.560493 8.280090 2.212981 8.906804 9.541348 44 H 5.405017 4.680748 8.118788 5.875308 5.197086 45 H 9.245227 9.498298 2.735602 10.610027 10.839695 46 H 7.320675 6.546639 2.670845 8.573763 7.909268 47 H 11.252727 11.133515 4.656007 12.615140 12.510789 48 H 9.752956 8.767691 4.633069 10.977075 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.826655 0.000000 23 C 4.758969 8.821414 0.000000 24 C 7.918176 2.537391 9.766434 0.000000 25 C 2.090235 7.695713 5.221126 8.150145 0.000000 26 C 9.003346 3.025040 11.070241 1.401045 9.316741 27 C 8.078466 3.766065 9.710871 1.400616 7.961390 28 C 10.076469 4.406671 12.172463 2.421669 10.187070 29 C 9.256917 4.947773 10.945540 2.421381 8.959676 30 C 10.190475 5.204639 12.115778 2.791943 10.024333 31 C 11.451246 6.618707 13.392897 4.230153 11.141155 32 H 4.771658 4.231915 4.832352 5.696926 5.925486 33 H 3.247454 3.810825 6.103120 4.673934 3.887817 34 H 2.644017 4.430029 5.190925 5.952984 4.134142 35 H 6.319831 4.864803 5.706929 4.855066 6.508489 36 H 5.987946 5.799206 4.310937 6.371338 6.459734 37 H 6.876810 4.681370 5.933986 5.332553 7.535329 38 H 3.771935 5.618771 5.064297 5.613393 3.253631 39 H 4.686747 7.215985 3.373129 7.353776 4.248625 40 H 4.576639 8.516296 2.162657 9.981145 5.824636 41 H 5.648973 9.387096 2.140922 9.782597 5.311092 42 H 1.081176 6.848182 4.882689 8.255925 3.151148 43 H 7.545262 1.079838 9.791161 2.941987 8.480717 44 H 3.134361 8.546860 5.754896 8.764094 1.080414 45 H 9.151813 2.730063 11.315510 2.161485 9.687404 46 H 7.431017 4.028038 8.798798 2.145881 7.197639 47 H 10.952642 5.071804 13.167741 3.406368 11.125373 48 H 9.583916 5.889868 11.097355 3.406281 9.060687 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385771 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408259 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455629 2.455917 1.438211 32 H 6.806690 6.149002 8.075950 7.527919 8.390406 33 H 5.777849 4.945260 6.873906 6.188476 7.049667 34 H 6.985804 6.416426 8.216161 7.736786 8.546299 35 H 6.174859 4.652253 7.114070 5.834987 6.967803 36 H 7.647679 6.341441 8.703445 7.575862 8.671508 37 H 6.463110 5.534544 7.556028 6.774893 7.691258 38 H 6.953331 5.251426 7.813103 6.339459 7.545525 39 H 8.744650 6.943000 9.630158 8.022100 9.308777 40 H 11.152231 10.223559 12.387274 11.555173 12.571269 41 H 11.163662 9.422926 12.095410 10.502786 11.794654 42 H 9.271272 8.578307 10.424424 9.811775 10.669233 43 H 2.918965 4.303467 4.249725 5.302136 5.278843 44 H 9.937183 8.431254 10.706457 9.320141 10.423566 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393784 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407972 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799620 0.000000 33 H 8.374471 3.334605 0.000000 34 H 9.924453 2.566983 1.782948 0.000000 35 H 8.216382 3.061722 4.256654 4.694776 0.000000 36 H 9.955470 2.505357 4.743352 4.526533 1.777876 37 H 9.003861 2.489524 4.906075 4.832812 1.774883 38 H 8.724890 4.038435 2.560081 3.504349 3.444075 39 H 10.465623 4.291169 4.512847 4.671377 3.443213 40 H 13.936250 4.519372 6.127590 4.697628 6.468659 41 H 12.945143 5.776032 6.578455 6.220284 5.492478 42 H 11.976930 4.679807 3.639193 2.536348 6.705845 43 H 6.621310 5.168724 4.626632 5.191916 5.927361 44 H 11.451909 6.865466 4.777049 5.185849 7.122948 45 H 4.587885 6.828313 5.988093 6.993205 6.630731 46 H 4.602632 5.585753 4.437521 5.914171 3.811084 47 H 2.673018 8.952823 7.771453 9.058238 8.129062 48 H 2.673021 8.063425 6.671747 8.275652 6.063673 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955954 4.797241 0.000000 39 H 3.077611 4.621774 2.399861 0.000000 40 H 4.995322 6.212460 5.991677 4.955479 0.000000 41 H 4.453621 6.224436 4.735082 2.503625 4.296628 42 H 6.210677 6.993551 4.582501 5.349898 4.206004 43 H 6.844191 5.659188 6.596736 8.270935 9.355809 44 H 7.145241 8.296234 3.771422 4.611095 6.599795 45 H 7.948979 6.662747 7.476544 9.249047 11.191677 46 H 5.522752 4.943285 4.327101 5.919780 9.460090 47 H 9.684723 8.462093 8.848643 10.690297 13.295987 48 H 7.829970 7.198314 6.429547 8.000168 11.895188 41 42 43 44 45 41 H 0.000000 42 H 6.132318 0.000000 43 H 10.429072 7.498135 0.000000 44 H 5.515692 4.167304 9.335134 0.000000 45 H 11.601657 9.297627 2.271453 10.387142 0.000000 46 H 8.400234 7.998338 4.771052 7.636215 4.294261 47 H 13.148901 11.253820 4.707477 11.655083 2.462726 48 H 10.447410 10.229729 6.321796 9.306242 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893465 0.0618533 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466483243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 422. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000762 -0.000003094 -0.000001214 2 9 0.000000390 -0.000002434 -0.000000347 3 9 0.000000280 0.000001298 -0.000000226 4 8 -0.000000146 0.000001373 0.000000994 5 7 0.000000827 -0.000001300 0.000003314 6 7 -0.000000448 -0.000000103 -0.000001324 7 7 -0.000001194 0.000000540 0.000003988 8 7 -0.000000126 -0.000001760 0.000004977 9 7 -0.000000125 0.000002844 0.000000072 10 6 -0.000000305 0.000000251 -0.000000665 11 6 0.000000357 -0.000000719 -0.000001715 12 6 -0.000000027 -0.000001599 0.000001381 13 6 0.000000358 0.000000157 0.000000758 14 6 0.000000086 0.000001360 -0.000002575 15 6 0.000000193 -0.000001055 -0.000002353 16 6 -0.000000027 -0.000000802 -0.000001127 17 6 -0.000000374 0.000001848 0.000000038 18 6 0.000000939 -0.000001215 -0.000001022 19 6 0.000000270 -0.000000629 -0.000000290 20 6 0.000000191 0.000002331 0.000000098 21 6 -0.000000914 -0.000001617 0.000003487 22 6 -0.000000147 -0.000002691 -0.000002062 23 6 -0.000000780 0.000000795 -0.000000195 24 6 -0.000000079 -0.000000310 -0.000001069 25 6 0.000000452 0.000000491 0.000003821 26 6 -0.000000149 -0.000001140 -0.000001243 27 6 0.000000162 0.000001259 -0.000000352 28 6 0.000000546 -0.000000167 -0.000001509 29 6 -0.000000249 0.000002171 -0.000000302 30 6 -0.000000167 0.000001253 -0.000000168 31 6 -0.000000472 0.000001804 0.000000037 32 1 0.000000132 -0.000001355 -0.000002136 33 1 0.000000042 -0.000001444 0.000001435 34 1 0.000000271 -0.000002503 0.000000894 35 1 -0.000000035 0.000001953 -0.000002447 36 1 0.000000022 0.000001455 -0.000002915 37 1 0.000000228 0.000000635 -0.000004040 38 1 -0.000000234 0.000001451 0.000001659 39 1 -0.000000445 0.000002872 0.000000359 40 1 0.000000106 -0.000001596 -0.000000823 41 1 -0.000000341 0.000003418 0.000000300 42 1 0.000000355 -0.000003294 0.000003039 43 1 0.000000399 -0.000003780 -0.000001487 44 1 -0.000000522 0.000001074 0.000005756 45 1 0.000000356 -0.000002350 -0.000001678 46 1 -0.000000239 0.000001965 -0.000000260 47 1 0.000000092 -0.000000994 -0.000001221 48 1 -0.000000272 0.000003352 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005756 RMS 0.000001612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000144 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 19 DE= -1.68D-11 DEPred=-4.17D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 7.65D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00224 0.00253 0.00417 0.00542 0.00610 Eigenvalues --- 0.00853 0.00928 0.01258 0.01351 0.01491 Eigenvalues --- 0.01557 0.01803 0.01862 0.02077 0.02099 Eigenvalues --- 0.02147 0.02151 0.02174 0.02185 0.02193 Eigenvalues --- 0.02194 0.02202 0.02205 0.02213 0.02229 Eigenvalues --- 0.02236 0.02257 0.02273 0.02281 0.02302 Eigenvalues --- 0.02441 0.02491 0.02505 0.02811 0.03980 Eigenvalues --- 0.04751 0.04889 0.05184 0.05491 0.05630 Eigenvalues --- 0.05672 0.05727 0.05981 0.06715 0.06982 Eigenvalues --- 0.07614 0.08262 0.08389 0.09278 0.12467 Eigenvalues --- 0.14720 0.15657 0.15745 0.15927 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16022 0.16078 0.16107 0.16278 0.17090 Eigenvalues --- 0.17449 0.19339 0.20465 0.21965 0.22337 Eigenvalues --- 0.22712 0.23181 0.23458 0.23959 0.24096 Eigenvalues --- 0.24332 0.24542 0.24893 0.24956 0.25001 Eigenvalues --- 0.25193 0.25440 0.25970 0.26307 0.27617 Eigenvalues --- 0.28624 0.28789 0.29419 0.30633 0.31555 Eigenvalues --- 0.32018 0.32940 0.33937 0.34058 0.34498 Eigenvalues --- 0.34568 0.34589 0.34626 0.34899 0.35230 Eigenvalues --- 0.35476 0.35480 0.35548 0.35553 0.35631 Eigenvalues --- 0.35634 0.35716 0.35911 0.36117 0.36397 Eigenvalues --- 0.37048 0.39788 0.40114 0.41919 0.42630 Eigenvalues --- 0.43048 0.44107 0.44670 0.45905 0.46438 Eigenvalues --- 0.46656 0.46803 0.47273 0.47500 0.47603 Eigenvalues --- 0.48016 0.49191 0.49599 0.50385 0.52268 Eigenvalues --- 0.52849 0.53877 0.55054 0.56685 0.61615 Eigenvalues --- 0.63975 0.65426 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.00394979D-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= 2.23635122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 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D102 0.02235 -0.00000 0.00000 0.00000 0.00000 0.02235 D103 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D104 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D109 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12356 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00472 0.00000 0.00000 -0.00000 -0.00000 -0.00472 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.348434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560136 2.612016 2 9 0 -3.552203 -0.910988 1.745682 3 9 0 -6.943082 -0.983071 -1.477767 4 8 0 -0.785013 0.298098 -1.230252 5 7 0 -2.192971 2.003657 0.778965 6 7 0 1.566527 -1.041448 0.239818 7 7 0 -1.985871 2.739930 -0.332111 8 7 0 -3.815922 3.469134 0.763704 9 7 0 8.688768 0.796629 -1.724831 10 6 0 -1.505400 -0.183552 -0.122298 11 6 0 -0.868999 -1.543431 0.285303 12 6 0 -1.379002 0.831690 1.039024 13 6 0 -2.976903 -0.398797 -0.489382 14 6 0 -0.780947 -2.493060 -0.912022 15 6 0 0.495676 -1.356658 0.897404 16 6 0 -3.934026 -0.757198 0.457728 17 6 0 -3.423588 -0.245699 -1.802502 18 6 0 2.664843 -0.936503 1.069401 19 6 0 -5.270649 -0.959314 0.161993 20 6 0 -4.756610 -0.439965 -2.153047 21 6 0 -3.293454 2.441168 1.410213 22 6 0 2.410090 -1.179612 2.391563 23 6 0 -5.655603 -0.793401 -1.159893 24 6 0 3.969118 -0.574426 0.483284 25 6 0 -2.982702 3.607680 -0.296177 26 6 0 5.153950 -0.668245 1.225105 27 6 0 4.027165 -0.126862 -0.842628 28 6 0 6.370096 -0.314489 0.662781 29 6 0 5.239180 0.227875 -1.415752 30 6 0 6.414208 0.136031 -0.662020 31 6 0 7.674188 0.501994 -1.251064 32 1 0 -1.523726 -1.975461 1.049614 33 1 0 -0.333107 1.138607 1.117494 34 1 0 -1.706373 0.406894 1.987919 35 1 0 -0.117201 -2.072709 -1.668174 36 1 0 -1.769033 -2.648688 -1.351093 37 1 0 -0.384595 -3.459338 -0.593014 38 1 0 -1.019295 1.235571 -1.347003 39 1 0 -2.698146 0.024277 -2.560910 40 1 0 -5.980146 -1.232927 0.932610 41 1 0 -5.100887 -0.322097 -3.173275 42 1 0 -3.660509 1.989098 2.321171 43 1 0 3.088555 -1.148515 3.231068 44 1 0 -3.105051 4.364382 -1.057575 45 1 0 5.132321 -1.032141 2.246653 46 1 0 3.108850 -0.059582 -1.413998 47 1 0 7.285593 -0.390170 1.238524 48 1 0 5.282032 0.576581 -2.441471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732995 4.679089 0.000000 4 O 4.536165 4.239743 6.294797 0.000000 5 N 4.972960 3.358156 6.047887 2.988014 0.000000 6 N 2.561388 5.337233 8.681414 3.079810 4.867974 7 N 5.886544 4.483282 6.304538 2.865529 1.348880 8 N 7.040649 4.496587 5.884339 4.818479 2.186739 9 N 9.346847 12.837515 15.734773 9.499772 11.231124 10 C 3.803268 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119660 6.349559 2.386460 3.818172 12 C 3.568470 2.873864 6.370760 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954421 4.152855 6.369618 2.809244 5.007366 15 C 1.745485 4.159751 7.817681 2.984176 4.305179 16 C 5.219137 1.352134 3.584909 3.725482 3.279755 17 C 6.216646 3.612307 3.610541 2.754136 3.638405 18 C 2.535673 6.253773 9.939943 4.325986 5.685706 19 C 6.529113 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143654 4.597851 21 C 5.815156 3.378822 5.778029 4.225763 1.341995 22 C 1.715947 6.003188 10.123842 5.050729 5.824247 23 C 7.474326 3.588939 1.339635 4.991890 4.855154 24 C 3.982021 7.633950 11.094540 5.128281 6.686200 25 C 7.007698 4.991180 6.177035 4.081135 2.086264 26 C 4.701166 8.725080 12.399307 6.498760 7.830411 27 C 4.971833 8.047424 11.021924 4.846432 6.771910 28 C 6.076207 9.999026 13.500728 7.426603 8.872058 29 C 6.289642 9.411700 12.242456 6.027457 7.950286 30 C 6.757447 10.306437 13.428888 7.223430 8.924573 31 C 8.191460 11.705079 14.694263 8.461683 10.185128 32 H 2.791064 2.394230 6.061511 3.303417 4.044073 33 H 3.270028 3.867562 7.411387 2.534282 2.078944 34 H 3.209302 2.280916 6.431648 3.349234 2.061067 35 H 4.397422 4.980286 6.914927 2.501695 5.187877 36 H 4.821206 3.973577 5.437013 3.109091 5.134315 37 H 3.894841 4.690131 7.066006 3.832067 5.915815 38 H 5.159977 4.537404 6.326984 0.973331 2.547000 39 H 6.416328 4.488972 4.495267 2.346424 3.915088 40 H 6.945640 2.580627 2.607603 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773547 5.430038 42 H 5.669838 2.958617 5.834467 4.872429 2.128915 43 H 2.452489 6.808999 11.083061 6.082812 6.621444 44 H 7.964825 5.990636 6.595627 4.684768 3.126946 45 H 4.427671 8.699805 12.636814 6.990941 8.064123 46 H 4.900793 7.421462 10.094465 3.914571 6.097159 47 H 6.778663 10.862149 14.497757 8.467777 9.786969 48 H 7.115436 9.888823 12.361822 6.193032 8.263378 6 7 8 9 10 6 N 0.000000 7 N 5.219717 0.000000 8 N 7.042057 2.254249 0.000000 9 N 7.613454 10.939104 13.026986 0.000000 10 C 3.209961 2.970121 4.411987 10.365806 0.000000 11 C 2.487135 4.469428 5.834298 10.043277 1.555769 12 C 3.580994 2.426866 3.601457 10.440312 1.547696 13 C 4.646234 3.295221 4.151514 11.791660 1.531797 14 C 2.990744 5.401140 6.896875 10.057744 2.546041 15 C 1.295569 4.944877 6.472714 8.867892 2.533827 16 C 5.512202 4.080326 4.239040 12.903987 2.561977 17 C 5.450278 3.625336 4.532033 12.157370 2.550763 18 C 1.380406 6.091760 7.842411 6.862882 4.402047 19 C 6.838112 4.971751 4.699940 14.195378 3.854831 20 C 6.787462 4.593967 4.967232 13.508912 3.841881 21 C 6.092442 2.198801 1.321992 12.494264 3.526312 22 C 2.315318 6.488889 7.938766 7.763506 4.758435 23 C 7.360698 5.161064 5.025322 14.443279 4.321192 24 C 2.459640 6.863797 8.777007 5.388011 5.521763 25 C 6.526651 1.322103 1.355285 12.089924 4.072603 26 C 3.738940 8.063350 9.888852 4.831451 6.811561 27 C 2.839524 6.680997 8.776418 4.833390 5.579549 28 C 4.876642 8.952177 10.866506 3.508777 7.915614 29 C 4.223798 7.725675 9.861575 3.509796 6.879801 30 C 5.069495 8.800594 10.853471 2.596069 7.944409 31 C 6.473674 9.958391 12.036853 1.157859 9.274100 32 H 3.328335 4.935348 5.914349 10.939701 2.141181 33 H 3.021848 2.719782 4.205535 9.465199 2.158578 34 H 3.983143 3.302077 3.914871 11.045151 2.200462 35 H 2.745701 5.332775 7.092714 9.261825 2.808157 36 H 4.029911 5.488401 6.788952 11.017055 2.767008 37 H 3.216625 6.408048 7.849740 10.085642 3.494074 38 H 3.793322 2.056057 4.155119 9.725323 1.936520 39 H 5.212224 3.584641 4.916251 11.443660 2.722620 40 H 7.580825 5.773851 5.178975 15.045203 4.715652 41 H 7.524698 5.210715 5.614658 13.910576 4.717540 42 H 6.390473 3.226154 2.154151 13.049779 3.916049 43 H 3.357917 7.318883 8.665009 7.727024 5.768938 44 H 7.261533 2.101834 2.150317 12.339702 4.910939 45 H 4.091743 8.458558 10.125792 5.636080 7.098688 46 H 2.465345 5.913030 8.071350 5.653777 4.793241 47 H 5.842028 9.910825 11.762794 3.486957 8.898095 48 H 4.859249 7.870952 10.070391 3.488243 7.212877 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393397 3.851148 4.491652 17 C 3.545273 3.662699 1.395439 3.581499 4.887162 18 C 3.670315 4.413628 5.877775 4.268768 2.216168 19 C 4.441950 4.372847 2.449436 4.864494 5.826596 20 C 4.719821 4.818159 2.436562 4.643408 6.142645 21 C 4.797961 2.528502 3.431336 6.004337 5.389244 22 C 3.914220 4.497991 6.158670 4.777190 2.434920 23 C 5.055958 5.075970 2.789396 5.168418 6.510604 24 C 4.938172 5.557733 7.015991 5.309535 3.584436 25 C 5.598197 3.472857 4.011137 6.515061 6.178058 26 C 6.158335 6.705512 8.314014 6.566602 4.720255 27 C 5.220279 5.803971 7.018241 5.359259 4.124503 28 C 7.352366 7.842436 9.418120 7.639607 5.970760 29 C 6.583385 7.084550 8.291857 6.625644 5.510196 30 C 7.534130 8.006973 9.407912 7.664521 6.299916 31 C 8.917972 9.344166 10.716217 8.976336 7.720203 32 H 1.095212 2.810899 2.639338 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638497 34 H 2.721005 1.089966 2.898345 4.204260 3.024626 35 H 2.159029 4.166125 3.517020 1.090422 2.733229 36 H 2.170126 4.240025 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012195 1.092042 2.723507 38 H 3.226432 2.446555 2.690520 3.761476 3.748620 39 H 3.728862 3.918109 2.132586 3.568118 4.905856 40 H 5.161322 5.044254 3.425975 5.658822 6.477100 41 H 5.600205 5.738216 3.423518 5.337436 6.997304 42 H 4.941260 2.861602 3.750809 6.231785 5.522234 43 H 4.949315 5.355869 7.154971 5.826323 3.494614 44 H 6.457980 4.455882 4.798660 7.242041 7.036865 45 H 6.334363 6.879648 8.581755 6.861359 4.839861 46 H 4.573042 5.191579 6.164931 4.615660 3.722051 47 H 8.290718 8.752596 10.406947 8.609069 6.866835 48 H 7.054426 7.519860 8.542366 6.965747 6.147739 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398103 4.190194 6.857559 4.126818 4.810257 22 C 6.645748 7.245286 1.368252 8.000829 8.518342 23 C 2.362590 2.386381 8.615106 1.386759 1.385446 24 C 7.905299 7.744997 1.475047 9.253359 9.116285 25 C 4.530514 4.160760 7.376258 5.128553 4.793553 26 C 9.120751 9.105993 2.508357 10.482709 10.472975 27 C 8.091281 7.513269 2.483404 9.388907 8.886503 28 C 10.315667 10.099436 3.779039 11.669341 11.478163 29 C 9.414245 8.684319 3.762841 10.693699 10.045169 30 C 10.446897 9.911037 4.266836 11.764976 11.284596 31 C 11.800685 11.136595 5.705030 13.103471 12.499023 32 H 2.764786 3.838765 4.315546 3.982444 4.802742 33 H 4.122619 4.471437 3.646382 5.449181 5.723260 34 H 2.942624 4.212125 4.664325 4.231381 5.212362 35 H 4.562695 3.779974 4.065102 5.580966 4.942173 36 H 3.396581 2.952233 5.333820 4.171897 3.800948 37 H 4.583021 4.585391 4.292714 5.540187 5.537584 38 H 3.965330 2.860466 4.912208 5.016831 4.174285 39 H 3.354144 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651152 1.082637 3.412787 41 H 3.838627 2.167531 8.870421 3.399835 1.083183 42 H 3.330072 4.696289 7.080688 3.993461 5.207727 43 H 7.560502 8.280091 2.212980 8.906812 9.541350 44 H 5.404991 4.680730 8.118811 5.875279 5.197063 45 H 9.245242 9.498301 2.735601 10.610037 10.839695 46 H 7.320665 6.546627 2.670843 8.573754 7.909257 47 H 11.252742 11.133520 4.656007 12.615151 12.510790 48 H 9.752951 8.767682 4.633068 10.977070 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826676 0.000000 23 C 4.758952 8.821417 0.000000 24 C 7.918203 2.537390 9.766434 0.000000 25 C 2.090235 7.695734 5.221103 8.150176 0.000000 26 C 9.003407 3.025043 11.070244 1.401045 9.316809 27 C 8.078461 3.766060 9.710867 1.400616 7.961385 28 C 10.076532 4.406674 12.172466 2.421669 10.187142 29 C 9.256920 4.947769 10.945536 2.421381 8.959680 30 C 10.190511 5.204638 12.115777 2.791942 10.024376 31 C 11.451286 6.618705 13.392896 4.230152 11.141203 32 H 4.771643 4.231916 4.832349 5.696926 5.925474 33 H 3.247461 3.810843 6.103123 4.673954 3.887820 34 H 2.644019 4.430034 5.190939 5.952992 4.134144 35 H 6.319820 4.864801 5.706915 4.855062 6.508479 36 H 5.987930 5.799201 4.310925 6.371333 6.459720 37 H 6.876797 4.681358 5.933978 5.332537 7.535318 38 H 3.771936 5.618778 5.064295 5.613404 3.253630 39 H 4.686744 7.215984 3.373129 7.353773 4.248619 40 H 4.576614 8.516305 2.162656 9.981151 5.824609 41 H 5.648966 9.387094 2.140922 9.782591 5.311079 42 H 1.081176 6.848200 4.882674 8.255948 3.151149 43 H 7.545288 1.079838 9.791167 2.941986 8.480744 44 H 3.134362 8.546883 5.754869 8.764127 1.080414 45 H 9.151895 2.730071 11.315514 2.161484 9.687494 46 H 7.430976 4.028030 8.798789 2.145881 7.197593 47 H 10.952724 5.071808 13.167746 3.406368 11.125466 48 H 9.583898 5.889863 11.097349 3.406281 9.060667 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806685 6.149007 8.075945 7.527922 8.390405 33 H 5.777896 4.945246 6.873950 6.188469 7.049688 34 H 6.985831 6.416413 8.216188 7.736778 8.546309 35 H 6.174837 4.652270 7.114050 5.834999 6.967796 36 H 7.647656 6.341456 8.703424 7.575873 8.671501 37 H 6.463067 5.534558 7.555987 6.774901 7.691240 38 H 6.953359 5.251417 7.813131 6.339454 7.545539 39 H 8.744650 6.942993 9.630159 8.022093 9.308774 40 H 11.152242 10.223558 12.387285 11.555173 12.571274 41 H 11.163657 9.422917 12.095406 10.502777 11.794647 42 H 9.271327 8.578301 10.424481 9.811776 10.669265 43 H 2.918972 4.303459 4.249730 5.302129 5.278841 44 H 9.937255 8.431250 10.706534 9.320148 10.423613 45 H 1.084642 3.403609 2.134423 3.874568 3.386480 46 H 3.393784 1.083648 3.874754 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374492 3.334607 0.000000 34 H 9.924464 2.566981 1.782948 0.000000 35 H 8.216375 3.061722 4.256655 4.694776 0.000000 36 H 9.955462 2.505355 4.743354 4.526534 1.777876 37 H 9.003842 2.489525 4.906076 4.832811 1.774883 38 H 8.724905 4.038434 2.560078 3.504352 3.444073 39 H 10.465620 4.291166 4.512848 4.671387 3.443197 40 H 13.936256 4.519373 6.127594 4.697641 6.468651 41 H 12.945136 5.776027 6.578456 6.220296 5.492458 42 H 11.976965 4.679789 3.639200 2.536350 6.705832 43 H 6.621308 5.168725 4.626651 5.191922 5.927358 44 H 11.451963 6.865453 4.777051 5.185850 7.122936 45 H 4.587885 6.828302 5.988159 6.993247 6.630696 46 H 4.602632 5.585762 4.437474 5.914137 3.811127 47 H 2.673016 8.952817 7.771512 9.058275 8.129033 48 H 2.673021 8.063432 6.671723 8.275633 6.063699 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797240 0.000000 39 H 3.077605 4.621765 2.399863 0.000000 40 H 4.995313 6.212457 5.991675 4.955479 0.000000 41 H 4.453608 6.224423 4.735081 2.503623 4.296627 42 H 6.210657 6.993535 4.582501 5.349896 4.205980 43 H 6.844185 5.659176 6.596744 8.270935 9.355821 44 H 7.145226 8.296222 3.771420 4.611085 6.599764 45 H 7.948942 6.662684 7.476581 9.249048 11.191691 46 H 5.522787 4.943330 4.327065 5.919767 9.460083 47 H 9.684692 8.462039 8.848680 10.690299 13.296001 48 H 7.829994 7.198340 6.429529 8.000159 11.895184 41 42 43 44 45 41 H 0.000000 42 H 6.132313 0.000000 43 H 10.429072 7.498159 0.000000 44 H 5.515673 4.167306 9.335162 0.000000 45 H 11.601652 9.297703 2.271474 10.387236 0.000000 46 H 8.400223 7.998299 4.771040 7.636168 4.294260 47 H 13.148897 11.253896 4.707487 11.655184 2.462728 48 H 10.447400 10.229712 6.321787 9.306222 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618531 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469817673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3500 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000687 -0.000003568 -0.000001674 2 9 0.000000340 -0.000002402 -0.000000378 3 9 0.000000005 0.000001290 -0.000000303 4 8 -0.000000359 0.000001411 0.000000639 5 7 -0.000000198 -0.000001335 0.000002950 6 7 -0.000000593 -0.000000521 -0.000001167 7 7 -0.000000446 0.000000391 0.000003679 8 7 -0.000000193 -0.000001886 0.000004950 9 7 -0.000000518 0.000002740 0.000000267 10 6 -0.000000024 0.000000137 -0.000000222 11 6 0.000000248 -0.000000278 -0.000001561 12 6 0.000000122 -0.000001472 0.000001138 13 6 -0.000000034 0.000000211 0.000000361 14 6 0.000000088 0.000001035 -0.000002694 15 6 0.000000428 -0.000000768 -0.000002247 16 6 0.000000346 -0.000000737 -0.000000750 17 6 -0.000000338 0.000001891 0.000000048 18 6 0.000000711 -0.000001189 -0.000000819 19 6 -0.000000119 -0.000000631 -0.000000656 20 6 0.000000057 0.000002273 0.000000009 21 6 -0.000000253 -0.000001328 0.000003496 22 6 0.000000074 -0.000002513 -0.000001690 23 6 -0.000000304 0.000000839 0.000000060 24 6 0.000000160 -0.000000402 -0.000000927 25 6 0.000000187 0.000000209 0.000004537 26 6 0.000000146 -0.000001080 -0.000001332 27 6 -0.000000007 0.000001391 -0.000000682 28 6 -0.000000042 -0.000000280 -0.000001041 29 6 -0.000000303 0.000002006 -0.000000241 30 6 -0.000000207 0.000001263 -0.000000223 31 6 0.000000349 0.000002091 -0.000000431 32 1 0.000000216 -0.000001452 -0.000002052 33 1 0.000000054 -0.000001430 0.000001552 34 1 0.000000124 -0.000002532 0.000000798 35 1 -0.000000017 0.000001982 -0.000002393 36 1 0.000000026 0.000001447 -0.000002912 37 1 0.000000218 0.000000635 -0.000004103 38 1 -0.000000258 0.000001561 0.000001732 39 1 -0.000000290 0.000002947 0.000000440 40 1 0.000000219 -0.000001613 -0.000000683 41 1 -0.000000332 0.000003451 0.000000302 42 1 0.000000159 -0.000003178 0.000002930 43 1 0.000000438 -0.000003645 -0.000001625 44 1 -0.000000536 0.000001062 0.000005819 45 1 0.000000320 -0.000002302 -0.000001616 46 1 -0.000000222 0.000001862 -0.000000352 47 1 0.000000176 -0.000000918 -0.000001111 48 1 -0.000000306 0.000003336 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000120 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= 1.50D-11 DEPred=-3.35D-11 R=-4.48D-01 Trust test=-4.48D-01 RLast= 1.25D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00310 0.00430 0.00456 0.00560 Eigenvalues --- 0.00871 0.00903 0.01233 0.01387 0.01485 Eigenvalues --- 0.01553 0.01804 0.01890 0.02071 0.02099 Eigenvalues --- 0.02148 0.02151 0.02177 0.02184 0.02189 Eigenvalues --- 0.02197 0.02202 0.02211 0.02214 0.02236 Eigenvalues --- 0.02258 0.02272 0.02281 0.02304 0.02414 Eigenvalues --- 0.02467 0.02500 0.02556 0.02808 0.03983 Eigenvalues --- 0.04808 0.04909 0.05188 0.05543 0.05642 Eigenvalues --- 0.05727 0.05739 0.06070 0.06776 0.07012 Eigenvalues --- 0.07688 0.08232 0.08387 0.09273 0.12425 Eigenvalues --- 0.14729 0.15468 0.15765 0.15945 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16033 0.16084 0.16119 0.16295 0.17111 Eigenvalues --- 0.17419 0.19536 0.20535 0.21968 0.22316 Eigenvalues --- 0.22732 0.22979 0.23501 0.23978 0.24186 Eigenvalues --- 0.24278 0.24464 0.24902 0.24987 0.25040 Eigenvalues --- 0.25191 0.25483 0.25968 0.26331 0.27642 Eigenvalues --- 0.28648 0.28773 0.29434 0.30440 0.31567 Eigenvalues --- 0.32360 0.32864 0.33859 0.34074 0.34521 Eigenvalues --- 0.34571 0.34581 0.34657 0.34889 0.35213 Eigenvalues --- 0.35468 0.35480 0.35550 0.35598 0.35636 Eigenvalues --- 0.35649 0.35713 0.35908 0.36126 0.36308 Eigenvalues --- 0.37069 0.39902 0.40125 0.41947 0.42673 Eigenvalues --- 0.43054 0.44100 0.45009 0.45916 0.46414 Eigenvalues --- 0.46660 0.46885 0.47308 0.47469 0.47596 Eigenvalues --- 0.48019 0.49383 0.49693 0.50520 0.52494 Eigenvalues --- 0.52939 0.53902 0.54985 0.56691 0.61808 Eigenvalues --- 0.64263 0.65918 1.30271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.25311318D-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: 0.24661 0.75339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92885 A15 1.93999 0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 -0.00000 0.00000 -0.00000 2.04847 A41 2.16011 0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00323 -0.00000 -0.00000 -0.00000 -0.00000 2.00323 A46 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20460 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06744 0.00000 -0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 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-3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.555412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560147 2.612011 2 9 0 -3.552205 -0.910991 1.745678 3 9 0 -6.943080 -0.983066 -1.477775 4 8 0 -0.785014 0.298105 -1.230250 5 7 0 -2.192972 2.003654 0.778976 6 7 0 1.566527 -1.041449 0.239815 7 7 0 -1.985874 2.739931 -0.332098 8 7 0 -3.815921 3.469134 0.763725 9 7 0 8.688768 0.796623 -1.724834 10 6 0 -1.505401 -0.183550 -0.122299 11 6 0 -0.868999 -1.543431 0.285297 12 6 0 -1.379002 0.831686 1.039028 13 6 0 -2.976903 -0.398794 -0.489384 14 6 0 -0.780947 -2.493055 -0.912031 15 6 0 0.495676 -1.356661 0.897400 16 6 0 -3.934027 -0.757198 0.457724 17 6 0 -3.423587 -0.245693 -1.802504 18 6 0 2.664843 -0.936505 1.069400 19 6 0 -5.270649 -0.959313 0.161987 20 6 0 -4.756608 -0.439958 -2.153051 21 6 0 -3.293451 2.441165 1.410229 22 6 0 2.410088 -1.179617 2.391561 23 6 0 -5.655602 -0.793397 -1.159899 24 6 0 3.969118 -0.574426 0.483283 25 6 0 -2.982703 3.607684 -0.296158 26 6 0 5.153944 -0.668202 1.225118 27 6 0 4.027171 -0.126906 -0.842643 28 6 0 6.370090 -0.314448 0.662793 29 6 0 5.239185 0.227829 -1.415769 30 6 0 6.414209 0.136028 -0.662023 31 6 0 7.674188 0.501989 -1.251068 32 1 0 -1.523726 -1.975464 1.049607 33 1 0 -0.333108 1.138603 1.117499 34 1 0 -1.706373 0.406886 1.987922 35 1 0 -0.117201 -2.072702 -1.668182 36 1 0 -1.769033 -2.648682 -1.351103 37 1 0 -0.384595 -3.459335 -0.593026 38 1 0 -1.019296 1.235578 -1.346997 39 1 0 -2.698144 0.024286 -2.560910 40 1 0 -5.980147 -1.232930 0.932603 41 1 0 -5.100884 -0.322088 -3.173279 42 1 0 -3.660504 1.989092 2.321186 43 1 0 3.088552 -1.148524 3.231066 44 1 0 -3.105053 4.364389 -1.057552 45 1 0 5.132312 -1.032061 2.246680 46 1 0 3.108860 -0.059658 -1.414024 47 1 0 7.285582 -0.390095 1.238548 48 1 0 5.282042 0.576500 -2.441499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.732996 4.679089 0.000000 4 O 4.536166 4.239742 6.294796 0.000000 5 N 4.972960 3.358153 6.047888 2.988015 0.000000 6 N 2.561388 5.337234 8.681414 3.079812 4.867975 7 N 5.886545 4.483279 6.304537 2.865529 1.348880 8 N 7.040648 4.496585 5.884347 4.818481 2.186739 9 N 9.346848 12.837517 15.734771 9.499772 11.231129 10 C 3.803269 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119662 6.349559 2.386460 3.818172 12 C 3.568470 2.873863 6.370760 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827551 14 C 3.954421 4.152857 6.369617 2.809245 5.007366 15 C 1.745485 4.159753 7.817680 2.984177 4.305179 16 C 5.219138 1.352134 3.584909 3.725481 3.279754 17 C 6.216646 3.612307 3.610541 2.754135 3.638408 18 C 2.535674 6.253774 9.939943 4.325987 5.685705 19 C 6.529114 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597853 21 C 5.815155 3.378821 5.778037 4.225766 1.341995 22 C 1.715946 6.003188 10.123841 5.050728 5.824243 23 C 7.474327 3.588939 1.339634 4.991889 4.855156 24 C 3.982021 7.633951 11.094539 5.128282 6.686201 25 C 7.007699 4.991177 6.177038 4.081137 2.086264 26 C 4.701166 8.725077 12.399305 6.498754 7.830391 27 C 4.971835 8.047431 11.021924 4.846441 6.771935 28 C 6.076208 9.999023 13.500726 7.426597 8.872042 29 C 6.289643 9.411706 12.242455 6.027465 7.950309 30 C 6.757448 10.306439 13.428886 7.223431 8.924576 31 C 8.191461 11.705080 14.694262 8.461684 10.185132 32 H 2.791063 2.394231 6.061511 3.303417 4.044071 33 H 3.270028 3.867562 7.411388 2.534282 2.078944 34 H 3.209301 2.280916 6.431650 3.349234 2.061067 35 H 4.397422 4.980288 6.914926 2.501696 5.187878 36 H 4.821206 3.973579 5.437011 3.109093 5.134315 37 H 3.894841 4.690133 7.066004 3.832068 5.915815 38 H 5.159978 4.537403 6.326982 0.973331 2.547001 39 H 6.416328 4.488972 4.495267 2.346423 3.915091 40 H 6.945641 2.580628 2.607603 5.831931 4.984152 41 H 8.321792 5.190506 2.589462 4.773546 5.430041 42 H 5.669836 2.958618 5.834478 4.872431 2.128915 43 H 2.452488 6.808998 11.083060 6.082811 6.621441 44 H 7.964826 5.990633 6.595629 4.684770 3.126946 45 H 4.427670 8.699798 12.636813 6.990931 8.064087 46 H 4.900795 7.421474 10.094466 3.914590 6.097206 47 H 6.778663 10.862143 14.497754 8.467769 9.786942 48 H 7.115438 9.888833 12.361822 6.193044 8.263417 6 7 8 9 10 6 N 0.000000 7 N 5.219720 0.000000 8 N 7.042058 2.254249 0.000000 9 N 7.613453 10.939111 13.026991 0.000000 10 C 3.209962 2.970120 4.411989 10.365806 0.000000 11 C 2.487135 4.469427 5.834300 10.043276 1.555769 12 C 3.580995 2.426866 3.601457 10.440315 1.547696 13 C 4.646234 3.295220 4.151518 11.791660 1.531797 14 C 2.990744 5.401141 6.896878 10.057741 2.546041 15 C 1.295569 4.944878 6.472714 8.867892 2.533827 16 C 5.512203 4.080323 4.239042 12.903987 2.561977 17 C 5.450278 3.625336 4.532041 12.157368 2.550762 18 C 1.380406 6.091760 7.842410 6.862882 4.402047 19 C 6.838113 4.971748 4.699944 14.195377 3.854831 20 C 6.787462 4.593968 4.967241 13.508910 3.841881 21 C 6.092443 2.198801 1.321992 12.494268 3.526315 22 C 2.315318 6.488887 7.938761 7.763508 4.758434 23 C 7.360698 5.161063 5.025329 14.443278 4.321192 24 C 2.459640 6.863799 8.777007 5.388011 5.521763 25 C 6.526653 1.322103 1.355285 12.089931 4.072604 26 C 3.738943 8.063330 9.888827 4.831451 6.811556 27 C 2.839520 6.681027 8.776446 4.833390 5.579557 28 C 4.876644 8.952160 10.866485 3.508776 7.915609 29 C 4.223795 7.725702 9.861602 3.509796 6.879807 30 C 5.069495 8.800599 10.853474 2.596069 7.944409 31 C 6.473674 9.958398 12.036857 1.157859 9.274100 32 H 3.328335 4.935346 5.914350 10.939700 2.141180 33 H 3.021848 2.719783 4.205534 9.465202 2.158578 34 H 3.983143 3.302077 3.914871 11.045154 2.200462 35 H 2.745701 5.332776 7.092718 9.261821 2.808157 36 H 4.029911 5.488401 6.788956 11.017051 2.767009 37 H 3.216625 6.408048 7.849742 10.085638 3.494074 38 H 3.793324 2.056057 4.155121 9.725326 1.936519 39 H 5.212224 3.584643 4.916259 11.443658 2.722620 40 H 7.580826 5.773848 5.178977 15.045203 4.715652 41 H 7.524697 5.210716 5.614668 13.910572 4.717539 42 H 6.390473 3.226154 2.154151 13.049782 3.916052 43 H 3.357917 7.318881 8.665004 7.727028 5.768937 44 H 7.261536 2.101834 2.150317 12.339709 4.910940 45 H 4.091749 8.458521 10.125748 5.636079 7.098679 46 H 2.465337 5.913085 8.071403 5.653777 4.793256 47 H 5.842031 9.910797 11.762758 3.486957 8.898087 48 H 4.859244 7.870998 10.070438 3.488244 7.212887 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393397 3.851148 4.491652 17 C 3.545272 3.662700 1.395439 3.581497 4.887162 18 C 3.670315 4.413627 5.877775 4.268769 2.216168 19 C 4.441950 4.372847 2.449436 4.864494 5.826596 20 C 4.719820 4.818160 2.436562 4.643406 6.142645 21 C 4.797963 2.528503 3.431341 6.004340 5.389245 22 C 3.914220 4.497988 6.158669 4.777190 2.434920 23 C 5.055958 5.075971 2.789396 5.168417 6.510604 24 C 4.938172 5.557733 7.015991 5.309535 3.584436 25 C 5.598198 3.472858 4.011139 6.515063 6.178059 26 C 6.158338 6.705496 8.314010 6.566615 4.720258 27 C 5.220275 5.803990 7.018245 5.359242 4.124500 28 C 7.352368 7.842424 9.418116 7.639617 5.970761 29 C 6.583381 7.084567 8.291861 6.625629 5.510194 30 C 7.534129 8.006975 9.407912 7.664519 6.299916 31 C 8.917971 9.344169 10.716217 8.976333 7.720202 32 H 1.095212 2.810898 2.639338 2.160474 2.117562 33 H 2.858854 1.092818 3.454753 4.184316 2.638497 34 H 2.721004 1.089966 2.898346 4.204259 3.024625 35 H 2.159029 4.166125 3.517020 1.090422 2.733229 36 H 2.170126 4.240025 2.695089 1.092390 3.442962 37 H 2.162588 4.697373 4.012195 1.092042 2.723506 38 H 3.226432 2.446556 2.690519 3.761477 3.748621 39 H 3.728861 3.918110 2.132586 3.568117 4.905855 40 H 5.161323 5.044254 3.425975 5.658823 6.477101 41 H 5.600204 5.738217 3.423518 5.337434 6.997303 42 H 4.941262 2.861602 3.750815 6.231789 5.522234 43 H 4.949315 5.355867 7.154970 5.826324 3.494614 44 H 6.457981 4.455882 4.798661 7.242043 7.036867 45 H 6.334370 6.879621 8.581750 6.861384 4.839867 46 H 4.573033 5.191615 6.164939 4.615627 3.722046 47 H 8.290722 8.752576 10.406941 8.609084 6.866838 48 H 7.054419 7.519887 8.542372 6.965722 6.147736 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398107 4.190202 6.857557 4.126823 4.810266 22 C 6.645748 7.245285 1.368252 8.000829 8.518341 23 C 2.362590 2.386381 8.615106 1.386759 1.385446 24 C 7.905299 7.744996 1.475048 9.253359 9.116284 25 C 4.530513 4.160765 7.376257 5.128553 4.793558 26 C 9.120747 9.105989 2.508358 10.482706 10.472973 27 C 8.091285 7.513270 2.483404 9.388910 8.886503 28 C 10.315664 10.099432 3.779040 11.669339 11.478160 29 C 9.414249 8.684320 3.762841 10.693701 10.045169 30 C 10.446898 9.911035 4.266836 11.764976 11.284594 31 C 11.800686 11.136594 5.705030 13.103470 12.499021 32 H 2.764787 3.838764 4.315546 3.982444 4.802741 33 H 4.122619 4.471437 3.646381 5.449181 5.723261 34 H 2.942624 4.212126 4.664323 4.231382 5.212363 35 H 4.562695 3.779973 4.065103 5.580966 4.942171 36 H 3.396581 2.952232 5.333820 4.171897 3.800946 37 H 4.583021 4.585390 4.292715 5.540187 5.537582 38 H 3.965329 2.860465 4.912209 5.016830 4.174284 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330078 4.696297 7.080685 3.993470 5.207737 43 H 7.560502 8.280090 2.212981 8.906812 9.541348 44 H 5.404990 4.680734 8.118811 5.875278 5.197067 45 H 9.245237 9.498297 2.735602 10.610034 10.839693 46 H 7.320673 6.546631 2.670843 8.573760 7.909259 47 H 11.252737 11.133515 4.656008 12.615147 12.510787 48 H 9.752957 8.767685 4.633068 10.977074 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758960 8.821417 0.000000 24 C 7.918202 2.537391 9.766434 0.000000 25 C 2.090236 7.695731 5.221106 8.150177 0.000000 26 C 9.003384 3.025042 11.070242 1.401045 9.316786 27 C 8.078486 3.766063 9.710868 1.400616 7.961416 28 C 10.076512 4.406673 12.172464 2.421669 10.187122 29 C 9.256944 4.947773 10.945536 2.421381 8.959710 30 C 10.190513 5.204640 12.115776 2.791942 10.024381 31 C 11.451289 6.618707 13.392895 4.230152 11.141208 32 H 4.771644 4.231916 4.832349 5.696926 5.925473 33 H 3.247460 3.810840 6.103123 4.673953 3.887820 34 H 2.644019 4.430031 5.190940 5.952991 4.134144 35 H 6.319824 4.864802 5.706914 4.855062 6.508482 36 H 5.987934 5.799201 4.310924 6.371333 6.459723 37 H 6.876800 4.681360 5.933977 5.332537 7.535320 38 H 3.771938 5.618778 5.064294 5.613405 3.253631 39 H 4.686752 7.215982 3.373129 7.353771 4.248625 40 H 4.576618 8.516305 2.162656 9.981152 5.824608 41 H 5.648975 9.387093 2.140922 9.782589 5.311085 42 H 1.081176 6.848194 4.882685 8.255946 3.151150 43 H 7.545282 1.079838 9.791165 2.941988 8.480741 44 H 3.134362 8.546880 5.754870 8.764129 1.080414 45 H 9.151854 2.730066 11.315512 2.161485 9.687451 46 H 7.431024 4.028035 8.798792 2.145881 7.197650 47 H 10.952692 5.071807 13.167743 3.406368 11.125432 48 H 9.583938 5.889867 11.097350 3.406281 9.060716 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806689 6.149003 8.075948 7.527918 8.390404 33 H 5.777877 4.945270 6.873935 6.188490 7.049690 34 H 6.985817 6.416429 8.216176 7.736792 8.546310 35 H 6.174850 4.652252 7.114060 5.834983 6.967794 36 H 7.647668 6.341440 8.703433 7.575858 8.671498 37 H 6.463086 5.534534 7.556002 6.774879 7.691237 38 H 6.953348 5.251435 7.813122 6.339470 7.545541 39 H 8.744646 6.942994 9.630155 8.022093 9.308772 40 H 11.152241 10.223561 12.387283 11.555176 12.571274 41 H 11.163655 9.422916 12.095403 10.502775 11.794644 42 H 9.271304 8.578322 10.424461 9.811797 10.669265 43 H 2.918969 4.303466 4.249730 5.302136 5.278845 44 H 9.937232 8.431283 10.706514 9.320180 10.423618 45 H 1.084642 3.403609 2.134423 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374495 3.334606 0.000000 34 H 9.924466 2.566979 1.782948 0.000000 35 H 8.216371 3.061722 4.256655 4.694775 0.000000 36 H 9.955459 2.505355 4.743354 4.526533 1.777876 37 H 9.003837 2.489525 4.906076 4.832810 1.774883 38 H 8.724908 4.038434 2.560078 3.504353 3.444075 39 H 10.465618 4.291165 4.512848 4.671388 3.443195 40 H 13.936256 4.519374 6.127594 4.697642 6.468651 41 H 12.945133 5.776026 6.578456 6.220297 5.492456 42 H 11.976966 4.679790 3.639198 2.536350 6.705835 43 H 6.621312 5.168724 4.626648 5.191919 5.927359 44 H 11.451970 6.865453 4.777052 5.185851 7.122939 45 H 4.587884 6.828311 5.988124 6.993220 6.630720 46 H 4.602632 5.585753 4.437520 5.914167 3.811090 47 H 2.673016 8.952821 7.771487 9.058256 8.129049 48 H 2.673021 8.063425 6.671756 8.275656 6.063672 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797241 0.000000 39 H 3.077604 4.621763 2.399863 0.000000 40 H 4.995313 6.212458 5.991673 4.955479 0.000000 41 H 4.453606 6.224420 4.735080 2.503623 4.296627 42 H 6.210662 6.993538 4.582503 5.349903 4.205987 43 H 6.844186 5.659176 6.596744 8.270933 9.355820 44 H 7.145228 8.296224 3.771421 4.611090 6.599762 45 H 7.948966 6.662721 7.476562 9.249045 11.191688 46 H 5.522757 4.943285 4.327101 5.919771 9.460089 47 H 9.684708 8.462063 8.848665 10.690294 13.295998 48 H 7.829970 7.198305 6.429556 8.000161 11.895189 41 42 43 44 45 41 H 0.000000 42 H 6.132324 0.000000 43 H 10.429070 7.498152 0.000000 44 H 5.515678 4.167306 9.335159 0.000000 45 H 11.601651 9.297662 2.271461 10.387193 0.000000 46 H 8.400223 7.998341 4.771049 7.636228 4.294261 47 H 13.148893 11.253864 4.707484 11.655149 2.462727 48 H 10.447398 10.229747 6.321796 9.306276 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618531 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467470900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3631 2991. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000352 -0.000003315 -0.000001578 2 9 0.000000321 -0.000002414 -0.000000407 3 9 -0.000000102 0.000001270 -0.000000325 4 8 -0.000000232 0.000001413 0.000000588 5 7 -0.000000098 -0.000001010 0.000002754 6 7 -0.000000083 -0.000000405 -0.000000938 7 7 -0.000000336 0.000000404 0.000003697 8 7 -0.000000296 -0.000001514 0.000005016 9 7 -0.000000362 0.000002745 0.000000174 10 6 -0.000000004 0.000000044 -0.000000087 11 6 0.000000175 -0.000000354 -0.000001589 12 6 0.000000122 -0.000001415 0.000001185 13 6 -0.000000103 0.000000247 0.000000220 14 6 0.000000047 0.000001053 -0.000002737 15 6 0.000000352 -0.000000911 -0.000002172 16 6 0.000000295 -0.000000785 -0.000000678 17 6 -0.000000274 0.000001903 0.000000099 18 6 0.000000610 -0.000000972 -0.000001216 19 6 -0.000000155 -0.000000624 -0.000000671 20 6 -0.000000051 0.000002253 0.000000022 21 6 -0.000000260 -0.000001718 0.000003423 22 6 0.000000340 -0.000002667 -0.000001919 23 6 -0.000000104 0.000000879 0.000000086 24 6 -0.000000034 -0.000000381 -0.000001061 25 6 0.000000205 -0.000000152 0.000004580 26 6 -0.000000184 -0.000001148 -0.000001413 27 6 -0.000000047 0.000001305 -0.000000302 28 6 0.000000102 -0.000000398 -0.000000839 29 6 -0.000000632 0.000002057 -0.000000278 30 6 -0.000000245 0.000001235 -0.000000277 31 6 0.000000407 0.000002194 -0.000000426 32 1 0.000000220 -0.000001468 -0.000002062 33 1 0.000000036 -0.000001432 0.000001555 34 1 0.000000134 -0.000002539 0.000000812 35 1 -0.000000022 0.000001979 -0.000002393 36 1 0.000000040 0.000001453 -0.000002912 37 1 0.000000219 0.000000647 -0.000004095 38 1 -0.000000246 0.000001557 0.000001736 39 1 -0.000000299 0.000002915 0.000000455 40 1 0.000000239 -0.000001611 -0.000000672 41 1 -0.000000325 0.000003451 0.000000303 42 1 0.000000089 -0.000003152 0.000002995 43 1 0.000000465 -0.000003676 -0.000001588 44 1 -0.000000538 0.000001058 0.000005830 45 1 0.000000372 -0.000002380 -0.000001648 46 1 -0.000000080 0.000001948 -0.000000302 47 1 0.000000248 -0.000000982 -0.000001123 48 1 -0.000000274 0.000003414 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000082 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 21 DE= -5.18D-11 DEPred=-4.56D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.11D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00227 0.00248 0.00400 0.00535 0.00558 Eigenvalues --- 0.00852 0.00929 0.01248 0.01370 0.01492 Eigenvalues --- 0.01561 0.01805 0.01877 0.02065 0.02097 Eigenvalues --- 0.02148 0.02152 0.02165 0.02185 0.02185 Eigenvalues --- 0.02197 0.02202 0.02211 0.02213 0.02235 Eigenvalues --- 0.02257 0.02272 0.02281 0.02299 0.02352 Eigenvalues --- 0.02441 0.02490 0.02507 0.02799 0.03990 Eigenvalues --- 0.04642 0.04886 0.05049 0.05379 0.05614 Eigenvalues --- 0.05641 0.05728 0.05984 0.06652 0.06982 Eigenvalues --- 0.07673 0.08182 0.08374 0.09282 0.12468 Eigenvalues --- 0.13915 0.14745 0.15749 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16010 Eigenvalues --- 0.16028 0.16061 0.16124 0.16322 0.17101 Eigenvalues --- 0.17442 0.19078 0.20478 0.21406 0.22010 Eigenvalues --- 0.22464 0.22738 0.23469 0.23911 0.24062 Eigenvalues --- 0.24245 0.24443 0.24899 0.24963 0.24997 Eigenvalues --- 0.25142 0.25469 0.25963 0.26369 0.27701 Eigenvalues --- 0.27958 0.28684 0.29447 0.30323 0.31479 Eigenvalues --- 0.32144 0.32495 0.33671 0.34058 0.34504 Eigenvalues --- 0.34547 0.34577 0.34639 0.34880 0.35223 Eigenvalues --- 0.35462 0.35480 0.35524 0.35596 0.35618 Eigenvalues --- 0.35661 0.35707 0.35912 0.36131 0.36245 Eigenvalues --- 0.37047 0.39979 0.40186 0.41985 0.42654 Eigenvalues --- 0.43054 0.43507 0.44383 0.45898 0.46237 Eigenvalues --- 0.46671 0.46835 0.47275 0.47490 0.47637 Eigenvalues --- 0.48057 0.48960 0.49695 0.50420 0.52247 Eigenvalues --- 0.52875 0.53751 0.54724 0.56700 0.61345 Eigenvalues --- 0.64268 0.65850 1.30247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.41409050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78082 0.21918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.724240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560160 2.612010 2 9 0 -3.552203 -0.910992 1.745681 3 9 0 -6.943085 -0.983055 -1.477764 4 8 0 -0.785014 0.298097 -1.230254 5 7 0 -2.192963 2.003653 0.778969 6 7 0 1.566526 -1.041454 0.239815 7 7 0 -1.985856 2.739931 -0.332102 8 7 0 -3.815911 3.469134 0.763708 9 7 0 8.688762 0.796645 -1.724829 10 6 0 -1.505400 -0.183555 -0.122300 11 6 0 -0.869000 -1.543437 0.285298 12 6 0 -1.378998 0.831683 1.039025 13 6 0 -2.976903 -0.398796 -0.489382 14 6 0 -0.780951 -2.493063 -0.912029 15 6 0 0.495675 -1.356668 0.897400 16 6 0 -3.934027 -0.757198 0.457727 17 6 0 -3.423590 -0.245693 -1.802501 18 6 0 2.664842 -0.936509 1.069400 19 6 0 -5.270650 -0.959309 0.161994 20 6 0 -4.756612 -0.439954 -2.153045 21 6 0 -3.293447 2.441165 1.410215 22 6 0 2.410088 -1.179625 2.391560 23 6 0 -5.655605 -0.793391 -1.159891 24 6 0 3.969115 -0.574427 0.483284 25 6 0 -2.982686 3.607683 -0.296169 26 6 0 5.153942 -0.668207 1.225117 27 6 0 4.027166 -0.126896 -0.842639 28 6 0 6.370088 -0.314448 0.662793 29 6 0 5.239179 0.227845 -1.415764 30 6 0 6.414204 0.136038 -0.662020 31 6 0 7.674183 0.502005 -1.251064 32 1 0 -1.523728 -1.975468 1.049608 33 1 0 -0.333103 1.138596 1.117496 34 1 0 -1.706372 0.406885 1.987918 35 1 0 -0.117204 -2.072712 -1.668181 36 1 0 -1.769037 -2.648690 -1.351100 37 1 0 -0.384599 -3.459343 -0.593023 38 1 0 -1.019291 1.235571 -1.346999 39 1 0 -2.698148 0.024285 -2.560909 40 1 0 -5.980147 -1.232923 0.932611 41 1 0 -5.100890 -0.322081 -3.173272 42 1 0 -3.660507 1.989091 2.321170 43 1 0 3.088552 -1.148532 3.231066 44 1 0 -3.105030 4.364389 -1.057564 45 1 0 5.132312 -1.032074 2.246675 46 1 0 3.108854 -0.059645 -1.414018 47 1 0 7.285581 -0.390098 1.238546 48 1 0 5.282034 0.576524 -2.441491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536171 4.239743 6.294795 0.000000 5 N 4.972967 3.358158 6.047886 2.988013 0.000000 6 N 2.561388 5.337231 8.681415 3.079812 4.867970 7 N 5.886548 4.483287 6.304545 2.865529 1.348880 8 N 7.040656 4.496590 5.884335 4.818475 2.186739 9 N 9.346848 12.837511 15.734771 9.499768 11.231110 10 C 3.803272 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119661 6.349561 2.386461 3.818172 12 C 3.568476 2.873864 6.370758 2.405651 1.450408 13 C 4.986787 2.364069 4.129026 2.416387 2.827550 14 C 3.954418 4.152856 6.369622 2.809245 5.007366 15 C 1.745486 4.159751 7.817682 2.984179 4.305179 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216648 3.612307 3.610541 2.754134 3.638404 18 C 2.535674 6.253771 9.939943 4.325988 5.685700 19 C 6.529114 2.337405 2.342309 4.862134 4.316475 20 C 7.368813 4.107621 2.351941 4.143652 4.597850 21 C 5.815164 3.378823 5.778024 4.225761 1.341996 22 C 1.715946 6.003185 10.123841 5.050731 5.824242 23 C 7.474328 3.588939 1.339634 4.991889 4.855154 24 C 3.982021 7.633947 11.094539 5.128280 6.686190 25 C 7.007704 4.991185 6.177039 4.081132 2.086264 26 C 4.701166 8.725073 12.399305 6.498753 7.830384 27 C 4.971834 8.047424 11.021924 4.846436 6.771917 28 C 6.076208 9.999018 13.500726 7.426596 8.872031 29 C 6.289643 9.411699 12.242454 6.027459 7.950289 30 C 6.757448 10.306433 13.428886 7.223427 8.924560 31 C 8.191462 11.705075 14.694261 8.461680 10.185114 32 H 2.791063 2.394230 6.061512 3.303417 4.044073 33 H 3.270033 3.867562 7.411387 2.534284 2.078944 34 H 3.209309 2.280914 6.431645 3.349234 2.061067 35 H 4.397421 4.980287 6.914930 2.501696 5.187878 36 H 4.821204 3.973578 5.437017 3.109092 5.134316 37 H 3.894836 4.690132 7.066010 3.832068 5.915815 38 H 5.159981 4.537405 6.326985 0.973331 2.546998 39 H 6.416332 4.488972 4.495267 2.346422 3.915085 40 H 6.945640 2.580627 2.607603 5.831931 4.984154 41 H 8.321794 5.190506 2.589462 4.773545 5.430036 42 H 5.669847 2.958614 5.834456 4.872426 2.128915 43 H 2.452488 6.808995 11.083059 6.082814 6.621439 44 H 7.964830 5.990642 6.595635 4.684766 3.126946 45 H 4.427670 8.699796 12.636814 6.990933 8.064084 46 H 4.900794 7.421466 10.094465 3.914583 6.097184 47 H 6.778663 10.862139 14.497754 8.467768 9.786933 48 H 7.115438 9.888825 12.361820 6.193036 8.263392 6 7 8 9 10 6 N 0.000000 7 N 5.219711 0.000000 8 N 7.042052 2.254249 0.000000 9 N 7.613454 10.939082 13.026967 0.000000 10 C 3.209961 2.970123 4.411985 10.365801 0.000000 11 C 2.487136 4.469429 5.834297 10.043277 1.555769 12 C 3.580991 2.426866 3.601457 10.440303 1.547695 13 C 4.646234 3.295227 4.151512 11.791656 1.531796 14 C 2.990746 5.401143 6.896875 10.057748 2.546041 15 C 1.295569 4.944876 6.472713 8.867892 2.533828 16 C 5.512202 4.080332 4.239040 12.903983 2.561977 17 C 5.450280 3.625341 4.532028 12.157367 2.550762 18 C 1.380407 6.091750 7.842404 6.862882 4.402046 19 C 6.838112 4.971758 4.699940 14.195374 3.854831 20 C 6.787464 4.593973 4.967226 13.508909 3.841881 21 C 6.092439 2.198801 1.321991 12.494250 3.526311 22 C 2.315317 6.488882 7.938761 7.763508 4.758434 23 C 7.360699 5.161071 5.025319 14.443277 4.321192 24 C 2.459639 6.863782 8.776996 5.388012 5.521759 25 C 6.526645 1.322102 1.355286 12.089901 4.072603 26 C 3.738942 8.063316 9.888820 4.831451 6.811553 27 C 2.839520 6.681002 8.776425 4.833391 5.579550 28 C 4.876644 8.952142 10.866474 3.508777 7.915606 29 C 4.223795 7.725674 9.861578 3.509797 6.879800 30 C 5.069495 8.800575 10.853455 2.596070 7.944404 31 C 6.473674 9.958371 12.036836 1.157859 9.274095 32 H 3.328335 4.935349 5.914350 10.939701 2.141181 33 H 3.021843 2.719781 4.205536 9.465188 2.158578 34 H 3.983141 3.302077 3.914871 11.045145 2.200462 35 H 2.745704 5.332776 7.092713 9.261828 2.808157 36 H 4.029913 5.488406 6.788953 11.017058 2.767010 37 H 3.216628 6.408050 7.849740 10.085648 3.494075 38 H 3.793320 2.056056 4.155114 9.725312 1.936520 39 H 5.212226 3.584644 4.916244 11.443657 2.722620 40 H 7.580825 5.773857 5.178975 15.045200 4.715652 41 H 7.524700 5.210720 5.614651 13.910573 4.717539 42 H 6.390471 3.226154 2.154151 13.049769 3.916047 43 H 3.357917 7.318875 8.665004 7.727028 5.768937 44 H 7.261527 2.101834 2.150317 12.339674 4.910940 45 H 4.091748 8.458513 10.125747 5.636080 7.098679 46 H 2.465337 5.913057 8.071378 5.653778 4.793248 47 H 5.842030 9.910780 11.762749 3.486957 8.898084 48 H 4.859245 7.870965 10.070407 3.488245 7.212879 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901052 3.063787 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851149 4.491652 17 C 3.545274 3.662698 1.395439 3.581502 4.887163 18 C 3.670316 4.413624 5.877774 4.268771 2.216168 19 C 4.441951 4.372846 2.449436 4.864496 5.826596 20 C 4.719822 4.818158 2.436562 4.643411 6.142646 21 C 4.797961 2.528503 3.431333 6.004337 5.389245 22 C 3.914220 4.497987 6.158668 4.777191 2.434920 23 C 5.055960 5.075969 2.789396 5.168421 6.510605 24 C 4.938172 5.557725 7.015989 5.309538 3.584435 25 C 5.598197 3.472857 4.011140 6.515062 6.178057 26 C 6.158338 6.705492 8.314009 6.566616 4.720257 27 C 5.220275 5.803977 7.018241 5.359249 4.124500 28 C 7.352368 7.842417 9.418114 7.639619 5.970761 29 C 6.583381 7.084553 8.291856 6.625636 5.510194 30 C 7.534130 8.006964 9.407909 7.664524 6.299916 31 C 8.917971 9.344158 10.716214 8.976339 7.720203 32 H 1.095212 2.810899 2.639338 2.160473 2.117562 33 H 2.858853 1.092818 3.454753 4.184315 2.638496 34 H 2.721004 1.089966 2.898343 4.204260 3.024626 35 H 2.159029 4.166125 3.517021 1.090422 2.733229 36 H 2.170126 4.240026 2.695092 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761478 3.748620 39 H 3.728864 3.918108 2.132586 3.568122 4.905858 40 H 5.161323 5.044253 3.425975 5.658825 6.477100 41 H 5.600206 5.738214 3.423518 5.337440 6.997306 42 H 4.941259 2.861603 3.750803 6.231783 5.522235 43 H 4.949315 5.355866 7.154969 5.826324 3.494614 44 H 6.457981 4.455882 4.798665 7.242043 7.036864 45 H 6.334370 6.879620 8.581749 6.861383 4.839866 46 H 4.573033 5.191599 6.164934 4.615636 3.722045 47 H 8.290722 8.752571 10.406940 8.609086 6.866837 48 H 7.054419 7.519871 8.542367 6.965731 6.147736 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629582 6.767130 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391966 8.106091 2.427626 0.000000 21 C 3.398102 4.190189 6.857554 4.126816 4.810252 22 C 6.645746 7.245286 1.368252 8.000827 8.518342 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905296 7.744996 1.475047 9.253357 9.116284 25 C 4.530519 4.160762 7.376248 5.128558 4.793555 26 C 9.120745 9.105989 2.508357 10.482705 10.472973 27 C 8.091280 7.513269 2.483404 9.388907 8.886503 28 C 10.315661 10.099432 3.779039 11.669337 11.478160 29 C 9.414244 8.684318 3.762841 10.693697 10.045167 30 C 10.446893 9.911034 4.266836 11.764973 11.284594 31 C 11.800681 11.136592 5.705031 13.103468 12.499021 32 H 2.764786 3.838766 4.315547 3.982444 4.802742 33 H 4.122619 4.471437 3.646375 5.449180 5.723260 34 H 2.942621 4.212122 4.664322 4.231378 5.212359 35 H 4.562696 3.779977 4.065106 5.580968 4.942176 36 H 3.396583 2.952237 5.333822 4.171900 3.800952 37 H 4.583022 4.585395 4.292718 5.540190 5.537588 38 H 3.965331 2.860468 4.912205 5.016833 4.174286 39 H 3.354143 1.083668 6.547055 3.872909 2.149220 40 H 2.153703 3.871879 8.651151 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330065 4.696280 7.080685 3.993453 5.207716 43 H 7.560500 8.280090 2.212980 8.906810 9.541349 44 H 5.404998 4.680733 8.118801 5.875287 5.197068 45 H 9.245236 9.498298 2.735602 10.610033 10.839694 46 H 7.320668 6.546629 2.670843 8.573756 7.909258 47 H 11.252734 11.133515 4.656007 12.615146 12.510787 48 H 9.752951 8.767682 4.633068 10.977070 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758948 8.821417 0.000000 24 C 7.918194 2.537390 9.766433 0.000000 25 C 2.090236 7.695728 5.221108 8.150161 0.000000 26 C 9.003380 3.025042 11.070242 1.401045 9.316774 27 C 8.078469 3.766062 9.710866 1.400616 7.961390 28 C 10.076505 4.406674 12.172463 2.421669 10.187105 29 C 9.256925 4.947772 10.945534 2.421381 8.959680 30 C 10.190498 5.204639 12.115775 2.791942 10.024356 31 C 11.451273 6.618708 13.392894 4.230153 11.141181 32 H 4.771644 4.231915 4.832350 5.696926 5.925475 33 H 3.247462 3.810837 6.103122 4.673944 3.887819 34 H 2.644020 4.430032 5.190935 5.952987 4.134144 35 H 6.319820 4.864803 5.706918 4.855066 6.508479 36 H 5.987930 5.799201 4.310929 6.371336 6.459724 37 H 6.876798 4.681359 5.933982 5.332542 7.535319 38 H 3.771933 5.618776 5.064297 5.613397 3.253626 39 H 4.686738 7.215984 3.373129 7.353772 4.248617 40 H 4.576612 8.516303 2.162656 9.981149 5.824615 41 H 5.648959 9.387094 2.140922 9.782591 5.311079 42 H 1.081176 6.848199 4.882664 8.255942 3.151150 43 H 7.545285 1.079838 9.791165 2.941988 8.480737 44 H 3.134362 8.546875 5.754876 8.764111 1.080414 45 H 9.151856 2.730067 11.315512 2.161485 9.687445 46 H 7.431003 4.028034 8.798790 2.145881 7.197621 47 H 10.952687 5.071807 13.167743 3.406368 11.125417 48 H 9.583914 5.889866 11.097348 3.406281 9.060681 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806689 6.149003 8.075948 7.527919 8.390405 33 H 5.777870 4.945254 6.873926 6.188473 7.049677 34 H 6.985815 6.416419 8.216172 7.736782 8.546303 35 H 6.174851 4.652260 7.114063 5.834991 6.967799 36 H 7.647669 6.341447 8.703436 7.575865 8.671503 37 H 6.463089 5.534545 7.556007 6.774890 7.691245 38 H 6.953342 5.251421 7.813113 6.339455 7.545529 39 H 8.744648 6.942993 9.630156 8.022092 9.308771 40 H 11.152238 10.223557 12.387280 11.555172 12.571271 41 H 11.163656 9.422917 12.095404 10.502776 11.794645 42 H 9.271304 8.578310 10.424459 9.811782 10.669256 43 H 2.918970 4.303465 4.249730 5.302135 5.278845 44 H 9.937217 8.431254 10.706493 9.320147 10.423589 45 H 1.084642 3.403609 2.134423 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799619 0.000000 33 H 8.374482 3.334605 0.000000 34 H 9.924458 2.566981 1.782948 0.000000 35 H 8.216378 3.061722 4.256654 4.694775 0.000000 36 H 9.955465 2.505355 4.743354 4.526534 1.777876 37 H 9.003847 2.489525 4.906075 4.832811 1.774883 38 H 8.724896 4.038435 2.560078 3.504351 3.444075 39 H 10.465618 4.291167 4.512848 4.671384 3.443201 40 H 13.936253 4.519373 6.127593 4.697637 6.468652 41 H 12.945134 5.776028 6.578455 6.220292 5.492462 42 H 11.976956 4.679788 3.639202 2.536351 6.705830 43 H 6.621312 5.168723 4.626645 5.191920 5.927360 44 H 11.451938 6.865455 4.777050 5.185850 7.122937 45 H 4.587885 6.828311 5.988122 6.993222 6.630720 46 H 4.602633 5.585754 4.437500 5.914154 3.811101 47 H 2.673017 8.952822 7.771480 9.058254 8.129051 48 H 2.673021 8.063426 6.671737 8.275643 6.063682 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955960 4.797242 0.000000 39 H 3.077610 4.621769 2.399865 0.000000 40 H 4.995316 6.212460 5.991676 4.955479 0.000000 41 H 4.453613 6.224427 4.735083 2.503623 4.296627 42 H 6.210655 6.993534 4.582497 5.349887 4.205972 43 H 6.844186 5.659177 6.596741 8.270935 9.355817 44 H 7.145231 8.296223 3.771417 4.611084 6.599773 45 H 7.948965 6.662719 7.476558 9.249047 11.191687 46 H 5.522765 4.943298 4.327084 5.919770 9.460084 47 H 9.684710 8.462067 8.848657 10.690295 13.295995 48 H 7.829978 7.198319 6.429537 8.000159 11.895184 41 42 43 44 45 41 H 0.000000 42 H 6.132301 0.000000 43 H 10.429071 7.498158 0.000000 44 H 5.515677 4.167306 9.335154 0.000000 45 H 11.601653 9.297669 2.271463 10.387185 0.000000 46 H 8.400223 7.998324 4.771047 7.636196 4.294260 47 H 13.148895 11.253864 4.707485 11.655130 2.462727 48 H 10.447398 10.229728 6.321794 9.306236 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618532 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470583113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1446 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2632 2174. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000392 -0.000002986 -0.000001827 2 9 0.000000270 -0.000002417 -0.000000516 3 9 -0.000000109 0.000001207 -0.000000334 4 8 -0.000000056 0.000001353 0.000000584 5 7 0.000000099 -0.000001154 0.000003001 6 7 -0.000000299 -0.000000166 -0.000001264 7 7 -0.000000484 0.000000160 0.000003542 8 7 -0.000000167 -0.000001410 0.000004807 9 7 -0.000000384 0.000002667 0.000000167 10 6 -0.000000004 -0.000000025 0.000000047 11 6 0.000000223 -0.000000413 -0.000001653 12 6 0.000000127 -0.000001462 0.000001317 13 6 -0.000000095 0.000000281 0.000000022 14 6 0.000000029 0.000001038 -0.000002794 15 6 0.000000353 -0.000001086 -0.000001810 16 6 0.000000194 -0.000000870 -0.000000438 17 6 -0.000000223 0.000001912 0.000000137 18 6 0.000000291 -0.000001100 -0.000001112 19 6 -0.000000050 -0.000000631 -0.000000587 20 6 -0.000000201 0.000002223 0.000000053 21 6 -0.000000115 -0.000001822 0.000003298 22 6 0.000000303 -0.000002874 -0.000001536 23 6 -0.000000031 0.000000983 -0.000000048 24 6 0.000000142 -0.000000325 -0.000000982 25 6 -0.000000162 0.000000264 0.000004842 26 6 0.000000341 -0.000001018 -0.000001277 27 6 -0.000000004 0.000001378 -0.000000727 28 6 0.000000002 -0.000000263 -0.000001129 29 6 -0.000000058 0.000002005 -0.000000119 30 6 -0.000000097 0.000001254 -0.000000394 31 6 -0.000000195 0.000002114 -0.000000134 32 1 0.000000237 -0.000001411 -0.000002090 33 1 0.000000035 -0.000001392 0.000001539 34 1 0.000000174 -0.000002554 0.000000813 35 1 -0.000000018 0.000001995 -0.000002412 36 1 0.000000033 0.000001474 -0.000002918 37 1 0.000000199 0.000000675 -0.000004078 38 1 -0.000000288 0.000001558 0.000001740 39 1 -0.000000299 0.000002897 0.000000447 40 1 0.000000230 -0.000001623 -0.000000677 41 1 -0.000000326 0.000003443 0.000000292 42 1 0.000000122 -0.000003108 0.000002949 43 1 0.000000472 -0.000003716 -0.000001633 44 1 -0.000000516 0.000001032 0.000005797 45 1 0.000000314 -0.000002338 -0.000001636 46 1 -0.000000184 0.000001891 -0.000000348 47 1 0.000000124 -0.000000938 -0.000001129 48 1 -0.000000339 0.000003298 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005797 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000084 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -6.37D-12 DEPred=-6.72D-12 R= 9.47D-01 Trust test= 9.47D-01 RLast= 3.13D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00094 0.00307 0.00436 0.00502 0.00561 Eigenvalues --- 0.00888 0.00929 0.01241 0.01403 0.01498 Eigenvalues --- 0.01559 0.01811 0.01889 0.02065 0.02100 Eigenvalues --- 0.02148 0.02151 0.02167 0.02185 0.02191 Eigenvalues --- 0.02200 0.02203 0.02211 0.02218 0.02236 Eigenvalues --- 0.02258 0.02272 0.02281 0.02298 0.02389 Eigenvalues --- 0.02453 0.02493 0.02508 0.02794 0.03991 Eigenvalues --- 0.04793 0.04928 0.05174 0.05509 0.05644 Eigenvalues --- 0.05719 0.05729 0.06055 0.06634 0.07031 Eigenvalues --- 0.07740 0.08188 0.08386 0.09277 0.12429 Eigenvalues --- 0.14717 0.14982 0.15793 0.15949 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16033 0.16074 0.16131 0.16384 0.17118 Eigenvalues --- 0.17435 0.19458 0.20602 0.21718 0.22010 Eigenvalues --- 0.22516 0.22728 0.23500 0.23980 0.24071 Eigenvalues --- 0.24241 0.24505 0.24901 0.24983 0.25003 Eigenvalues --- 0.25155 0.25591 0.25963 0.26420 0.27707 Eigenvalues --- 0.28262 0.28745 0.29448 0.30445 0.31524 Eigenvalues --- 0.32553 0.32699 0.33781 0.34078 0.34526 Eigenvalues --- 0.34564 0.34579 0.34654 0.34889 0.35207 Eigenvalues --- 0.35459 0.35479 0.35538 0.35607 0.35648 Eigenvalues --- 0.35664 0.35710 0.35908 0.36152 0.36258 Eigenvalues --- 0.37073 0.39914 0.40227 0.42036 0.42676 Eigenvalues --- 0.43070 0.43678 0.44629 0.45882 0.46343 Eigenvalues --- 0.46668 0.46856 0.47281 0.47484 0.47623 Eigenvalues --- 0.48061 0.49351 0.49850 0.50444 0.52472 Eigenvalues --- 0.52994 0.53669 0.54761 0.56728 0.61205 Eigenvalues --- 0.64561 0.66362 1.30401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.33838462D-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: 0.25060 0.74940 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 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 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0.00000 0.00000 -0.00000 0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02235 -0.00000 -0.00000 -0.00000 -0.00000 0.02235 D103 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00844 D104 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 -0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 -0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 -0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000006 0.000004 NO Predicted change in Energy=-9.058761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560152 2.612011 2 9 0 -3.552204 -0.910994 1.745679 3 9 0 -6.943082 -0.983061 -1.477771 4 8 0 -0.785014 0.298102 -1.230251 5 7 0 -2.192968 2.003654 0.778974 6 7 0 1.566527 -1.041451 0.239815 7 7 0 -1.985864 2.739933 -0.332097 8 7 0 -3.815918 3.469132 0.763716 9 7 0 8.688766 0.796631 -1.724834 10 6 0 -1.505400 -0.183552 -0.122299 11 6 0 -0.868999 -1.543433 0.285298 12 6 0 -1.379001 0.831684 1.039028 13 6 0 -2.976903 -0.398795 -0.489383 14 6 0 -0.780949 -2.493059 -0.912030 15 6 0 0.495676 -1.356664 0.897400 16 6 0 -3.934027 -0.757200 0.457725 17 6 0 -3.423588 -0.245691 -1.802502 18 6 0 2.664843 -0.936506 1.069400 19 6 0 -5.270649 -0.959313 0.161989 20 6 0 -4.756610 -0.439955 -2.153048 21 6 0 -3.293452 2.441163 1.410222 22 6 0 2.410088 -1.179619 2.391561 23 6 0 -5.655603 -0.793394 -1.159896 24 6 0 3.969117 -0.574426 0.483283 25 6 0 -2.982694 3.607684 -0.296162 26 6 0 5.153943 -0.668202 1.225118 27 6 0 4.027169 -0.126903 -0.842642 28 6 0 6.370089 -0.314447 0.662793 29 6 0 5.239183 0.227833 -1.415768 30 6 0 6.414207 0.136031 -0.662023 31 6 0 7.674186 0.501994 -1.251067 32 1 0 -1.523727 -1.975465 1.049608 33 1 0 -0.333106 1.138599 1.117501 34 1 0 -1.706375 0.406885 1.987921 35 1 0 -0.117204 -2.072706 -1.668182 36 1 0 -1.769035 -2.648687 -1.351100 37 1 0 -0.384596 -3.459338 -0.593025 38 1 0 -1.019293 1.235576 -1.346996 39 1 0 -2.698146 0.024290 -2.560909 40 1 0 -5.980147 -1.232929 0.932606 41 1 0 -5.100887 -0.322082 -3.173276 42 1 0 -3.660510 1.989088 2.321176 43 1 0 3.088552 -1.148525 3.231066 44 1 0 -3.105040 4.364390 -1.057556 45 1 0 5.132311 -1.032062 2.246679 46 1 0 3.108858 -0.059656 -1.414023 47 1 0 7.285582 -0.390094 1.238548 48 1 0 5.282039 0.576506 -2.441497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536168 4.239743 6.294796 0.000000 5 N 4.972962 3.358156 6.047888 2.988014 0.000000 6 N 2.561388 5.337233 8.681415 3.079812 4.867973 7 N 5.886544 4.483285 6.304543 2.865529 1.348880 8 N 7.040652 4.496588 5.884339 4.818477 2.186739 9 N 9.346849 12.837515 15.734771 9.499771 11.231122 10 C 3.803270 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119661 6.349560 2.386461 3.818172 12 C 3.568472 2.873864 6.370759 2.405651 1.450408 13 C 4.986786 2.364069 4.129026 2.416388 2.827551 14 C 3.954420 4.152854 6.369619 2.809246 5.007366 15 C 1.745486 4.159752 7.817681 2.984177 4.305179 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216647 3.612307 3.610541 2.754134 3.638405 18 C 2.535674 6.253773 9.939943 4.325987 5.685703 19 C 6.529114 2.337405 2.342309 4.862135 4.316476 20 C 7.368812 4.107621 2.351941 4.143653 4.597851 21 C 5.815159 3.378823 5.778028 4.225762 1.341996 22 C 1.715947 6.003187 10.123841 5.050728 5.824242 23 C 7.474328 3.588939 1.339634 4.991889 4.855155 24 C 3.982021 7.633950 11.094539 5.128281 6.686196 25 C 7.007700 4.991183 6.177039 4.081134 2.086264 26 C 4.701166 8.725075 12.399305 6.498753 7.830387 27 C 4.971835 8.047428 11.021924 4.846439 6.771929 28 C 6.076208 9.999021 13.500726 7.426596 8.872037 29 C 6.289643 9.411704 12.242455 6.027462 7.950302 30 C 6.757448 10.306437 13.428886 7.223429 8.924570 31 C 8.191462 11.705079 14.694262 8.461683 10.185126 32 H 2.791063 2.394229 6.061512 3.303417 4.044072 33 H 3.270029 3.867562 7.411387 2.534284 2.078944 34 H 3.209305 2.280915 6.431646 3.349234 2.061067 35 H 4.397423 4.980286 6.914926 2.501696 5.187878 36 H 4.821205 3.973576 5.437013 3.109094 5.134316 37 H 3.894839 4.690132 7.066008 3.832068 5.915815 38 H 5.159978 4.537405 6.326985 0.973331 2.546999 39 H 6.416330 4.488972 4.495267 2.346423 3.915087 40 H 6.945640 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430038 42 H 5.669842 2.958615 5.834462 4.872427 2.128915 43 H 2.452488 6.808997 11.083060 6.082811 6.621439 44 H 7.964826 5.990640 6.595634 4.684767 3.126946 45 H 4.427670 8.699797 12.636814 6.990931 8.064084 46 H 4.900795 7.421472 10.094466 3.914588 6.097200 47 H 6.778663 10.862141 14.497754 8.467768 9.786937 48 H 7.115438 9.888830 12.361821 6.193041 8.263409 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042056 2.254249 0.000000 9 N 7.613454 10.939098 13.026983 0.000000 10 C 3.209962 2.970122 4.411986 10.365805 0.000000 11 C 2.487136 4.469428 5.834298 10.043277 1.555769 12 C 3.580994 2.426866 3.601457 10.440312 1.547696 13 C 4.646234 3.295225 4.151514 11.791659 1.531796 14 C 2.990745 5.401143 6.896875 10.057744 2.546041 15 C 1.295569 4.944877 6.472714 8.867892 2.533828 16 C 5.512202 4.080330 4.239040 12.903986 2.561977 17 C 5.450279 3.625340 4.532031 12.157368 2.550762 18 C 1.380406 6.091754 7.842408 6.862882 4.402047 19 C 6.838113 4.971756 4.699941 14.195377 3.854831 20 C 6.787463 4.593972 4.967230 13.508910 3.841881 21 C 6.092442 2.198801 1.321991 12.494263 3.526312 22 C 2.315317 6.488883 7.938761 7.763508 4.758434 23 C 7.360699 5.161069 5.025321 14.443278 4.321192 24 C 2.459639 6.863790 8.777003 5.388012 5.521761 25 C 6.526649 1.322102 1.355286 12.089918 4.072603 26 C 3.738942 8.063321 9.888824 4.831451 6.811554 27 C 2.839520 6.681016 8.776439 4.833391 5.579554 28 C 4.876644 8.952150 10.866481 3.508777 7.915607 29 C 4.223795 7.725690 9.861594 3.509797 6.879804 30 C 5.069495 8.800588 10.853467 2.596070 7.944408 31 C 6.473674 9.958386 12.036850 1.157859 9.274099 32 H 3.328335 4.935348 5.914349 10.939701 2.141181 33 H 3.021847 2.719782 4.205535 9.465199 2.158578 34 H 3.983144 3.302077 3.914871 11.045153 2.200462 35 H 2.745703 5.332776 7.092713 9.261825 2.808157 36 H 4.029912 5.488406 6.788953 11.017055 2.767010 37 H 3.216625 6.408049 7.849740 10.085641 3.494075 38 H 3.793322 2.056056 4.155116 9.725320 1.936520 39 H 5.212226 3.584643 4.916247 11.443658 2.722620 40 H 7.580825 5.773855 5.178976 15.045202 4.715652 41 H 7.524699 5.210719 5.614655 13.910573 4.717539 42 H 6.390473 3.226154 2.154151 13.049781 3.916048 43 H 3.357917 7.318876 8.665004 7.727029 5.768937 44 H 7.261531 2.101834 2.150317 12.339694 4.910940 45 H 4.091749 8.458514 10.125747 5.636080 7.098679 46 H 2.465337 5.913074 8.071395 5.653778 4.793253 47 H 5.842030 9.910787 11.762754 3.486957 8.898085 48 H 4.859244 7.870985 10.070428 3.488245 7.212885 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851147 4.491652 17 C 3.545274 3.662699 1.395439 3.581500 4.887163 18 C 3.670316 4.413626 5.877775 4.268771 2.216168 19 C 4.441951 4.372847 2.449436 4.864494 5.826596 20 C 4.719821 4.818159 2.436562 4.643408 6.142646 21 C 4.797961 2.528503 3.431335 6.004337 5.389246 22 C 3.914220 4.497987 6.158668 4.777191 2.434920 23 C 5.055959 5.075970 2.789396 5.168419 6.510605 24 C 4.938172 5.557730 7.015990 5.309536 3.584435 25 C 5.598197 3.472857 4.011140 6.515062 6.178058 26 C 6.158338 6.705494 8.314009 6.566616 4.720257 27 C 5.220275 5.803986 7.018244 5.359245 4.124500 28 C 7.352368 7.842422 9.418115 7.639618 5.970761 29 C 6.583381 7.084563 8.291859 6.625632 5.510194 30 C 7.534130 8.006972 9.407911 7.664521 6.299916 31 C 8.917971 9.344166 10.716216 8.976336 7.720203 32 H 1.095212 2.810898 2.639338 2.160473 2.117562 33 H 2.858853 1.092818 3.454753 4.184316 2.638496 34 H 2.721004 1.089966 2.898343 4.204259 3.024627 35 H 2.159029 4.166125 3.517019 1.090422 2.733230 36 H 2.170126 4.240026 2.695090 1.092390 3.442962 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690522 3.761479 3.748620 39 H 3.728864 3.918109 2.132587 3.568121 4.905857 40 H 5.161323 5.044254 3.425975 5.658822 6.477101 41 H 5.600205 5.738215 3.423518 5.337437 6.997305 42 H 4.941259 2.861603 3.750806 6.231784 5.522235 43 H 4.949315 5.355866 7.154969 5.826324 3.494614 44 H 6.457981 4.455882 4.798664 7.242043 7.036865 45 H 6.334370 6.879620 8.581749 6.861385 4.839866 46 H 4.573033 5.191611 6.164938 4.615631 3.722045 47 H 8.290722 8.752574 10.406940 8.609086 6.866837 48 H 7.054419 7.519883 8.542370 6.965725 6.147736 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398104 4.190192 6.857557 4.126818 4.810256 22 C 6.645747 7.245286 1.368252 8.000828 8.518341 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905298 7.744996 1.475047 9.253358 9.116284 25 C 4.530517 4.160762 7.376252 5.128557 4.793556 26 C 9.120746 9.105989 2.508357 10.482705 10.472973 27 C 8.091283 7.513270 2.483404 9.388909 8.886503 28 C 10.315662 10.099432 3.779039 11.669338 11.478160 29 C 9.414247 8.684319 3.762841 10.693700 10.045168 30 C 10.446896 9.911035 4.266836 11.764975 11.284594 31 C 11.800684 11.136593 5.705031 13.103470 12.499021 32 H 2.764786 3.838766 4.315547 3.982444 4.802743 33 H 4.122619 4.471437 3.646378 5.449181 5.723260 34 H 2.942622 4.212123 4.664325 4.231380 5.212360 35 H 4.562693 3.779974 4.065106 5.580965 4.942172 36 H 3.396580 2.952236 5.333822 4.171897 3.800950 37 H 4.583021 4.585394 4.292717 5.540188 5.537586 38 H 3.965331 2.860467 4.912206 5.016832 4.174286 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651152 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330069 4.696285 7.080687 3.993458 5.207722 43 H 7.560501 8.280090 2.212980 8.906811 9.541348 44 H 5.404996 4.680733 8.118805 5.875285 5.197068 45 H 9.245236 9.498298 2.735602 10.610034 10.839693 46 H 7.320671 6.546631 2.670843 8.573759 7.909258 47 H 11.252736 11.133515 4.656007 12.615147 12.510787 48 H 9.752955 8.767683 4.633068 10.977073 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758952 8.821417 0.000000 24 C 7.918200 2.537390 9.766433 0.000000 25 C 2.090236 7.695728 5.221108 8.150169 0.000000 26 C 9.003383 3.025041 11.070242 1.401045 9.316779 27 C 8.078481 3.766063 9.710867 1.400616 7.961405 28 C 10.076511 4.406673 12.172464 2.421669 10.187113 29 C 9.256938 4.947772 10.945536 2.421381 8.959697 30 C 10.190509 5.204640 12.115776 2.791942 10.024369 31 C 11.451285 6.618708 13.392895 4.230153 11.141197 32 H 4.771643 4.231915 4.832350 5.696926 5.925474 33 H 3.247462 3.810837 6.103123 4.673950 3.887819 34 H 2.644020 4.430032 5.190937 5.952991 4.134143 35 H 6.319820 4.864804 5.706913 4.855065 6.508479 36 H 5.987931 5.799202 4.310926 6.371335 6.459724 37 H 6.876798 4.681360 5.933980 5.332539 7.535319 38 H 3.771934 5.618775 5.064297 5.613400 3.253628 39 H 4.686741 7.215983 3.373129 7.353772 4.248619 40 H 4.576614 8.516304 2.162656 9.981150 5.824614 41 H 5.648964 9.387093 2.140922 9.782590 5.311081 42 H 1.081176 6.848199 4.882670 8.255947 3.151150 43 H 7.545284 1.079838 9.791165 2.941988 8.480737 44 H 3.134362 8.546876 5.754875 8.764119 1.080414 45 H 9.151855 2.730066 11.315512 2.161485 9.687446 46 H 7.431018 4.028034 8.798792 2.145881 7.197639 47 H 10.952691 5.071807 13.167743 3.406368 11.125424 48 H 9.583931 5.889867 11.097349 3.406281 9.060702 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806689 6.149003 8.075948 7.527918 8.390404 33 H 5.777873 4.945266 6.873931 6.188485 7.049686 34 H 6.985817 6.416427 8.216176 7.736791 8.546310 35 H 6.174852 4.652256 7.114063 5.834987 6.967797 36 H 7.647669 6.341443 8.703435 7.575861 8.671501 37 H 6.463087 5.534537 7.556004 6.774882 7.691239 38 H 6.953343 5.251428 7.813117 6.339463 7.545535 39 H 8.744647 6.942994 9.630155 8.022093 9.308772 40 H 11.152239 10.223560 12.387281 11.555174 12.571273 41 H 11.163655 9.422916 12.095403 10.502775 11.794645 42 H 9.271306 8.578320 10.424463 9.811794 10.669265 43 H 2.918969 4.303465 4.249729 5.302136 5.278845 44 H 9.937223 8.431270 10.706503 9.320166 10.423605 45 H 1.084642 3.403609 2.134423 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374492 3.334604 0.000000 34 H 9.924466 2.566979 1.782948 0.000000 35 H 8.216375 3.061722 4.256656 4.694775 0.000000 36 H 9.955462 2.505355 4.743355 4.526533 1.777876 37 H 9.003841 2.489526 4.906075 4.832810 1.774883 38 H 8.724903 4.038434 2.560078 3.504352 3.444075 39 H 10.465618 4.291167 4.512848 4.671385 3.443198 40 H 13.936255 4.519373 6.127594 4.697638 6.468649 41 H 12.945134 5.776028 6.578456 6.220294 5.492457 42 H 11.976966 4.679788 3.639201 2.536350 6.705831 43 H 6.621313 5.168724 4.626645 5.191920 5.927361 44 H 11.451955 6.865454 4.777051 5.185850 7.122937 45 H 4.587885 6.828311 5.988122 6.993222 6.630722 46 H 4.602633 5.585754 4.437515 5.914165 3.811094 47 H 2.673017 8.952821 7.771484 9.058257 8.129052 48 H 2.673021 8.063425 6.671752 8.275654 6.063676 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955961 4.797242 0.000000 39 H 3.077610 4.621768 2.399864 0.000000 40 H 4.995312 6.212458 5.991676 4.955479 0.000000 41 H 4.453611 6.224425 4.735082 2.503623 4.296627 42 H 6.210656 6.993535 4.582499 5.349891 4.205977 43 H 6.844186 5.659177 6.596740 8.270934 9.355819 44 H 7.145231 8.296224 3.771418 4.611085 6.599770 45 H 7.948967 6.662721 7.476558 9.249045 11.191687 46 H 5.522760 4.943288 4.327094 5.919771 9.460087 47 H 9.684710 8.462065 8.848660 10.690295 13.295997 48 H 7.829974 7.198308 6.429548 8.000160 11.895187 41 42 43 44 45 41 H 0.000000 42 H 6.132308 0.000000 43 H 10.429071 7.498157 0.000000 44 H 5.515677 4.167306 9.335154 0.000000 45 H 11.601652 9.297667 2.271461 10.387186 0.000000 46 H 8.400223 7.998338 4.771048 7.636215 4.294260 47 H 13.148894 11.253867 4.707484 11.655138 2.462727 48 H 10.447398 10.229743 6.321795 9.306260 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618531 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468754501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2307 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2632 2174. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000450 -0.000003156 -0.000001850 2 9 0.000000271 -0.000002418 -0.000000543 3 9 -0.000000114 0.000001257 -0.000000311 4 8 -0.000000141 0.000001357 0.000000561 5 7 0.000000023 -0.000001176 0.000002956 6 7 -0.000000217 -0.000000187 -0.000001342 7 7 -0.000000298 0.000000295 0.000003603 8 7 -0.000000142 -0.000001351 0.000004854 9 7 -0.000000307 0.000002774 0.000000139 10 6 0.000000009 -0.000000031 0.000000066 11 6 0.000000191 -0.000000415 -0.000001634 12 6 0.000000086 -0.000001475 0.000001294 13 6 -0.000000048 0.000000310 0.000000037 14 6 0.000000051 0.000001045 -0.000002805 15 6 0.000000276 -0.000001030 -0.000001739 16 6 0.000000159 -0.000000865 -0.000000422 17 6 -0.000000220 0.000001892 0.000000139 18 6 0.000000285 -0.000001133 -0.000001157 19 6 -0.000000020 -0.000000609 -0.000000549 20 6 -0.000000191 0.000002239 0.000000078 21 6 -0.000000190 -0.000001859 0.000003316 22 6 0.000000290 -0.000002805 -0.000001498 23 6 -0.000000042 0.000000956 -0.000000089 24 6 0.000000114 -0.000000330 -0.000001016 25 6 -0.000000263 0.000000127 0.000004785 26 6 0.000000334 -0.000001102 -0.000001246 27 6 -0.000000007 0.000001374 -0.000000680 28 6 0.000000092 -0.000000244 -0.000001238 29 6 0.000000045 0.000002088 -0.000000070 30 6 0.000000009 0.000001309 -0.000000458 31 6 -0.000000477 0.000001968 -0.000000002 32 1 0.000000258 -0.000001417 -0.000002114 33 1 0.000000029 -0.000001395 0.000001531 34 1 0.000000179 -0.000002546 0.000000802 35 1 -0.000000024 0.000001987 -0.000002403 36 1 0.000000047 0.000001480 -0.000002905 37 1 0.000000198 0.000000670 -0.000004060 38 1 -0.000000262 0.000001560 0.000001736 39 1 -0.000000289 0.000002877 0.000000439 40 1 0.000000220 -0.000001604 -0.000000688 41 1 -0.000000332 0.000003446 0.000000293 42 1 0.000000129 -0.000003108 0.000002925 43 1 0.000000458 -0.000003703 -0.000001627 44 1 -0.000000480 0.000001033 0.000005789 45 1 0.000000317 -0.000002366 -0.000001679 46 1 -0.000000199 0.000001917 -0.000000330 47 1 0.000000102 -0.000000962 -0.000001151 48 1 -0.000000358 0.000003330 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005789 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000056 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 23 DE= 3.50D-11 DEPred=-9.06D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00173 0.00249 0.00377 0.00502 0.00554 Eigenvalues --- 0.00855 0.00941 0.01246 0.01373 0.01502 Eigenvalues --- 0.01574 0.01810 0.01896 0.02049 0.02097 Eigenvalues --- 0.02147 0.02150 0.02158 0.02184 0.02185 Eigenvalues --- 0.02200 0.02201 0.02210 0.02215 0.02235 Eigenvalues --- 0.02258 0.02272 0.02281 0.02296 0.02354 Eigenvalues --- 0.02453 0.02489 0.02510 0.02786 0.03983 Eigenvalues --- 0.04357 0.04885 0.05046 0.05341 0.05615 Eigenvalues --- 0.05644 0.05728 0.05946 0.06669 0.06990 Eigenvalues --- 0.07696 0.08130 0.08375 0.09275 0.12458 Eigenvalues --- 0.13727 0.14772 0.15801 0.15949 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16030 0.16070 0.16127 0.16388 0.17112 Eigenvalues --- 0.17474 0.19223 0.20406 0.20916 0.22009 Eigenvalues --- 0.22442 0.22737 0.23466 0.23923 0.24060 Eigenvalues --- 0.24230 0.24479 0.24905 0.24953 0.24993 Eigenvalues --- 0.25156 0.25527 0.25960 0.26437 0.27698 Eigenvalues --- 0.27894 0.28676 0.29459 0.30282 0.31494 Eigenvalues --- 0.32363 0.32535 0.33647 0.34061 0.34504 Eigenvalues --- 0.34542 0.34576 0.34621 0.34887 0.35164 Eigenvalues --- 0.35463 0.35480 0.35533 0.35595 0.35617 Eigenvalues --- 0.35670 0.35707 0.35913 0.36150 0.36222 Eigenvalues --- 0.37054 0.39833 0.40213 0.42002 0.42658 Eigenvalues --- 0.43065 0.43241 0.44431 0.45890 0.46305 Eigenvalues --- 0.46680 0.46859 0.47290 0.47480 0.47619 Eigenvalues --- 0.48059 0.49168 0.49737 0.50430 0.52362 Eigenvalues --- 0.52898 0.53555 0.54689 0.56745 0.61142 Eigenvalues --- 0.64361 0.66000 1.30303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.40056347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72583860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06191 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00323 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 0.00000 0.00000 0.00001 0.00001 -2.89203 D6 -0.81315 0.00000 0.00000 0.00001 0.00001 -0.81315 D7 1.30980 -0.00000 0.00000 0.00001 0.00001 1.30981 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 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-0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.322973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560210 2.611998 2 9 0 -3.552194 -0.910986 1.745687 3 9 0 -6.943101 -0.983015 -1.477733 4 8 0 -0.785015 0.298072 -1.230270 5 7 0 -2.192932 2.003647 0.778960 6 7 0 1.566519 -1.041469 0.239810 7 7 0 -1.985822 2.739923 -0.332112 8 7 0 -3.815868 3.469141 0.763702 9 7 0 8.688741 0.796716 -1.724805 10 6 0 -1.505397 -0.183571 -0.122310 11 6 0 -0.869006 -1.543457 0.285286 12 6 0 -1.378979 0.831668 1.039013 13 6 0 -2.976905 -0.398800 -0.489382 14 6 0 -0.780962 -2.493081 -0.912043 15 6 0 0.495670 -1.356697 0.897390 16 6 0 -3.934025 -0.757190 0.457736 17 6 0 -3.423600 -0.245693 -1.802497 18 6 0 2.664835 -0.936530 1.069397 19 6 0 -5.270653 -0.959286 0.162012 20 6 0 -4.756627 -0.439940 -2.153031 21 6 0 -3.293412 2.441167 1.410208 22 6 0 2.410081 -1.179667 2.391554 23 6 0 -5.655617 -0.793365 -1.159870 24 6 0 3.969106 -0.574430 0.483286 25 6 0 -2.982644 3.607684 -0.296176 26 6 0 5.153928 -0.668165 1.225133 27 6 0 4.027160 -0.126927 -0.842646 28 6 0 6.370070 -0.314388 0.662814 29 6 0 5.239171 0.227831 -1.415766 30 6 0 6.414189 0.136070 -0.662008 31 6 0 7.674164 0.502058 -1.251045 32 1 0 -1.523737 -1.975486 1.049595 33 1 0 -0.333079 1.138570 1.117478 34 1 0 -1.706351 0.406875 1.987909 35 1 0 -0.117210 -2.072734 -1.668192 36 1 0 -1.769048 -2.648698 -1.351117 37 1 0 -0.384619 -3.459365 -0.593038 38 1 0 -1.019281 1.235550 -1.347013 39 1 0 -2.698161 0.024277 -2.560911 40 1 0 -5.980148 -1.232891 0.932635 41 1 0 -5.100911 -0.322065 -3.173256 42 1 0 -3.660474 1.989096 2.321163 43 1 0 3.088544 -1.148584 3.231060 44 1 0 -3.104983 4.364391 -1.057570 45 1 0 5.132296 -1.032006 2.246701 46 1 0 3.108852 -0.059710 -1.414036 47 1 0 7.285558 -0.390001 1.238580 48 1 0 5.282028 0.576489 -2.441500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437715 0.000000 3 F 8.732991 4.679089 0.000000 4 O 4.536182 4.239743 6.294795 0.000000 5 N 4.972974 3.358159 6.047885 2.988013 0.000000 6 N 2.561387 5.337219 8.681417 3.079809 4.867945 7 N 5.886558 4.483291 6.304548 2.865529 1.348881 8 N 7.040663 4.496591 5.884328 4.818472 2.186739 9 N 9.346849 12.837486 15.734769 9.499751 11.231043 10 C 3.803278 2.864947 5.660822 1.406594 2.463517 11 C 2.835443 3.119661 6.349564 2.386460 3.818172 12 C 3.568484 2.873864 6.370757 2.405652 1.450408 13 C 4.986787 2.364069 4.129026 2.416387 2.827553 14 C 3.954414 4.152864 6.369636 2.809239 5.007366 15 C 1.745486 4.159743 7.817682 2.984183 4.305173 16 C 5.219132 1.352134 3.584909 3.725481 3.279758 17 C 6.216650 3.612307 3.610541 2.754134 3.638405 18 C 2.535674 6.253756 9.939942 4.325988 5.685675 19 C 6.529107 2.337405 2.342309 4.862134 4.316476 20 C 7.368812 4.107621 2.351941 4.143652 4.597850 21 C 5.815170 3.378823 5.778015 4.225758 1.341996 22 C 1.715946 6.003170 10.123836 5.050738 5.824231 23 C 7.474323 3.588939 1.339634 4.991888 4.855154 24 C 3.982022 7.633929 11.094539 5.128274 6.686151 25 C 7.007713 4.991189 6.177039 4.081131 2.086264 26 C 4.701167 8.725049 12.399303 6.498743 7.830326 27 C 4.971836 8.047410 11.021926 4.846432 6.771890 28 C 6.076208 9.998993 13.500723 7.426582 8.871966 29 C 6.289644 9.411683 12.242456 6.027450 7.950252 30 C 6.757449 10.306411 13.428885 7.223414 8.924504 31 C 8.191462 11.705050 14.694260 8.461664 10.185052 32 H 2.791061 2.394230 6.061509 3.303417 4.044077 33 H 3.270046 3.867561 7.411385 2.534285 2.078944 34 H 3.209312 2.280913 6.431642 3.349235 2.061067 35 H 4.397416 4.980295 6.914951 2.501691 5.187876 36 H 4.821201 3.973593 5.437036 3.109080 5.134318 37 H 3.894829 4.690139 7.066023 3.832064 5.915816 38 H 5.159992 4.537406 6.326987 0.973331 2.546997 39 H 6.416336 4.488972 4.495267 2.346422 3.915086 40 H 6.945630 2.580627 2.607603 5.831930 4.984154 41 H 8.321795 5.190506 2.589462 4.773544 5.430036 42 H 5.669851 2.958610 5.834441 4.872423 2.128915 43 H 2.452487 6.808978 11.083052 6.082823 6.621430 44 H 7.964840 5.990647 6.595638 4.684765 3.126947 45 H 4.427671 8.699771 12.636812 6.990922 8.064020 46 H 4.900796 7.421459 10.094470 3.914586 6.097179 47 H 6.778663 10.862111 14.497750 8.467751 9.786858 48 H 7.115439 9.888811 12.361823 6.193029 8.263363 6 7 8 9 10 6 N 0.000000 7 N 5.219689 0.000000 8 N 7.042028 2.254249 0.000000 9 N 7.613454 10.939010 13.026886 0.000000 10 C 3.209952 2.970125 4.411984 10.365780 0.000000 11 C 2.487136 4.469429 5.834297 10.043276 1.555769 12 C 3.580967 2.426866 3.601457 10.440253 1.547696 13 C 4.646230 3.295233 4.151511 11.791642 1.531797 14 C 2.990754 5.401143 6.896875 10.057764 2.546041 15 C 1.295569 4.944873 6.472708 8.867892 2.533827 16 C 5.512195 4.080337 4.239039 12.903966 2.561977 17 C 5.450281 3.625347 4.532025 12.157362 2.550762 18 C 1.380407 6.091727 7.842378 6.862882 4.402039 19 C 6.838109 4.971762 4.699936 14.195362 3.854831 20 C 6.787467 4.593978 4.967221 13.508909 3.841881 21 C 6.092415 2.198801 1.321991 12.494179 3.526309 22 C 2.315317 6.488875 7.938750 7.763509 4.758433 23 C 7.360700 5.161075 5.025313 14.443272 4.321192 24 C 2.459640 6.863743 8.776954 5.388011 5.521748 25 C 6.526622 1.322102 1.355286 12.089820 4.072604 26 C 3.738946 8.063256 9.888754 4.831451 6.811537 27 C 2.839516 6.680975 8.776397 4.833390 5.579541 28 C 4.876646 8.952074 10.866398 3.508776 7.915587 29 C 4.223792 7.725635 9.861536 3.509796 6.879787 30 C 5.069495 8.800515 10.853390 2.596069 7.944387 31 C 6.473674 9.958304 12.036762 1.157859 9.274076 32 H 3.328336 4.935354 5.914352 10.939703 2.141181 33 H 3.021811 2.719779 4.205537 9.465129 2.158578 34 H 3.983118 3.302077 3.914872 11.045096 2.200462 35 H 2.745709 5.332774 7.092712 9.261841 2.808158 36 H 4.029918 5.488406 6.788954 11.017071 2.767008 37 H 3.216644 6.408050 7.849740 10.085682 3.494074 38 H 3.793308 2.056056 4.155111 9.725275 1.936520 39 H 5.212230 3.584648 4.916240 11.443656 2.722620 40 H 7.580820 5.773861 5.178972 15.045185 4.715652 41 H 7.524706 5.210725 5.614644 13.910578 4.717539 42 H 6.390447 3.226154 2.154151 13.049702 3.916044 43 H 3.357917 7.318871 8.664995 7.727031 5.768937 44 H 7.261505 2.101835 2.150317 12.339588 4.910942 45 H 4.091755 8.458447 10.125672 5.636079 7.098663 46 H 2.465330 5.913054 8.071375 5.653777 4.793245 47 H 5.842034 9.910700 11.762659 3.486957 8.898063 48 H 4.859240 7.870934 10.070376 3.488244 7.212868 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901051 3.063793 0.000000 15 C 1.507279 2.885014 3.859984 2.489016 0.000000 16 C 3.168958 3.064411 1.393396 3.851159 4.491648 17 C 3.545275 3.662698 1.395439 3.581508 4.887166 18 C 3.670316 4.413601 5.877769 4.268778 2.216169 19 C 4.441953 4.372845 2.449436 4.864510 5.826594 20 C 4.719824 4.818158 2.436562 4.643421 6.142649 21 C 4.797960 2.528503 3.431330 6.004337 5.389238 22 C 3.914220 4.497978 6.158665 4.777192 2.434920 23 C 5.055962 5.075968 2.789396 5.168434 6.510605 24 C 4.938172 5.557693 7.015981 5.309548 3.584436 25 C 5.598197 3.472857 4.011144 6.515062 6.178053 26 C 6.158342 6.705446 8.313998 6.566639 4.720260 27 C 5.220271 5.803954 7.018236 5.359248 4.124498 28 C 7.352371 7.842367 9.418101 7.639642 5.970763 29 C 6.583378 7.084522 8.291849 6.625639 5.510192 30 C 7.534130 8.006921 9.407898 7.664538 6.299916 31 C 8.917971 9.344111 10.716201 8.976354 7.720203 32 H 1.095212 2.810903 2.639335 2.160473 2.117562 33 H 2.858851 1.092818 3.454753 4.184309 2.638488 34 H 2.721005 1.089966 2.898342 4.204261 3.024618 35 H 2.159029 4.166121 3.517031 1.090422 2.733228 36 H 2.170126 4.240026 2.695098 1.092390 3.442963 37 H 2.162588 4.697372 4.012200 1.092042 2.723508 38 H 3.226431 2.446553 2.690525 3.761474 3.748621 39 H 3.728864 3.918108 2.132586 3.568124 4.905862 40 H 5.161325 5.044252 3.425975 5.658839 6.477097 41 H 5.600208 5.738213 3.423518 5.337449 6.997309 42 H 4.941257 2.861603 3.750797 6.231784 5.522227 43 H 4.949314 5.355859 7.154966 5.826324 3.494614 44 H 6.457981 4.455882 4.798670 7.242043 7.036861 45 H 6.334379 6.879570 8.581738 6.861415 4.839872 46 H 4.573025 5.191592 6.164934 4.615620 3.722041 47 H 8.290727 8.752514 10.406925 8.609115 6.866840 48 H 7.054413 7.519846 8.542361 6.965726 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629573 6.767131 0.000000 19 C 1.383788 2.789286 7.987229 0.000000 20 C 2.755617 1.391966 8.106093 2.427626 0.000000 21 C 3.398099 4.190183 6.857528 4.126809 4.810244 22 C 6.645737 7.245288 1.368252 8.000818 8.518342 23 C 2.362590 2.386381 8.615105 1.386758 1.385446 24 C 7.905285 7.744996 1.475047 9.253349 9.116286 25 C 4.530522 4.160764 7.376224 5.128561 4.793557 26 C 9.120730 9.105987 2.508358 10.482693 10.472973 27 C 8.091273 7.513271 2.483404 9.388902 8.886506 28 C 10.315644 10.099428 3.779040 11.669324 11.478159 29 C 9.414234 8.684318 3.762842 10.693691 10.045170 30 C 10.446879 9.911031 4.266837 11.764963 11.284594 31 C 11.800665 11.136588 5.705030 13.103456 12.499020 32 H 2.764784 3.838762 4.315548 3.982442 4.802738 33 H 4.122618 4.471438 3.646346 5.449179 5.723260 34 H 2.942620 4.212121 4.664297 4.231376 5.212357 35 H 4.562708 3.779991 4.065110 5.580985 4.942194 36 H 3.396598 2.952240 5.333828 4.171920 3.800962 37 H 4.583030 4.585398 4.292733 5.540201 5.537595 38 H 3.965333 2.860471 4.912196 5.016835 4.174289 39 H 3.354143 1.083668 6.547060 3.872909 2.149220 40 H 2.153703 3.871879 8.651142 1.082637 3.412787 41 H 3.838627 2.167530 8.870427 3.399835 1.083183 42 H 3.330057 4.696272 7.080659 3.993441 5.207705 43 H 7.560489 8.280092 2.212981 8.906799 9.541348 44 H 5.405003 4.680738 8.118778 5.875291 5.197073 45 H 9.245220 9.498296 2.735603 10.610021 10.839694 46 H 7.320665 6.546634 2.670844 8.573755 7.909264 47 H 11.252715 11.133509 4.656007 12.615131 12.510785 48 H 9.752943 8.767682 4.633069 10.977065 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758940 8.821412 0.000000 24 C 7.918154 2.537391 9.766431 0.000000 25 C 2.090236 7.695719 5.221109 8.150120 0.000000 26 C 9.003318 3.025040 11.070237 1.401045 9.316709 27 C 8.078442 3.766066 9.710867 1.400616 7.961363 28 C 10.076436 4.406673 12.172458 2.421669 10.187029 29 C 9.256887 4.947775 10.945534 2.421381 8.959638 30 C 10.190440 5.204641 12.115772 2.791943 10.024291 31 C 11.451207 6.618709 13.392890 4.230153 11.141106 32 H 4.771647 4.231915 4.832347 5.696927 5.925478 33 H 3.247464 3.810829 6.103122 4.673902 3.887819 34 H 2.644021 4.430017 5.190933 5.952953 4.134144 35 H 6.319818 4.864802 5.706937 4.855074 6.508478 36 H 5.987932 5.799203 4.310946 6.371344 6.459724 37 H 6.876798 4.681363 5.933992 5.332564 7.535319 38 H 3.771930 5.618778 5.064299 5.613378 3.253625 39 H 4.686733 7.215990 3.373129 7.353776 4.248619 40 H 4.576606 8.516291 2.162656 9.981138 5.824618 41 H 5.648951 9.387097 2.140922 9.782596 5.311080 42 H 1.081176 6.848185 4.882651 8.255903 3.151150 43 H 7.545275 1.079838 9.791159 2.941990 8.480731 44 H 3.134362 8.546868 5.754880 8.764070 1.080414 45 H 9.151786 2.730062 11.315508 2.161485 9.687373 46 H 7.430998 4.028039 8.798793 2.145881 7.197619 47 H 10.952606 5.071805 13.167736 3.406368 11.125328 48 H 9.583884 5.889870 11.097348 3.406281 9.060649 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438210 32 H 6.806696 6.149000 8.075954 7.527917 8.390407 33 H 5.777813 4.945225 6.873864 6.188435 7.049624 34 H 6.985768 6.416395 8.216122 7.736752 8.546260 35 H 6.174871 4.652256 7.114082 5.834991 6.967811 36 H 7.647690 6.341443 8.703457 7.575865 8.671515 37 H 6.463130 5.534550 7.556049 6.774902 7.691275 38 H 6.953313 5.251408 7.813080 6.339435 7.545499 39 H 8.744649 6.942999 9.630156 8.022096 9.308772 40 H 11.152224 10.223550 12.387265 11.555163 12.571258 41 H 11.163661 9.422924 12.095408 10.502783 11.794651 42 H 9.271245 8.578284 10.424393 9.811746 10.669201 43 H 2.918965 4.303472 4.249728 5.302142 5.278848 44 H 9.937150 8.431227 10.706415 9.320104 10.423521 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799620 0.000000 33 H 8.374425 3.334609 0.000000 34 H 9.924412 2.566987 1.782948 0.000000 35 H 8.216390 3.061722 4.256645 4.694774 0.000000 36 H 9.955478 2.505356 4.743350 4.526538 1.777876 37 H 9.003879 2.489525 4.906071 4.832812 1.774883 38 H 8.724861 4.038435 2.560076 3.504350 3.444071 39 H 10.465617 4.291162 4.512848 4.671384 3.443212 40 H 13.936238 4.519372 6.127592 4.697635 6.468669 41 H 12.945139 5.776024 6.578455 6.220291 5.492481 42 H 11.976893 4.679791 3.639204 2.536351 6.705828 43 H 6.621315 5.168722 4.626641 5.191906 5.927358 44 H 11.451858 6.865459 4.777050 5.185851 7.122936 45 H 4.587884 6.828322 5.988060 6.993171 6.630747 46 H 4.602632 5.585746 4.437491 5.914145 3.811080 47 H 2.673017 8.952830 7.771411 9.058197 8.129076 48 H 2.673021 8.063421 6.671707 8.275619 6.063674 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955951 4.797238 0.000000 39 H 3.077604 4.621770 2.399868 0.000000 40 H 4.995337 6.212472 5.991677 4.955479 0.000000 41 H 4.453620 6.224435 4.735086 2.503623 4.296627 42 H 6.210658 6.993535 4.582494 5.349879 4.205960 43 H 6.844186 5.659178 6.596747 8.270942 9.355802 44 H 7.145230 8.296224 3.771416 4.611088 6.599777 45 H 7.948995 6.662773 7.476528 9.249049 11.191672 46 H 5.522747 4.943282 4.327086 5.919778 9.460082 47 H 9.684737 8.462118 8.848619 10.690294 13.295977 48 H 7.829970 7.198320 6.429522 8.000163 11.895177 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429073 7.498145 0.000000 44 H 5.515680 4.167306 9.335150 0.000000 45 H 11.601658 9.297601 2.271448 10.387110 0.000000 46 H 8.400232 7.998318 4.771057 7.636196 4.294261 47 H 13.148899 11.253786 4.707479 11.655037 2.462726 48 H 10.447406 10.229699 6.321803 9.306203 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893468 0.0618535 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4482158716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2419 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3345 1587. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003162 -0.000001763 2 9 0.000000256 -0.000002442 -0.000000577 3 9 -0.000000094 0.000001223 -0.000000323 4 8 -0.000000107 0.000001489 0.000000602 5 7 -0.000000244 -0.000001148 0.000002769 6 7 -0.000000127 -0.000000288 -0.000001396 7 7 -0.000000199 0.000000250 0.000003603 8 7 -0.000000307 -0.000001465 0.000004913 9 7 -0.000000326 0.000002664 0.000000140 10 6 -0.000000046 0.000000073 0.000000047 11 6 0.000000225 -0.000000639 -0.000001675 12 6 0.000000095 -0.000001385 0.000001291 13 6 -0.000000010 0.000000339 0.000000033 14 6 0.000000050 0.000001032 -0.000002793 15 6 0.000000333 -0.000000857 -0.000001707 16 6 0.000000227 -0.000000842 -0.000000425 17 6 -0.000000247 0.000001940 0.000000169 18 6 0.000000225 -0.000001138 -0.000001154 19 6 -0.000000033 -0.000000639 -0.000000525 20 6 -0.000000141 0.000002248 0.000000084 21 6 0.000000008 -0.000001800 0.000003455 22 6 0.000000226 -0.000002666 -0.000001550 23 6 -0.000000083 0.000000935 -0.000000113 24 6 0.000000204 -0.000000325 -0.000000908 25 6 -0.000000125 0.000000086 0.000004797 26 6 0.000000236 -0.000001052 -0.000001215 27 6 -0.000000154 0.000001314 -0.000000631 28 6 0.000000021 -0.000000365 -0.000000893 29 6 -0.000000283 0.000002110 -0.000000286 30 6 -0.000000177 0.000001187 -0.000000275 31 6 0.000000162 0.000002239 -0.000000304 32 1 0.000000257 -0.000001392 -0.000002106 33 1 0.000000024 -0.000001403 0.000001531 34 1 0.000000187 -0.000002565 0.000000794 35 1 -0.000000042 0.000001989 -0.000002390 36 1 0.000000042 0.000001485 -0.000002911 37 1 0.000000185 0.000000653 -0.000004048 38 1 -0.000000298 0.000001546 0.000001722 39 1 -0.000000310 0.000002889 0.000000446 40 1 0.000000212 -0.000001628 -0.000000693 41 1 -0.000000335 0.000003436 0.000000299 42 1 0.000000110 -0.000003121 0.000002911 43 1 0.000000456 -0.000003746 -0.000001671 44 1 -0.000000481 0.000001036 0.000005767 45 1 0.000000303 -0.000002366 -0.000001753 46 1 -0.000000194 0.000001918 -0.000000304 47 1 0.000000172 -0.000000973 -0.000001167 48 1 -0.000000320 0.000003328 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001584 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 0.000000059 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 24 DE= -4.64D-11 DEPred=-1.32D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00146 0.00270 0.00378 0.00489 0.00557 Eigenvalues --- 0.00889 0.00916 0.01254 0.01377 0.01499 Eigenvalues --- 0.01565 0.01819 0.01897 0.02064 0.02099 Eigenvalues --- 0.02147 0.02152 0.02166 0.02185 0.02193 Eigenvalues --- 0.02199 0.02202 0.02210 0.02215 0.02235 Eigenvalues --- 0.02259 0.02272 0.02281 0.02294 0.02365 Eigenvalues --- 0.02461 0.02488 0.02508 0.02784 0.03992 Eigenvalues --- 0.04547 0.04888 0.05087 0.05362 0.05625 Eigenvalues --- 0.05642 0.05729 0.05917 0.06629 0.06989 Eigenvalues --- 0.07673 0.08126 0.08383 0.09267 0.12458 Eigenvalues --- 0.14278 0.14823 0.15794 0.15957 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16033 0.16065 0.16117 0.16393 0.17110 Eigenvalues --- 0.17470 0.19371 0.20467 0.21025 0.22020 Eigenvalues --- 0.22450 0.22737 0.23474 0.23936 0.24048 Eigenvalues --- 0.24252 0.24509 0.24903 0.24942 0.24992 Eigenvalues --- 0.25162 0.25527 0.25960 0.26473 0.27692 Eigenvalues --- 0.28095 0.28752 0.29463 0.30428 0.31517 Eigenvalues --- 0.32205 0.32620 0.33786 0.34061 0.34508 Eigenvalues --- 0.34558 0.34580 0.34618 0.34890 0.35165 Eigenvalues --- 0.35458 0.35480 0.35532 0.35573 0.35624 Eigenvalues --- 0.35671 0.35709 0.35911 0.36148 0.36249 Eigenvalues --- 0.37059 0.39834 0.40236 0.42026 0.42661 Eigenvalues --- 0.43057 0.43262 0.44472 0.45884 0.46311 Eigenvalues --- 0.46684 0.46888 0.47277 0.47486 0.47611 Eigenvalues --- 0.48024 0.49276 0.49809 0.50373 0.52336 Eigenvalues --- 0.52901 0.53457 0.54704 0.56763 0.61045 Eigenvalues --- 0.64412 0.65978 1.30171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.86092221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45628931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.288278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560173 2.612001 2 9 0 -3.552206 -0.911006 1.745670 3 9 0 -6.943080 -0.983043 -1.477785 4 8 0 -0.785012 0.298116 -1.230245 5 7 0 -2.192970 2.003647 0.778995 6 7 0 1.566527 -1.041450 0.239811 7 7 0 -1.985866 2.739937 -0.332069 8 7 0 -3.815923 3.469123 0.763751 9 7 0 8.688766 0.796621 -1.724843 10 6 0 -1.505399 -0.183549 -0.122298 11 6 0 -0.868999 -1.543434 0.285288 12 6 0 -1.379001 0.831677 1.039038 13 6 0 -2.976901 -0.398788 -0.489387 14 6 0 -0.780950 -2.493052 -0.912045 15 6 0 0.495676 -1.356669 0.897392 16 6 0 -3.934027 -0.757200 0.457717 17 6 0 -3.423584 -0.245673 -1.802505 18 6 0 2.664843 -0.936510 1.069397 19 6 0 -5.270649 -0.959310 0.161978 20 6 0 -4.756606 -0.439933 -2.153055 21 6 0 -3.293454 2.441150 1.410247 22 6 0 2.410087 -1.179635 2.391556 23 6 0 -5.655601 -0.793380 -1.159907 24 6 0 3.969117 -0.574427 0.483281 25 6 0 -2.982698 3.607686 -0.296125 26 6 0 5.153932 -0.668112 1.225145 27 6 0 4.027181 -0.126996 -0.842675 28 6 0 6.370078 -0.314358 0.662818 29 6 0 5.239195 0.227737 -1.415803 30 6 0 6.414207 0.136026 -0.662029 31 6 0 7.674186 0.501986 -1.251076 32 1 0 -1.523727 -1.975469 1.049596 33 1 0 -0.333106 1.138592 1.117513 34 1 0 -1.706374 0.406867 1.987927 35 1 0 -0.117203 -2.072696 -1.668193 36 1 0 -1.769036 -2.648675 -1.351117 37 1 0 -0.384599 -3.459334 -0.593046 38 1 0 -1.019293 1.235590 -1.346983 39 1 0 -2.698141 0.024313 -2.560909 40 1 0 -5.980148 -1.232932 0.932590 41 1 0 -5.100881 -0.322052 -3.173282 42 1 0 -3.660511 1.989065 2.321198 43 1 0 3.088550 -1.148556 3.231062 44 1 0 -3.105045 4.364399 -1.057512 45 1 0 5.132294 -1.031893 2.246733 46 1 0 3.108878 -0.059818 -1.414077 47 1 0 7.285561 -0.389933 1.238596 48 1 0 5.282060 0.576337 -2.441557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536168 4.239742 6.294795 0.000000 5 N 4.972963 3.358152 6.047886 2.988014 0.000000 6 N 2.561387 5.337233 8.681414 3.079811 4.867972 7 N 5.886546 4.483281 6.304539 2.865530 1.348880 8 N 7.040651 4.496581 5.884333 4.818477 2.186739 9 N 9.346851 12.837517 15.734765 9.499768 11.231131 10 C 3.803272 2.864947 5.660822 1.406593 2.463516 11 C 2.835444 3.119661 6.349561 2.386462 3.818171 12 C 3.568473 2.873863 6.370759 2.405651 1.450408 13 C 4.986788 2.364069 4.129026 2.416387 2.827550 14 C 3.954419 4.152853 6.369618 2.809250 5.007367 15 C 1.745486 4.159753 7.817682 2.984177 4.305178 16 C 5.219141 1.352134 3.584909 3.725480 3.279753 17 C 6.216648 3.612307 3.610541 2.754134 3.638406 18 C 2.535674 6.253775 9.939944 4.325986 5.685702 19 C 6.529117 2.337405 2.342309 4.862134 4.316473 20 C 7.368814 4.107621 2.351941 4.143652 4.597851 21 C 5.815159 3.378817 5.778027 4.225763 1.341996 22 C 1.715946 6.003188 10.123842 5.050727 5.824240 23 C 7.474330 3.588939 1.339634 4.991889 4.855154 24 C 3.982022 7.633951 11.094538 5.128279 6.686197 25 C 7.007700 4.991177 6.177033 4.081135 2.086263 26 C 4.701167 8.725067 12.399303 6.498738 7.830346 27 C 4.971838 8.047441 11.021923 4.846455 6.771981 28 C 6.076209 9.999014 13.500722 7.426582 8.872003 29 C 6.289647 9.411715 12.242452 6.027474 7.950350 30 C 6.757451 10.306439 13.428882 7.223427 8.924576 31 C 8.191465 11.705081 14.694256 8.461680 10.185134 32 H 2.791062 2.394229 6.061514 3.303418 4.044068 33 H 3.270031 3.867562 7.411387 2.534282 2.078944 34 H 3.209304 2.280916 6.431648 3.349233 2.061067 35 H 4.397421 4.980285 6.914926 2.501703 5.187881 36 H 4.821204 3.973574 5.437013 3.109098 5.134316 37 H 3.894837 4.690128 7.066006 3.832073 5.915815 38 H 5.159980 4.537403 6.326981 0.973331 2.547000 39 H 6.416331 4.488972 4.495267 2.346422 3.915089 40 H 6.945644 2.580628 2.607603 5.831930 4.984151 41 H 8.321795 5.190506 2.589462 4.773545 5.430039 42 H 5.669840 2.958610 5.834463 4.872428 2.128915 43 H 2.452486 6.808999 11.083061 6.082812 6.621440 44 H 7.964827 5.990633 6.595626 4.684768 3.126946 45 H 4.427670 8.699783 12.636814 6.990909 8.064009 46 H 4.900799 7.421494 10.094467 3.914625 6.097298 47 H 6.778663 10.862129 14.497749 8.467747 9.786879 48 H 7.115442 9.888848 12.361818 6.193064 8.263488 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042055 2.254249 0.000000 9 N 7.613453 10.939107 13.026995 0.000000 10 C 3.209961 2.970121 4.411985 10.365804 0.000000 11 C 2.487135 4.469428 5.834296 10.043274 1.555769 12 C 3.580992 2.426866 3.601457 10.440316 1.547695 13 C 4.646233 3.295223 4.151511 11.791656 1.531796 14 C 2.990747 5.401145 6.896875 10.057739 2.546042 15 C 1.295568 4.944877 6.472712 8.867891 2.533827 16 C 5.512202 4.080326 4.239034 12.903985 2.561977 17 C 5.450278 3.625339 4.532031 12.157362 2.550762 18 C 1.380407 6.091754 7.842406 6.862884 4.402046 19 C 6.838113 4.971751 4.699933 14.195375 3.854831 20 C 6.787462 4.593970 4.967228 13.508903 3.841881 21 C 6.092441 2.198801 1.321991 12.494273 3.526312 22 C 2.315317 6.488881 7.938759 7.763513 4.758433 23 C 7.360699 5.161065 5.025316 14.443273 4.321192 24 C 2.459639 6.863791 8.777004 5.388012 5.521760 25 C 6.526649 1.322102 1.355286 12.089929 4.072603 26 C 3.738949 8.063277 9.888776 4.831451 6.811542 27 C 2.839510 6.681075 8.776500 4.833391 5.579568 28 C 4.876648 8.952113 10.866440 3.508777 7.915596 29 C 4.223788 7.725745 9.861652 3.509797 6.879815 30 C 5.069494 8.800594 10.853476 2.596070 7.944407 31 C 6.473673 9.958394 12.036861 1.157859 9.274098 32 H 3.328335 4.935345 5.914343 10.939699 2.141180 33 H 3.021845 2.719781 4.205536 9.465205 2.158578 34 H 3.983140 3.302077 3.914871 11.045157 2.200462 35 H 2.745705 5.332782 7.092717 9.261818 2.808159 36 H 4.029914 5.488407 6.788951 11.017048 2.767010 37 H 3.216630 6.408051 7.849738 10.085637 3.494076 38 H 3.793322 2.056057 4.155117 9.725322 1.936519 39 H 5.212224 3.584644 4.916249 11.443650 2.722620 40 H 7.580826 5.773849 5.178967 15.045202 4.715652 41 H 7.524697 5.210718 5.614655 13.910563 4.717539 42 H 6.390471 3.226154 2.154151 13.049790 3.916048 43 H 3.357917 7.318878 8.665006 7.727039 5.768937 44 H 7.261532 2.101834 2.150317 12.339706 4.910939 45 H 4.091763 8.458435 10.125658 5.636078 7.098660 46 H 2.465319 5.913188 8.071507 5.653778 4.793283 47 H 5.842037 9.910724 11.762684 3.486957 8.898068 48 H 4.859234 7.871077 10.070525 3.488245 7.212904 11 12 13 14 15 11 C 0.000000 12 C 2.543499 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885019 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851146 4.491653 17 C 3.545274 3.662699 1.395439 3.581501 4.887162 18 C 3.670316 4.413624 5.877774 4.268773 2.216169 19 C 4.441951 4.372847 2.449437 4.864493 5.826597 20 C 4.719822 4.818159 2.436562 4.643409 6.142646 21 C 4.797960 2.528503 3.431335 6.004337 5.389244 22 C 3.914220 4.497985 6.158668 4.777191 2.434920 23 C 5.055960 5.075970 2.789397 5.168418 6.510606 24 C 4.938172 5.557730 7.015989 5.309537 3.584436 25 C 5.598196 3.472857 4.011137 6.515064 6.178057 26 C 6.158346 6.705462 8.314001 6.566644 4.720263 27 C 5.220266 5.804025 7.018251 5.359212 4.124494 28 C 7.352373 7.842395 9.418106 7.639640 5.970765 29 C 6.583372 7.084597 8.291864 6.625602 5.510189 30 C 7.534128 8.006976 9.407909 7.664518 6.299916 31 C 8.917969 9.344170 10.716213 8.976331 7.720202 32 H 1.095212 2.810894 2.639338 2.160474 2.117562 33 H 2.858853 1.092818 3.454752 4.184316 2.638495 34 H 2.721001 1.089966 2.898345 4.204257 3.024624 35 H 2.159029 4.166127 3.517020 1.090422 2.733229 36 H 2.170126 4.240025 2.695090 1.092390 3.442963 37 H 2.162588 4.697372 4.012196 1.092042 2.723507 38 H 3.226433 2.446555 2.690519 3.761483 3.748621 39 H 3.728864 3.918109 2.132587 3.568123 4.905856 40 H 5.161323 5.044253 3.425975 5.658821 6.477102 41 H 5.600206 5.738215 3.423518 5.337438 6.997304 42 H 4.941256 2.861602 3.750807 6.231782 5.522232 43 H 4.949314 5.355866 7.154969 5.826323 3.494613 44 H 6.457980 4.455882 4.798661 7.242045 7.036865 45 H 6.334387 6.879563 8.581737 6.861437 4.839879 46 H 4.573015 5.191686 6.164955 4.615564 3.722034 47 H 8.290730 8.752531 10.406927 8.609121 6.866843 48 H 7.054405 7.519938 8.542381 6.965676 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190194 6.857555 4.126815 4.810257 22 C 6.645748 7.245285 1.368252 8.000829 8.518341 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905298 7.744994 1.475048 9.253359 9.116282 25 C 4.530512 4.160762 7.376251 5.128551 4.793554 26 C 9.120739 9.105982 2.508358 10.482701 10.472968 27 C 8.091292 7.513272 2.483404 9.388915 8.886503 28 C 10.315656 10.099423 3.779040 11.669333 11.478153 29 C 9.414254 8.684319 3.762842 10.693703 10.045166 30 C 10.446896 9.911030 4.266837 11.764974 11.284589 31 C 11.800684 11.136588 5.705032 13.103468 12.499015 32 H 2.764787 3.838767 4.315547 3.982446 4.802744 33 H 4.122619 4.471437 3.646376 5.449180 5.723260 34 H 2.942624 4.212125 4.664321 4.231382 5.212362 35 H 4.562693 3.779975 4.065107 5.580965 4.942172 36 H 3.396578 2.952237 5.333824 4.171895 3.800950 37 H 4.583019 4.585394 4.292721 5.540186 5.537585 38 H 3.965328 2.860465 4.912206 5.016829 4.174283 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153704 3.871879 8.651154 1.082637 3.412786 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330067 4.696287 7.080684 3.993456 5.207724 43 H 7.560502 8.280090 2.212981 8.906812 9.541348 44 H 5.404990 4.680732 8.118805 5.875277 5.197064 45 H 9.245226 9.498290 2.735604 10.610028 10.839690 46 H 7.320688 6.546639 2.670843 8.573769 7.909261 47 H 11.252724 11.133504 4.656008 12.615138 12.510778 48 H 9.752967 8.767686 4.633069 10.977079 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758951 8.821417 0.000000 24 C 7.918201 2.537393 9.766432 0.000000 25 C 2.090236 7.695726 5.221103 8.150170 0.000000 26 C 9.003338 3.025039 11.070238 1.401045 9.316730 27 C 8.078535 3.766071 9.710869 1.400616 7.961468 28 C 10.076474 4.406673 12.172458 2.421670 10.187071 29 C 9.256989 4.947780 10.945535 2.421381 8.959758 30 C 10.190516 5.204644 12.115773 2.791943 10.024377 31 C 11.451294 6.618713 13.392891 4.230154 11.141207 32 H 4.771638 4.231914 4.832352 5.696926 5.925470 33 H 3.247462 3.810836 6.103123 4.673950 3.887819 34 H 2.644020 4.430028 5.190939 5.952990 4.134143 35 H 6.319823 4.864803 5.706914 4.855065 6.508485 36 H 5.987930 5.799202 4.310925 6.371335 6.459725 37 H 6.876796 4.681361 5.933979 5.332542 7.535321 38 H 3.771936 5.618775 5.064294 5.613400 3.253629 39 H 4.686745 7.215981 3.373129 7.353769 4.248621 40 H 4.576610 8.516306 2.162656 9.981151 5.824606 41 H 5.648966 9.387092 2.140922 9.782587 5.311080 42 H 1.081176 6.848195 4.882671 8.255946 3.151150 43 H 7.545285 1.079838 9.791166 2.941993 8.480739 44 H 3.134362 8.546875 5.754868 8.764121 1.080414 45 H 9.151773 2.730057 11.315510 2.161485 9.687359 46 H 7.431117 4.028044 8.798796 2.145880 7.197757 47 H 10.952628 5.071804 13.167736 3.406368 11.125353 48 H 9.584015 5.889876 11.097350 3.406282 9.060804 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455918 1.438211 32 H 6.806698 6.148993 8.075955 7.527910 8.390403 33 H 5.777833 4.945316 6.873899 6.188528 7.049691 34 H 6.985786 6.416460 8.216152 7.736820 8.546312 35 H 6.174879 4.652219 7.114083 5.834954 6.967792 36 H 7.647695 6.341412 8.703455 7.575832 8.671497 37 H 6.463132 5.534491 7.556039 6.774842 7.691237 38 H 6.953318 5.251463 7.813094 6.339493 7.545537 39 H 8.744639 6.942995 9.630146 8.022091 9.308765 40 H 11.152236 10.223566 12.387278 11.555179 12.571273 41 H 11.163651 9.422913 12.095396 10.502769 11.794638 42 H 9.271264 8.578369 10.424428 9.811841 10.669271 43 H 2.918961 4.303481 4.249728 5.302152 5.278855 44 H 9.937173 8.431337 10.706459 9.320230 10.423613 45 H 1.084642 3.403609 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374498 3.334602 0.000000 34 H 9.924469 2.566973 1.782948 0.000000 35 H 8.216369 3.061722 4.256658 4.694775 0.000000 36 H 9.955456 2.505356 4.743355 4.526531 1.777876 37 H 9.003837 2.489526 4.906076 4.832806 1.774883 38 H 8.724904 4.038434 2.560078 3.504352 3.444082 39 H 10.465611 4.291168 4.512847 4.671387 3.443201 40 H 13.936255 4.519374 6.127594 4.697641 6.468649 41 H 12.945125 5.776030 6.578455 6.220296 5.492458 42 H 11.976974 4.679781 3.639201 2.536350 6.705831 43 H 6.621323 5.168721 4.626647 5.191918 5.927359 44 H 11.451966 6.865450 4.777051 5.185850 7.122944 45 H 4.587883 6.828330 5.988050 6.993167 6.630772 46 H 4.602633 5.585735 4.437611 5.914226 3.811017 47 H 2.673017 8.952832 7.771431 9.058216 8.129085 48 H 2.673021 8.063411 6.671821 8.275702 6.063621 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797246 0.000000 39 H 3.077612 4.621770 2.399862 0.000000 40 H 4.995310 6.212456 5.991673 4.955479 0.000000 41 H 4.453611 6.224425 4.735080 2.503623 4.296627 42 H 6.210653 6.993530 4.582500 5.349894 4.205973 43 H 6.844185 5.659175 6.596743 8.270934 9.355821 44 H 7.145232 8.296226 3.771419 4.611087 6.599761 45 H 7.949016 6.662801 7.476516 9.249038 11.191683 46 H 5.522698 4.943196 4.327168 5.919778 9.460098 47 H 9.684743 8.462121 8.848624 10.690283 13.295989 48 H 7.829924 7.198240 6.429600 8.000161 11.895195 41 42 43 44 45 41 H 0.000000 42 H 6.132311 0.000000 43 H 10.429070 7.498156 0.000000 44 H 5.515675 4.167306 9.335158 0.000000 45 H 11.601651 9.297588 2.271432 10.387096 0.000000 46 H 8.400221 7.998427 4.771067 7.636339 4.294261 47 H 13.148887 11.253806 4.707476 11.655063 2.462725 48 H 10.447391 10.229819 6.321815 9.306370 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468703102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000305 -0.000002940 -0.000001832 2 9 0.000000222 -0.000002410 -0.000000581 3 9 -0.000000232 0.000001211 -0.000000354 4 8 -0.000000073 0.000001225 0.000000472 5 7 0.000000161 -0.000001140 0.000003124 6 7 -0.000000017 -0.000000212 -0.000001284 7 7 -0.000000340 0.000000317 0.000003751 8 7 0.000000089 -0.000000919 0.000004842 9 7 -0.000000310 0.000002714 0.000000123 10 6 -0.000000025 -0.000000137 0.000000230 11 6 0.000000105 -0.000000354 -0.000001691 12 6 0.000000056 -0.000001388 0.000001340 13 6 -0.000000198 0.000000299 -0.000000086 14 6 0.000000031 0.000001122 -0.000002767 15 6 0.000000365 -0.000001249 -0.000001713 16 6 0.000000210 -0.000000873 -0.000000294 17 6 -0.000000183 0.000001875 0.000000155 18 6 0.000000170 -0.000001057 -0.000001259 19 6 -0.000000055 -0.000000633 -0.000000602 20 6 -0.000000260 0.000002246 0.000000064 21 6 -0.000000115 -0.000002316 0.000003143 22 6 0.000000417 -0.000002941 -0.000001561 23 6 0.000000167 0.000000990 -0.000000050 24 6 0.000000087 -0.000000281 -0.000001037 25 6 -0.000000603 0.000000111 0.000004578 26 6 0.000000260 -0.000001116 -0.000001236 27 6 -0.000000098 0.000001375 -0.000000616 28 6 0.000000072 -0.000000349 -0.000001029 29 6 -0.000000176 0.000002049 -0.000000162 30 6 -0.000000111 0.000001214 -0.000000389 31 6 -0.000000164 0.000002156 -0.000000141 32 1 0.000000232 -0.000001475 -0.000002148 33 1 0.000000002 -0.000001371 0.000001561 34 1 0.000000177 -0.000002534 0.000000816 35 1 0.000000008 0.000002006 -0.000002448 36 1 0.000000068 0.000001497 -0.000002867 37 1 0.000000220 0.000000714 -0.000004082 38 1 -0.000000204 0.000001577 0.000001715 39 1 -0.000000293 0.000002881 0.000000459 40 1 0.000000235 -0.000001618 -0.000000645 41 1 -0.000000320 0.000003457 0.000000296 42 1 0.000000082 -0.000003103 0.000002977 43 1 0.000000483 -0.000003649 -0.000001650 44 1 -0.000000482 0.000001045 0.000005812 45 1 0.000000318 -0.000002362 -0.000001698 46 1 -0.000000110 0.000001938 -0.000000308 47 1 0.000000176 -0.000000957 -0.000001127 48 1 -0.000000350 0.000003365 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000059 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 1.82D-12 DEPred=-2.29D-11 R=-7.95D-02 Trust test=-7.95D-02 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00099 0.00280 0.00419 0.00481 0.00560 Eigenvalues --- 0.00897 0.00902 0.01244 0.01392 0.01500 Eigenvalues --- 0.01570 0.01819 0.01901 0.02067 0.02099 Eigenvalues --- 0.02147 0.02152 0.02166 0.02185 0.02191 Eigenvalues --- 0.02199 0.02202 0.02212 0.02215 0.02236 Eigenvalues --- 0.02256 0.02272 0.02281 0.02296 0.02373 Eigenvalues --- 0.02467 0.02485 0.02508 0.02786 0.04022 Eigenvalues --- 0.04825 0.04969 0.05217 0.05494 0.05624 Eigenvalues --- 0.05647 0.05730 0.05980 0.06616 0.07063 Eigenvalues --- 0.07752 0.08166 0.08385 0.09273 0.12457 Eigenvalues --- 0.14700 0.14787 0.15879 0.15959 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16030 0.16089 0.16173 0.16469 0.17106 Eigenvalues --- 0.17493 0.19397 0.20425 0.21325 0.22032 Eigenvalues --- 0.22461 0.22742 0.23483 0.23978 0.24019 Eigenvalues --- 0.24229 0.24521 0.24908 0.24980 0.24993 Eigenvalues --- 0.25199 0.25621 0.25969 0.26517 0.27723 Eigenvalues --- 0.28149 0.28818 0.29471 0.30505 0.31517 Eigenvalues --- 0.32656 0.32698 0.33891 0.34069 0.34522 Eigenvalues --- 0.34567 0.34584 0.34617 0.34908 0.35164 Eigenvalues --- 0.35446 0.35479 0.35525 0.35592 0.35637 Eigenvalues --- 0.35683 0.35713 0.35907 0.36141 0.36276 Eigenvalues --- 0.37049 0.39819 0.40310 0.42074 0.42684 Eigenvalues --- 0.43031 0.43283 0.44480 0.45849 0.46309 Eigenvalues --- 0.46676 0.46878 0.47264 0.47482 0.47631 Eigenvalues --- 0.48050 0.49407 0.49845 0.50514 0.52622 Eigenvalues --- 0.53192 0.53523 0.54719 0.56826 0.60991 Eigenvalues --- 0.64600 0.66533 1.30249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.82212427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.86115666D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 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0.00000 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 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=-5.267034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560175 2.612001 2 9 0 -3.552206 -0.911005 1.745674 3 9 0 -6.943084 -0.983040 -1.477777 4 8 0 -0.785013 0.298105 -1.230249 5 7 0 -2.192962 2.003647 0.778990 6 7 0 1.566525 -1.041458 0.239810 7 7 0 -1.985855 2.739935 -0.332075 8 7 0 -3.815906 3.469133 0.763746 9 7 0 8.688760 0.796642 -1.724835 10 6 0 -1.505400 -0.183555 -0.122299 11 6 0 -0.869001 -1.543440 0.285287 12 6 0 -1.378998 0.831673 1.039035 13 6 0 -2.976903 -0.398792 -0.489385 14 6 0 -0.780952 -2.493056 -0.912047 15 6 0 0.495674 -1.356676 0.897391 16 6 0 -3.934028 -0.757200 0.457720 17 6 0 -3.423588 -0.245678 -1.802503 18 6 0 2.664841 -0.936514 1.069396 19 6 0 -5.270651 -0.959308 0.161983 20 6 0 -4.756610 -0.439935 -2.153051 21 6 0 -3.293444 2.441155 1.410241 22 6 0 2.410085 -1.179638 2.391555 23 6 0 -5.655605 -0.793379 -1.159901 24 6 0 3.969114 -0.574429 0.483281 25 6 0 -2.982682 3.607691 -0.296131 26 6 0 5.153930 -0.668118 1.225143 27 6 0 4.027177 -0.126989 -0.842673 28 6 0 6.370075 -0.314360 0.662818 29 6 0 5.239191 0.227749 -1.415799 30 6 0 6.414203 0.136034 -0.662026 31 6 0 7.674181 0.502002 -1.251070 32 1 0 -1.523729 -1.975477 1.049594 33 1 0 -0.333102 1.138585 1.117509 34 1 0 -1.706372 0.406867 1.987924 35 1 0 -0.117206 -2.072698 -1.668196 36 1 0 -1.769038 -2.648679 -1.351119 37 1 0 -0.384600 -3.459338 -0.593050 38 1 0 -1.019290 1.235580 -1.346988 39 1 0 -2.698145 0.024306 -2.560908 40 1 0 -5.980150 -1.232927 0.932598 41 1 0 -5.100886 -0.322054 -3.173278 42 1 0 -3.660504 1.989073 2.321192 43 1 0 3.088547 -1.148554 3.231062 44 1 0 -3.105025 4.364405 -1.057518 45 1 0 5.132292 -1.031906 2.246730 46 1 0 3.108874 -0.059807 -1.414074 47 1 0 7.285558 -0.389937 1.238597 48 1 0 5.282054 0.576357 -2.441550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536167 4.239743 6.294795 0.000000 5 N 4.972959 3.358157 6.047889 2.988015 0.000000 6 N 2.561387 5.337233 8.681415 3.079810 4.867969 7 N 5.886542 4.483287 6.304546 2.865532 1.348880 8 N 7.040648 4.496590 5.884344 4.818479 2.186739 9 N 9.346851 12.837513 15.734766 9.499765 11.231112 10 C 3.803269 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349561 2.386460 3.818173 12 C 3.568469 2.873865 6.370760 2.405652 1.450408 13 C 4.986785 2.364069 4.129026 2.416387 2.827553 14 C 3.954421 4.152857 6.369621 2.809244 5.007367 15 C 1.745486 4.159753 7.817682 2.984177 4.305178 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216647 3.612307 3.610541 2.754134 3.638408 18 C 2.535674 6.253773 9.939943 4.325984 5.685695 19 C 6.529115 2.337405 2.342309 4.862134 4.316477 20 C 7.368812 4.107621 2.351941 4.143652 4.597853 21 C 5.815156 3.378823 5.778030 4.225764 1.341996 22 C 1.715946 6.003186 10.123841 5.050726 5.824234 23 C 7.474328 3.588939 1.339634 4.991889 4.855157 24 C 3.982022 7.633949 11.094538 5.128277 6.686187 25 C 7.007697 4.991185 6.177044 4.081137 2.086264 26 C 4.701166 8.725065 12.399303 6.498737 7.830338 27 C 4.971838 8.047439 11.021924 4.846451 6.771966 28 C 6.076208 9.999011 13.500722 7.426580 8.871992 29 C 6.289646 9.411712 12.242453 6.027471 7.950333 30 C 6.757451 10.306436 13.428883 7.223424 8.924561 31 C 8.191464 11.705077 14.694257 8.461677 10.185116 32 H 2.791063 2.394232 6.061513 3.303417 4.044073 33 H 3.270025 3.867562 7.411387 2.534284 2.078944 34 H 3.209302 2.280915 6.431647 3.349234 2.061067 35 H 4.397423 4.980288 6.914928 2.501694 5.187878 36 H 4.821206 3.973579 5.437017 3.109092 5.134318 37 H 3.894841 4.690135 7.066011 3.832066 5.915816 38 H 5.159977 4.537405 6.326983 0.973331 2.547001 39 H 6.416329 4.488972 4.495267 2.346422 3.915089 40 H 6.945641 2.580627 2.607603 5.831930 4.984155 41 H 8.321793 5.190506 2.589462 4.773544 5.430040 42 H 5.669839 2.958615 5.834463 4.872428 2.128915 43 H 2.452486 6.808995 11.083059 6.082810 6.621432 44 H 7.964823 5.990643 6.595641 4.684771 3.126947 45 H 4.427670 8.699780 12.636813 6.990908 8.064005 46 H 4.900799 7.421492 10.094468 3.914620 6.097281 47 H 6.778662 10.862126 14.497749 8.467745 9.786870 48 H 7.115442 9.888844 12.361820 6.193059 8.263468 6 7 8 9 10 6 N 0.000000 7 N 5.219712 0.000000 8 N 7.042052 2.254249 0.000000 9 N 7.613453 10.939085 13.026968 0.000000 10 C 3.209960 2.970124 4.411988 10.365800 0.000000 11 C 2.487135 4.469430 5.834300 10.043275 1.555769 12 C 3.580990 2.426866 3.601457 10.440305 1.547696 13 C 4.646233 3.295229 4.151518 11.791654 1.531797 14 C 2.990746 5.401144 6.896878 10.057743 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512202 4.080332 4.239044 12.903982 2.561977 17 C 5.450278 3.625344 4.532038 12.157361 2.550762 18 C 1.380407 6.091746 7.842399 6.862883 4.402044 19 C 6.838113 4.971758 4.699945 14.195373 3.854832 20 C 6.787463 4.593976 4.967237 13.508903 3.841881 21 C 6.092438 2.198801 1.321991 12.494252 3.526313 22 C 2.315317 6.488875 7.938752 7.763512 4.758431 23 C 7.360699 5.161072 5.025327 14.443273 4.321192 24 C 2.459640 6.863780 8.776992 5.388012 5.521758 25 C 6.526645 1.322102 1.355286 12.089903 4.072606 26 C 3.738949 8.063267 9.888765 4.831451 6.811540 27 C 2.839512 6.681057 8.776481 4.833390 5.579565 28 C 4.876648 8.952100 10.866425 3.508777 7.915594 29 C 4.223789 7.725725 9.861630 3.509797 6.879812 30 C 5.069494 8.800576 10.853455 2.596070 7.944404 31 C 6.473674 9.958373 12.036837 1.157859 9.274094 32 H 3.328335 4.935350 5.914351 10.939701 2.141181 33 H 3.021841 2.719781 4.205535 9.465191 2.158578 34 H 3.983141 3.302077 3.914871 11.045148 2.200462 35 H 2.745704 5.332777 7.092715 9.261823 2.808156 36 H 4.029913 5.488409 6.788958 11.017053 2.767010 37 H 3.216627 6.408051 7.849743 10.085642 3.494075 38 H 3.793319 2.056060 4.155119 9.725311 1.936520 39 H 5.212224 3.584648 4.916253 11.443650 2.722620 40 H 7.580826 5.773857 5.178979 15.045199 4.715652 41 H 7.524698 5.210723 5.614662 13.910565 4.717539 42 H 6.390469 3.226154 2.154151 13.049772 3.916048 43 H 3.357917 7.318870 8.664996 7.727036 5.768935 44 H 7.261528 2.101835 2.150317 12.339676 4.910944 45 H 4.091761 8.458430 10.125652 5.636079 7.098658 46 H 2.465322 5.913167 8.071486 5.653778 4.793279 47 H 5.842037 9.910712 11.762670 3.486957 8.898066 48 H 4.859236 7.871052 10.070499 3.488245 7.212900 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063787 0.000000 15 C 1.507279 2.885019 3.859985 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851149 4.491653 17 C 3.545274 3.662700 1.395439 3.581500 4.887163 18 C 3.670316 4.413620 5.877773 4.268774 2.216169 19 C 4.441952 4.372847 2.449436 4.864497 5.826597 20 C 4.719822 4.818159 2.436562 4.643410 6.142646 21 C 4.797962 2.528503 3.431338 6.004339 5.389245 22 C 3.914220 4.497981 6.158666 4.777193 2.434920 23 C 5.055960 5.075970 2.789396 5.168421 6.510606 24 C 4.938172 5.557723 7.015987 5.309538 3.584436 25 C 5.598200 3.472858 4.011145 6.515066 6.178058 26 C 6.158345 6.705457 8.314000 6.566644 4.720263 27 C 5.220267 5.804015 7.018250 5.359215 4.124496 28 C 7.352373 7.842389 9.418105 7.639640 5.970765 29 C 6.583374 7.084586 8.291863 6.625606 5.510190 30 C 7.534129 8.006966 9.407907 7.664521 6.299916 31 C 8.917970 9.344160 10.716212 8.976335 7.720203 32 H 1.095212 2.810898 2.639338 2.160474 2.117563 33 H 2.858852 1.092818 3.454753 4.184314 2.638494 34 H 2.721004 1.089966 2.898344 4.204260 3.024626 35 H 2.159029 4.166124 3.517019 1.090422 2.733230 36 H 2.170126 4.240026 2.695091 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446556 2.690521 3.761477 3.748619 39 H 3.728863 3.918109 2.132587 3.568120 4.905856 40 H 5.161324 5.044254 3.425975 5.658825 6.477102 41 H 5.600206 5.738215 3.423518 5.337438 6.997305 42 H 4.941259 2.861603 3.750807 6.231785 5.522234 43 H 4.949314 5.355861 7.154967 5.826325 3.494614 44 H 6.457984 4.455883 4.798670 7.242047 7.036865 45 H 6.334385 6.879560 8.581736 6.861434 4.839877 46 H 4.573017 5.191674 6.164953 4.615569 3.722036 47 H 8.290730 8.752525 10.406926 8.609121 6.866843 48 H 7.054407 7.519925 8.542379 6.965682 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767128 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398105 4.190195 6.857549 4.126820 4.810258 22 C 6.645746 7.245284 1.368252 8.000827 8.518340 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905296 7.744993 1.475048 9.253357 9.116282 25 C 4.530521 4.160769 7.376244 5.128562 4.793563 26 C 9.120738 9.105982 2.508358 10.482700 10.472968 27 C 8.091290 7.513272 2.483405 9.388914 8.886503 28 C 10.315654 10.099423 3.779040 11.669332 11.478153 29 C 9.414252 8.684319 3.762842 10.693703 10.045167 30 C 10.446894 9.911030 4.266837 11.764973 11.284589 31 C 11.800681 11.136587 5.705032 13.103466 12.499015 32 H 2.764788 3.838766 4.315548 3.982446 4.802743 33 H 4.122619 4.471438 3.646369 5.449181 5.723261 34 H 2.942623 4.212123 4.664319 4.231380 5.212360 35 H 4.562695 3.779974 4.065108 5.580967 4.942172 36 H 3.396583 2.952236 5.333824 4.171900 3.800951 37 H 4.583024 4.585394 4.292721 5.540192 5.537587 38 H 3.965330 2.860466 4.912201 5.016831 4.174284 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651152 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330069 4.696286 7.080680 3.993458 5.207723 43 H 7.560499 8.280088 2.212981 8.906810 9.541347 44 H 5.405001 4.680742 8.118796 5.875290 5.197077 45 H 9.245224 9.498290 2.735604 10.610026 10.839690 46 H 7.320686 6.546639 2.670844 8.573769 7.909262 47 H 11.252723 11.133504 4.656008 12.615137 12.510779 48 H 9.752965 8.767686 4.633069 10.977078 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758954 8.821416 0.000000 24 C 7.918191 2.537392 9.766432 0.000000 25 C 2.090236 7.695720 5.221113 8.150158 0.000000 26 C 9.003331 3.025038 11.070238 1.401045 9.316720 27 C 8.078520 3.766070 9.710869 1.400617 7.961449 28 C 10.076463 4.406672 12.172458 2.421670 10.187056 29 C 9.256972 4.947779 10.945536 2.421381 8.959735 30 C 10.190500 5.204643 12.115773 2.791943 10.024357 31 C 11.451275 6.618711 13.392891 4.230154 11.141182 32 H 4.771645 4.231916 4.832351 5.696927 5.925477 33 H 3.247462 3.810829 6.103123 4.673941 3.887819 34 H 2.644020 4.430027 5.190937 5.952986 4.134144 35 H 6.319821 4.864805 5.706915 4.855067 6.508481 36 H 5.987933 5.799203 4.310929 6.371336 6.459729 37 H 6.876800 4.681363 5.933983 5.332543 7.535323 38 H 3.771936 5.618771 5.064296 5.613394 3.253631 39 H 4.686744 7.215981 3.373129 7.353768 4.248626 40 H 4.576615 8.516304 2.162656 9.981150 5.824617 41 H 5.648966 9.387092 2.140922 9.782588 5.311088 42 H 1.081176 6.848191 4.882671 8.255939 3.151150 43 H 7.545278 1.079838 9.791164 2.941992 8.480730 44 H 3.134362 8.546867 5.754882 8.764107 1.080414 45 H 9.151770 2.730057 11.315509 2.161485 9.687352 46 H 7.431100 4.028044 8.798797 2.145881 7.197735 47 H 10.952618 5.071803 13.167735 3.406368 11.125339 48 H 9.583994 5.889875 11.097350 3.406282 9.060776 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148995 8.075955 7.527912 8.390405 33 H 5.777826 4.945303 6.873891 6.188515 7.049679 34 H 6.985784 6.416453 8.216147 7.736812 8.546305 35 H 6.174879 4.652223 7.114084 5.834959 6.967796 36 H 7.647695 6.341415 8.703456 7.575836 8.671500 37 H 6.463130 5.534495 7.556039 6.774847 7.691240 38 H 6.953313 5.251453 7.813088 6.339482 7.545528 39 H 8.744639 6.942995 9.630146 8.022092 9.308766 40 H 11.152234 10.223564 12.387275 11.555178 12.571271 41 H 11.163652 9.422914 12.095398 10.502771 11.794639 42 H 9.271258 8.578356 10.424419 9.811825 10.669258 43 H 2.918961 4.303479 4.249727 5.302149 5.278852 44 H 9.937160 8.431315 10.706442 9.320205 10.423590 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374485 3.334604 0.000000 34 H 9.924461 2.566980 1.782948 0.000000 35 H 8.216373 3.061722 4.256654 4.694775 0.000000 36 H 9.955460 2.505355 4.743354 4.526533 1.777876 37 H 9.003841 2.489527 4.906074 4.832811 1.774883 38 H 8.724894 4.038434 2.560080 3.504352 3.444072 39 H 10.465611 4.291166 4.512848 4.671386 3.443197 40 H 13.936252 4.519375 6.127594 4.697639 6.468652 41 H 12.945127 5.776029 6.578456 6.220294 5.492458 42 H 11.976958 4.679789 3.639201 2.536350 6.705830 43 H 6.621320 5.168723 4.626639 5.191915 5.927362 44 H 11.451939 6.865458 4.777051 5.185851 7.122940 45 H 4.587884 6.828329 5.988046 6.993167 6.630770 46 H 4.602633 5.585738 4.437596 5.914218 3.811024 47 H 2.673017 8.952832 7.771424 9.058212 8.129086 48 H 2.673021 8.063413 6.671805 8.275692 6.063628 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955959 4.797240 0.000000 39 H 3.077609 4.621767 2.399863 0.000000 40 H 4.995316 6.212462 5.991675 4.955479 0.000000 41 H 4.453612 6.224426 4.735081 2.503623 4.296627 42 H 6.210657 6.993536 4.582500 5.349892 4.205976 43 H 6.844187 5.659179 6.596739 8.270932 9.355817 44 H 7.145237 8.296228 3.771422 4.611095 6.599774 45 H 7.949014 6.662797 7.476514 9.249038 11.191680 46 H 5.522703 4.943203 4.327155 5.919778 9.460097 47 H 9.684743 8.462120 8.848619 10.690283 13.295987 48 H 7.829930 7.198247 6.429587 8.000162 11.895193 41 42 43 44 45 41 H 0.000000 42 H 6.132309 0.000000 43 H 10.429069 7.498150 0.000000 44 H 5.515687 4.167306 9.335147 0.000000 45 H 11.601651 9.297586 2.271433 10.387088 0.000000 46 H 8.400223 7.998412 4.771066 7.636316 4.294261 47 H 13.148888 11.253798 4.707475 11.655047 2.462725 48 H 10.447393 10.229801 6.321812 9.306339 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893467 0.0618532 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468593060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3044 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3487 3282. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003205 -0.000001855 2 9 0.000000277 -0.000002419 -0.000000632 3 9 -0.000000138 0.000001226 -0.000000326 4 8 -0.000000164 0.000001590 0.000000595 5 7 -0.000000158 -0.000001209 0.000002740 6 7 0.000000003 -0.000000192 -0.000001403 7 7 -0.000000040 0.000000275 0.000003564 8 7 -0.000000296 -0.000001485 0.000004618 9 7 -0.000000251 0.000002669 0.000000093 10 6 -0.000000052 0.000000018 0.000000098 11 6 0.000000205 -0.000000468 -0.000001602 12 6 0.000000025 -0.000001420 0.000001173 13 6 -0.000000074 0.000000378 0.000000048 14 6 0.000000053 0.000001024 -0.000002846 15 6 0.000000140 -0.000000959 -0.000001570 16 6 0.000000188 -0.000000851 -0.000000350 17 6 -0.000000217 0.000001944 0.000000187 18 6 0.000000272 -0.000001185 -0.000001180 19 6 0.000000039 -0.000000636 -0.000000510 20 6 -0.000000202 0.000002227 0.000000103 21 6 -0.000000001 -0.000001774 0.000003544 22 6 0.000000268 -0.000002673 -0.000001561 23 6 -0.000000009 0.000000938 -0.000000144 24 6 0.000000059 -0.000000290 -0.000001040 25 6 -0.000000325 0.000000083 0.000004998 26 6 0.000000258 -0.000001070 -0.000001224 27 6 -0.000000078 0.000001310 -0.000000541 28 6 0.000000119 -0.000000252 -0.000001098 29 6 -0.000000078 0.000002067 -0.000000166 30 6 -0.000000076 0.000001246 -0.000000394 31 6 -0.000000279 0.000002107 -0.000000090 32 1 0.000000278 -0.000001438 -0.000002116 33 1 0.000000028 -0.000001388 0.000001517 34 1 0.000000195 -0.000002578 0.000000791 35 1 -0.000000039 0.000001974 -0.000002378 36 1 0.000000046 0.000001474 -0.000002906 37 1 0.000000200 0.000000650 -0.000004043 38 1 -0.000000226 0.000001556 0.000001746 39 1 -0.000000308 0.000002887 0.000000449 40 1 0.000000207 -0.000001626 -0.000000703 41 1 -0.000000335 0.000003443 0.000000302 42 1 0.000000096 -0.000003129 0.000002957 43 1 0.000000443 -0.000003716 -0.000001651 44 1 -0.000000455 0.000000976 0.000005771 45 1 0.000000308 -0.000002331 -0.000001701 46 1 -0.000000189 0.000001896 -0.000000319 47 1 0.000000131 -0.000000950 -0.000001172 48 1 -0.000000326 0.000003288 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000076 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 26 DE= 1.14D-11 DEPred=-5.27D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00084 0.00285 0.00365 0.00472 0.00563 Eigenvalues --- 0.00904 0.00931 0.01267 0.01382 0.01502 Eigenvalues --- 0.01571 0.01824 0.01899 0.02075 0.02102 Eigenvalues --- 0.02147 0.02152 0.02169 0.02186 0.02198 Eigenvalues --- 0.02200 0.02204 0.02211 0.02217 0.02236 Eigenvalues --- 0.02256 0.02272 0.02281 0.02300 0.02410 Eigenvalues --- 0.02478 0.02506 0.02540 0.02790 0.04020 Eigenvalues --- 0.04879 0.05030 0.05165 0.05534 0.05632 Eigenvalues --- 0.05648 0.05729 0.05991 0.06710 0.07012 Eigenvalues --- 0.07706 0.08166 0.08385 0.09275 0.12481 Eigenvalues --- 0.14752 0.14806 0.15858 0.15969 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16031 0.16089 0.16155 0.16468 0.17105 Eigenvalues --- 0.17505 0.19378 0.20480 0.21349 0.22005 Eigenvalues --- 0.22468 0.22760 0.23471 0.23970 0.24042 Eigenvalues --- 0.24212 0.24518 0.24909 0.24949 0.24996 Eigenvalues --- 0.25202 0.25565 0.25971 0.26528 0.27748 Eigenvalues --- 0.28119 0.28779 0.29482 0.30436 0.31521 Eigenvalues --- 0.32565 0.32700 0.33922 0.34087 0.34507 Eigenvalues --- 0.34558 0.34584 0.34585 0.34931 0.35160 Eigenvalues --- 0.35450 0.35479 0.35527 0.35581 0.35625 Eigenvalues --- 0.35690 0.35715 0.35914 0.36137 0.36258 Eigenvalues --- 0.37081 0.39781 0.40322 0.42071 0.42666 Eigenvalues --- 0.43039 0.43359 0.44515 0.45855 0.46330 Eigenvalues --- 0.46689 0.46882 0.47279 0.47487 0.47624 Eigenvalues --- 0.48053 0.49465 0.49710 0.50435 0.52646 Eigenvalues --- 0.53081 0.53388 0.54696 0.56841 0.61001 Eigenvalues --- 0.64257 0.66201 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.56751875D-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: 0.02408 0.97592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A22 1.89974 0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 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3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 0.00000 -0.00197 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=-1.013119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560173 2.612001 2 9 0 -3.552208 -0.911007 1.745672 3 9 0 -6.943082 -0.983041 -1.477783 4 8 0 -0.785012 0.298110 -1.230246 5 7 0 -2.192966 2.003647 0.778994 6 7 0 1.566526 -1.041456 0.239810 7 7 0 -1.985861 2.739936 -0.332070 8 7 0 -3.815910 3.469132 0.763754 9 7 0 8.688762 0.796634 -1.724838 10 6 0 -1.505400 -0.183553 -0.122299 11 6 0 -0.869001 -1.543438 0.285287 12 6 0 -1.379000 0.831674 1.039037 13 6 0 -2.976903 -0.398791 -0.489386 14 6 0 -0.780951 -2.493053 -0.912049 15 6 0 0.495675 -1.356674 0.897391 16 6 0 -3.934028 -0.757201 0.457718 17 6 0 -3.423586 -0.245676 -1.802504 18 6 0 2.664841 -0.936513 1.069396 19 6 0 -5.270651 -0.959309 0.161979 20 6 0 -4.756608 -0.439934 -2.153054 21 6 0 -3.293447 2.441154 1.410248 22 6 0 2.410085 -1.179636 2.391555 23 6 0 -5.655603 -0.793380 -1.159905 24 6 0 3.969115 -0.574429 0.483280 25 6 0 -2.982688 3.607691 -0.296124 26 6 0 5.153930 -0.668107 1.225146 27 6 0 4.027180 -0.127002 -0.842677 28 6 0 6.370075 -0.314351 0.662821 29 6 0 5.239194 0.227734 -1.415804 30 6 0 6.414205 0.136029 -0.662028 31 6 0 7.674183 0.501995 -1.251073 32 1 0 -1.523729 -1.975476 1.049593 33 1 0 -0.333105 1.138586 1.117513 34 1 0 -1.706374 0.406866 1.987926 35 1 0 -0.117205 -2.072694 -1.668197 36 1 0 -1.769037 -2.648677 -1.351120 37 1 0 -0.384598 -3.459335 -0.593053 38 1 0 -1.019292 1.235584 -1.346985 39 1 0 -2.698143 0.024309 -2.560908 40 1 0 -5.980150 -1.232930 0.932593 41 1 0 -5.100883 -0.322053 -3.173281 42 1 0 -3.660505 1.989071 2.321199 43 1 0 3.088548 -1.148553 3.231062 44 1 0 -3.105032 4.364406 -1.057510 45 1 0 5.132290 -1.031885 2.246736 46 1 0 3.108878 -0.059827 -1.414081 47 1 0 7.285557 -0.389920 1.238602 48 1 0 5.282059 0.576332 -2.441558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.732998 4.679089 0.000000 4 O 4.536165 4.239743 6.294795 0.000000 5 N 4.972958 3.358156 6.047889 2.988016 0.000000 6 N 2.561387 5.337234 8.681415 3.079811 4.867972 7 N 5.886541 4.483284 6.304543 2.865532 1.348880 8 N 7.040646 4.496589 5.884348 4.818481 2.186739 9 N 9.346851 12.837516 15.734765 9.499766 11.231120 10 C 3.803269 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349561 2.386460 3.818173 12 C 3.568468 2.873864 6.370760 2.405652 1.450408 13 C 4.986785 2.364069 4.129026 2.416387 2.827552 14 C 3.954421 4.152856 6.369619 2.809245 5.007367 15 C 1.745486 4.159754 7.817682 2.984176 4.305179 16 C 5.219139 1.352134 3.584909 3.725481 3.279756 17 C 6.216646 3.612307 3.610541 2.754134 3.638408 18 C 2.535674 6.253774 9.939943 4.325984 5.685698 19 C 6.529116 2.337405 2.342309 4.862134 4.316476 20 C 7.368812 4.107621 2.351941 4.143652 4.597853 21 C 5.815154 3.378823 5.778034 4.225765 1.341996 22 C 1.715946 6.003187 10.123841 5.050725 5.824235 23 C 7.474328 3.588939 1.339634 4.991889 4.855157 24 C 3.982022 7.633951 11.094538 5.128277 6.686192 25 C 7.007695 4.991183 6.177044 4.081138 2.086264 26 C 4.701166 8.725066 12.399302 6.498735 7.830338 27 C 4.971839 8.047442 11.021924 4.846455 6.771978 28 C 6.076208 9.999013 13.500721 7.426579 8.871994 29 C 6.289647 9.411716 12.242453 6.027474 7.950346 30 C 6.757451 10.306438 13.428882 7.223425 8.924568 31 C 8.191465 11.705080 14.694257 8.461678 10.185124 32 H 2.791064 2.394232 6.061514 3.303417 4.044072 33 H 3.270024 3.867562 7.411388 2.534284 2.078944 34 H 3.209301 2.280915 6.431647 3.349234 2.061067 35 H 4.397424 4.980287 6.914925 2.501694 5.187878 36 H 4.821206 3.973577 5.437014 3.109094 5.134318 37 H 3.894842 4.690134 7.066010 3.832067 5.915816 38 H 5.159976 4.537405 6.326982 0.973331 2.547002 39 H 6.416328 4.488972 4.495267 2.346422 3.915090 40 H 6.945642 2.580627 2.607603 5.831930 4.984154 41 H 8.321793 5.190506 2.589462 4.773544 5.430041 42 H 5.669837 2.958616 5.834469 4.872430 2.128915 43 H 2.452486 6.808997 11.083059 6.082809 6.621433 44 H 7.964822 5.990640 6.595639 4.684773 3.126947 45 H 4.427670 8.699780 12.636813 6.990906 8.064000 46 H 4.900800 7.421496 10.094468 3.914626 6.097299 47 H 6.778662 10.862126 14.497748 8.467744 9.786868 48 H 7.115443 9.888849 12.361819 6.193064 8.263485 6 7 8 9 10 6 N 0.000000 7 N 5.219715 0.000000 8 N 7.042055 2.254249 0.000000 9 N 7.613453 10.939095 13.026978 0.000000 10 C 3.209961 2.970123 4.411989 10.365802 0.000000 11 C 2.487135 4.469429 5.834301 10.043275 1.555769 12 C 3.580992 2.426866 3.601457 10.440311 1.547696 13 C 4.646234 3.295227 4.151520 11.791655 1.531797 14 C 2.990745 5.401144 6.896879 10.057740 2.546041 15 C 1.295568 4.944877 6.472714 8.867892 2.533827 16 C 5.512203 4.080330 4.239045 12.903984 2.561977 17 C 5.450278 3.625342 4.532041 12.157361 2.550762 18 C 1.380407 6.091750 7.842401 6.862883 4.402045 19 C 6.838113 4.971755 4.699947 14.195374 3.854832 20 C 6.787462 4.593974 4.967241 13.508902 3.841881 21 C 6.092441 2.198801 1.321991 12.494261 3.526315 22 C 2.315317 6.488876 7.938752 7.763512 4.758431 23 C 7.360699 5.161070 5.025330 14.443272 4.321192 24 C 2.459640 6.863785 8.776996 5.388012 5.521759 25 C 6.526648 1.322102 1.355286 12.089914 4.072606 26 C 3.738950 8.063268 9.888764 4.831451 6.811540 27 C 2.839511 6.681071 8.776494 4.833390 5.579568 28 C 4.876649 8.952102 10.866426 3.508777 7.915594 29 C 4.223789 7.725739 9.861644 3.509797 6.879815 30 C 5.069494 8.800585 10.853463 2.596070 7.944406 31 C 6.473674 9.958383 12.036846 1.157859 9.274096 32 H 3.328335 4.935349 5.914351 10.939700 2.141181 33 H 3.021845 2.719782 4.205534 9.465198 2.158578 34 H 3.983142 3.302077 3.914870 11.045153 2.200462 35 H 2.745704 5.332777 7.092717 9.261820 2.808156 36 H 4.029912 5.488408 6.788959 11.017050 2.767010 37 H 3.216626 6.408051 7.849744 10.085637 3.494075 38 H 3.793321 2.056060 4.155121 9.725316 1.936519 39 H 5.212224 3.584647 4.916258 11.443649 2.722620 40 H 7.580826 5.773853 5.178980 15.045200 4.715652 41 H 7.524697 5.210721 5.614667 13.910563 4.717539 42 H 6.390471 3.226154 2.154151 13.049779 3.916050 43 H 3.357917 7.318871 8.664996 7.727037 5.768934 44 H 7.261531 2.101835 2.150317 12.339688 4.910944 45 H 4.091763 8.458425 10.125644 5.636079 7.098657 46 H 2.465320 5.913188 8.071506 5.653778 4.793284 47 H 5.842037 9.910711 11.762667 3.486957 8.898065 48 H 4.859235 7.871072 10.070519 3.488245 7.212904 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885019 3.859985 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851148 4.491653 17 C 3.545274 3.662700 1.395439 3.581499 4.887162 18 C 3.670317 4.413622 5.877773 4.268773 2.216169 19 C 4.441952 4.372847 2.449436 4.864495 5.826598 20 C 4.719821 4.818160 2.436562 4.643408 6.142646 21 C 4.797963 2.528503 3.431340 6.004340 5.389245 22 C 3.914220 4.497981 6.158667 4.777193 2.434920 23 C 5.055960 5.075970 2.789396 5.168419 6.510606 24 C 4.938172 5.557727 7.015988 5.309537 3.584436 25 C 5.598200 3.472858 4.011145 6.515066 6.178058 26 C 6.158346 6.705457 8.313999 6.566646 4.720263 27 C 5.220266 5.804024 7.018252 5.359210 4.124495 28 C 7.352374 7.842390 9.418105 7.639642 5.970765 29 C 6.583373 7.084595 8.291865 6.625601 5.510190 30 C 7.534129 8.006971 9.407908 7.664519 6.299916 31 C 8.917970 9.344165 10.716213 8.976332 7.720203 32 H 1.095212 2.810897 2.639338 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184315 2.638495 34 H 2.721004 1.089966 2.898344 4.204259 3.024626 35 H 2.159029 4.166125 3.517018 1.090422 2.733230 36 H 2.170126 4.240026 2.695091 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446556 2.690520 3.761477 3.748620 39 H 3.728863 3.918110 2.132587 3.568119 4.905855 40 H 5.161324 5.044254 3.425975 5.658824 6.477102 41 H 5.600205 5.738216 3.423518 5.337436 6.997304 42 H 4.941260 2.861603 3.750811 6.231786 5.522234 43 H 4.949314 5.355861 7.154967 5.826325 3.494614 44 H 6.457984 4.455883 4.798669 7.242048 7.036866 45 H 6.334387 6.879556 8.581735 6.861440 4.839879 46 H 4.573016 5.191687 6.164956 4.615560 3.722035 47 H 8.290731 8.752524 10.406925 8.609124 6.866843 48 H 7.054406 7.519937 8.542382 6.965674 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767127 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398107 4.190199 6.857551 4.126822 4.810263 22 C 6.645747 7.245283 1.368252 8.000828 8.518340 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905298 7.744993 1.475048 9.253358 9.116281 25 C 4.530520 4.160770 7.376247 5.128560 4.793563 26 C 9.120738 9.105981 2.508358 10.482700 10.472967 27 C 8.091292 7.513273 2.483405 9.388915 8.886503 28 C 10.315654 10.099423 3.779040 11.669332 11.478152 29 C 9.414254 8.684320 3.762842 10.693704 10.045166 30 C 10.446895 9.911030 4.266837 11.764974 11.284589 31 C 11.800683 11.136587 5.705032 13.103467 12.499015 32 H 2.764788 3.838766 4.315548 3.982446 4.802743 33 H 4.122619 4.471438 3.646372 5.449181 5.723261 34 H 2.942623 4.212124 4.664321 4.231381 5.212361 35 H 4.562693 3.779972 4.065108 5.580965 4.942170 36 H 3.396581 2.952236 5.333824 4.171898 3.800950 37 H 4.583023 4.585393 4.292720 5.540191 5.537586 38 H 3.965329 2.860465 4.912203 5.016830 4.174283 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330073 4.696291 7.080682 3.993463 5.207729 43 H 7.560500 8.280088 2.212981 8.906811 9.541347 44 H 5.404998 4.680742 8.118799 5.875287 5.197076 45 H 9.245224 9.498289 2.735604 10.610026 10.839689 46 H 7.320689 6.546640 2.670844 8.573771 7.909262 47 H 11.252723 11.133502 4.656008 12.615137 12.510778 48 H 9.752968 8.767687 4.633069 10.977080 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758957 8.821416 0.000000 24 C 7.918195 2.537393 9.766432 0.000000 25 C 2.090236 7.695721 5.221113 8.150163 0.000000 26 C 9.003329 3.025038 11.070238 1.401045 9.316719 27 C 8.078531 3.766071 9.710869 1.400617 7.961463 28 C 10.076463 4.406672 12.172458 2.421670 10.187058 29 C 9.256984 4.947780 10.945536 2.421381 8.959750 30 C 10.190506 5.204644 12.115773 2.791943 10.024366 31 C 11.451283 6.618712 13.392890 4.230154 11.141193 32 H 4.771644 4.231916 4.832351 5.696927 5.925476 33 H 3.247461 3.810830 6.103123 4.673945 3.887819 34 H 2.644019 4.430027 5.190938 5.952989 4.134144 35 H 6.319822 4.864806 5.706913 4.855066 6.508482 36 H 5.987934 5.799203 4.310927 6.371336 6.459730 37 H 6.876801 4.681363 5.933982 5.332540 7.535323 38 H 3.771938 5.618772 5.064294 5.613397 3.253632 39 H 4.686748 7.215980 3.373129 7.353768 4.248628 40 H 4.576617 8.516305 2.162656 9.981151 5.824615 41 H 5.648971 9.387091 2.140922 9.782586 5.311089 42 H 1.081176 6.848190 4.882677 8.255942 3.151150 43 H 7.545277 1.079838 9.791165 2.941992 8.480731 44 H 3.134362 8.546869 5.754880 8.764113 1.080414 45 H 9.151762 2.730056 11.315508 2.161485 9.687346 46 H 7.431118 4.028045 8.798798 2.145881 7.197756 47 H 10.952614 5.071802 13.167735 3.406368 11.125337 48 H 9.584011 5.889876 11.097351 3.406282 9.060798 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148994 8.075956 7.527911 8.390404 33 H 5.777826 4.945315 6.873892 6.188526 7.049686 34 H 6.985783 6.416461 8.216148 7.736820 8.546310 35 H 6.174882 4.652218 7.114086 5.834953 6.967794 36 H 7.647697 6.341411 8.703458 7.575831 8.671498 37 H 6.463133 5.534486 7.556040 6.774838 7.691236 38 H 6.953313 5.251461 7.813089 6.339490 7.545532 39 H 8.744638 6.942995 9.630145 8.022092 9.308765 40 H 11.152235 10.223566 12.387276 11.555180 12.571272 41 H 11.163651 9.422913 12.095396 10.502770 11.794638 42 H 9.271255 8.578366 10.424418 9.811836 10.669263 43 H 2.918960 4.303481 4.249727 5.302151 5.278853 44 H 9.937160 8.431331 10.706444 9.320221 10.423600 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374491 3.334604 0.000000 34 H 9.924466 2.566978 1.782948 0.000000 35 H 8.216371 3.061722 4.256655 4.694775 0.000000 36 H 9.955458 2.505355 4.743355 4.526533 1.777876 37 H 9.003837 2.489527 4.906074 4.832810 1.774883 38 H 8.724899 4.038434 2.560080 3.504353 3.444073 39 H 10.465610 4.291167 4.512848 4.671386 3.443195 40 H 13.936254 4.519375 6.127594 4.697639 6.468650 41 H 12.945125 5.776029 6.578456 6.220295 5.492455 42 H 11.976964 4.679789 3.639200 2.536350 6.705832 43 H 6.621321 5.168723 4.626640 5.191916 5.927362 44 H 11.451950 6.865457 4.777051 5.185851 7.122941 45 H 4.587883 6.828331 5.988041 6.993162 6.630776 46 H 4.602633 5.585736 4.437613 5.914230 3.811013 47 H 2.673017 8.952833 7.771422 9.058211 8.129090 48 H 2.673021 8.063412 6.671820 8.275702 6.063619 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955960 4.797241 0.000000 39 H 3.077610 4.621766 2.399862 0.000000 40 H 4.995313 6.212461 5.991674 4.955479 0.000000 41 H 4.453611 6.224425 4.735079 2.503623 4.296627 42 H 6.210659 6.993537 4.582502 5.349897 4.205981 43 H 6.844186 5.659178 6.596739 8.270931 9.355819 44 H 7.145238 8.296228 3.771423 4.611096 6.599771 45 H 7.949019 6.662805 7.476511 9.249036 11.191681 46 H 5.522695 4.943189 4.327168 5.919779 9.460099 47 H 9.684746 8.462124 8.848618 10.690282 13.295987 48 H 7.829923 7.198234 6.429597 8.000162 11.895195 41 42 43 44 45 41 H 0.000000 42 H 6.132315 0.000000 43 H 10.429069 7.498149 0.000000 44 H 5.515687 4.167306 9.335148 0.000000 45 H 11.601650 9.297578 2.271429 10.387082 0.000000 46 H 8.400222 7.998428 4.771068 7.636338 4.294261 47 H 13.148886 11.253794 4.707474 11.655045 2.462725 48 H 10.447392 10.229816 6.321815 9.306363 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893466 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466825268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000388 -0.000003178 -0.000001819 2 9 0.000000285 -0.000002405 -0.000000604 3 9 -0.000000143 0.000001242 -0.000000310 4 8 -0.000000197 0.000001564 0.000000575 5 7 -0.000000155 -0.000001061 0.000002686 6 7 0.000000092 -0.000000227 -0.000001322 7 7 -0.000000085 0.000000252 0.000003553 8 7 -0.000000334 -0.000001389 0.000004765 9 7 -0.000000264 0.000002726 0.000000112 10 6 -0.000000032 -0.000000011 0.000000135 11 6 0.000000180 -0.000000455 -0.000001612 12 6 -0.000000021 -0.000001445 0.000001164 13 6 -0.000000058 0.000000367 -0.000000020 14 6 0.000000069 0.000001023 -0.000002860 15 6 0.000000219 -0.000000972 -0.000001604 16 6 0.000000176 -0.000000864 -0.000000343 17 6 -0.000000195 0.000001929 0.000000201 18 6 0.000000199 -0.000001168 -0.000001358 19 6 -0.000000002 -0.000000623 -0.000000520 20 6 -0.000000218 0.000002227 0.000000110 21 6 -0.000000021 -0.000001914 0.000003543 22 6 0.000000332 -0.000002669 -0.000001560 23 6 0.000000005 0.000000948 -0.000000158 24 6 0.000000087 -0.000000301 -0.000001041 25 6 -0.000000159 -0.000000015 0.000004919 26 6 0.000000146 -0.000001136 -0.000001277 27 6 -0.000000126 0.000001301 -0.000000415 28 6 0.000000110 -0.000000335 -0.000000978 29 6 -0.000000203 0.000002128 -0.000000202 30 6 -0.000000102 0.000001256 -0.000000390 31 6 -0.000000123 0.000002119 -0.000000170 32 1 0.000000277 -0.000001446 -0.000002112 33 1 0.000000027 -0.000001392 0.000001513 34 1 0.000000195 -0.000002579 0.000000808 35 1 -0.000000047 0.000001972 -0.000002367 36 1 0.000000047 0.000001478 -0.000002901 37 1 0.000000198 0.000000661 -0.000004046 38 1 -0.000000202 0.000001553 0.000001758 39 1 -0.000000309 0.000002866 0.000000454 40 1 0.000000211 -0.000001615 -0.000000697 41 1 -0.000000333 0.000003442 0.000000304 42 1 0.000000087 -0.000003102 0.000002956 43 1 0.000000446 -0.000003700 -0.000001636 44 1 -0.000000470 0.000001018 0.000005764 45 1 0.000000328 -0.000002378 -0.000001733 46 1 -0.000000165 0.000001934 -0.000000308 47 1 0.000000174 -0.000000979 -0.000001180 48 1 -0.000000316 0.000003351 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000047 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 27 DE= -6.09D-11 DEPred=-1.01D-11 R= 6.01D+00 Trust test= 6.01D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00168 0.00261 0.00356 0.00488 0.00564 Eigenvalues --- 0.00890 0.00924 0.01253 0.01383 0.01498 Eigenvalues --- 0.01567 0.01823 0.01907 0.02069 0.02099 Eigenvalues --- 0.02147 0.02152 0.02166 0.02186 0.02194 Eigenvalues --- 0.02198 0.02201 0.02210 0.02216 0.02235 Eigenvalues --- 0.02255 0.02272 0.02281 0.02294 0.02389 Eigenvalues --- 0.02477 0.02490 0.02507 0.02790 0.04017 Eigenvalues --- 0.04818 0.04959 0.05155 0.05392 0.05601 Eigenvalues --- 0.05644 0.05729 0.05936 0.06640 0.06999 Eigenvalues --- 0.07683 0.08164 0.08383 0.09265 0.12483 Eigenvalues --- 0.14494 0.14813 0.15848 0.15961 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16031 0.16089 0.16133 0.16412 0.17090 Eigenvalues --- 0.17481 0.19301 0.20469 0.21189 0.22006 Eigenvalues --- 0.22451 0.22738 0.23461 0.23948 0.24038 Eigenvalues --- 0.24227 0.24518 0.24901 0.24933 0.24989 Eigenvalues --- 0.25219 0.25522 0.25968 0.26612 0.27707 Eigenvalues --- 0.28047 0.28817 0.29478 0.30510 0.31500 Eigenvalues --- 0.32388 0.32726 0.33929 0.34065 0.34482 Eigenvalues --- 0.34561 0.34579 0.34599 0.34938 0.35150 Eigenvalues --- 0.35452 0.35479 0.35521 0.35553 0.35623 Eigenvalues --- 0.35687 0.35713 0.35913 0.36123 0.36284 Eigenvalues --- 0.37050 0.39759 0.40348 0.42090 0.42646 Eigenvalues --- 0.42982 0.43248 0.44426 0.45885 0.46278 Eigenvalues --- 0.46683 0.46864 0.47274 0.47492 0.47618 Eigenvalues --- 0.48027 0.49330 0.49598 0.50392 0.52517 Eigenvalues --- 0.52977 0.53330 0.54676 0.56853 0.60951 Eigenvalues --- 0.64401 0.65812 1.29957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.89259885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67695016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92802 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D102 0.02234 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.096323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560155 2.612008 2 9 0 -3.552204 -0.911007 1.745674 3 9 0 -6.943081 -0.983046 -1.477778 4 8 0 -0.785011 0.298112 -1.230244 5 7 0 -2.192970 2.003650 0.778988 6 7 0 1.566528 -1.041453 0.239813 7 7 0 -1.985860 2.739937 -0.332077 8 7 0 -3.815931 3.469116 0.763723 9 7 0 8.688767 0.796622 -1.724841 10 6 0 -1.505399 -0.183550 -0.122296 11 6 0 -0.868998 -1.543433 0.285294 12 6 0 -1.379003 0.831680 1.039037 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780948 -2.493053 -0.912038 15 6 0 0.495677 -1.356666 0.897397 16 6 0 -3.934026 -0.757203 0.457721 17 6 0 -3.423586 -0.245675 -1.802501 18 6 0 2.664844 -0.936507 1.069399 19 6 0 -5.270648 -0.959312 0.161983 20 6 0 -4.756607 -0.439935 -2.153050 21 6 0 -3.293464 2.441146 1.410227 22 6 0 2.410088 -1.179622 2.391559 23 6 0 -5.655602 -0.793382 -1.159900 24 6 0 3.969118 -0.574428 0.483282 25 6 0 -2.982698 3.607681 -0.296145 26 6 0 5.153939 -0.668155 1.225131 27 6 0 4.027176 -0.126956 -0.842661 28 6 0 6.370085 -0.314401 0.662805 29 6 0 5.239190 0.227778 -1.415789 30 6 0 6.414208 0.136025 -0.662028 31 6 0 7.674187 0.501987 -1.251074 32 1 0 -1.523726 -1.975469 1.049603 33 1 0 -0.333108 1.138596 1.117512 34 1 0 -1.706376 0.406875 1.987927 35 1 0 -0.117203 -2.072696 -1.668188 36 1 0 -1.769034 -2.648679 -1.351108 37 1 0 -0.384594 -3.459333 -0.593038 38 1 0 -1.019288 1.235587 -1.346982 39 1 0 -2.698143 0.024311 -2.560906 40 1 0 -5.980147 -1.232934 0.932597 41 1 0 -5.100884 -0.322054 -3.173276 42 1 0 -3.660527 1.989063 2.321175 43 1 0 3.088551 -1.148531 3.231065 44 1 0 -3.105042 4.364391 -1.057535 45 1 0 5.132303 -1.031972 2.246707 46 1 0 3.108870 -0.059746 -1.414053 47 1 0 7.285572 -0.390008 1.238572 48 1 0 5.282051 0.576411 -2.441531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536163 4.239742 6.294796 0.000000 5 N 4.972957 3.358158 6.047883 2.988013 0.000000 6 N 2.561388 5.337233 8.681415 3.079811 4.867976 7 N 5.886537 4.483289 6.304543 2.865529 1.348881 8 N 7.040648 4.496583 5.884312 4.818469 2.186739 9 N 9.346850 12.837517 15.734768 9.499769 11.231130 10 C 3.803268 2.864946 5.660822 1.406594 2.463515 11 C 2.835444 3.119658 6.349562 2.386461 3.818172 12 C 3.568467 2.873865 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827549 14 C 3.954422 4.152850 6.369620 2.809248 5.007366 15 C 1.745486 4.159751 7.817683 2.984176 4.305179 16 C 5.219138 1.352134 3.584909 3.725481 3.279755 17 C 6.216647 3.612306 3.610541 2.754135 3.638401 18 C 2.535674 6.253774 9.939944 4.325984 5.685703 19 C 6.529115 2.337405 2.342309 4.862135 4.316473 20 C 7.368813 4.107621 2.351941 4.143653 4.597846 21 C 5.815157 3.378817 5.778007 4.225757 1.341996 22 C 1.715946 6.003186 10.123842 5.050724 5.824238 23 C 7.474329 3.588939 1.339634 4.991890 4.855151 24 C 3.982022 7.633951 11.094539 5.128278 6.686199 25 C 7.007694 4.991183 6.177027 4.081129 2.086264 26 C 4.701167 8.725071 12.399305 6.498743 7.830368 27 C 4.971837 8.047436 11.021924 4.846447 6.771961 28 C 6.076209 9.999018 13.500724 7.426587 8.872022 29 C 6.289645 9.411711 12.242453 6.027469 7.950332 30 C 6.757450 10.306439 13.428884 7.223427 8.924577 31 C 8.191464 11.705081 14.694259 8.461680 10.185133 32 H 2.791064 2.394226 6.061515 3.303417 4.044071 33 H 3.270023 3.867563 7.411385 2.534282 2.078944 34 H 3.209301 2.280916 6.431645 3.349234 2.061067 35 H 4.397425 4.980282 6.914925 2.501698 5.187877 36 H 4.821207 3.973570 5.437016 3.109098 5.134316 37 H 3.894843 4.690127 7.066011 3.832070 5.915815 38 H 5.159971 4.537406 6.326987 0.973331 2.546998 39 H 6.416330 4.488972 4.495267 2.346424 3.915082 40 H 6.945642 2.580627 2.607603 5.831931 4.984153 41 H 8.321795 5.190506 2.589462 4.773546 5.430032 42 H 5.669842 2.958605 5.834435 4.872421 2.128915 43 H 2.452487 6.808997 11.083060 6.082807 6.621435 44 H 7.964820 5.990640 6.595622 4.684763 3.126946 45 H 4.427670 8.699789 12.636815 6.990917 8.064046 46 H 4.900797 7.421484 10.094466 3.914608 6.097256 47 H 6.778663 10.862135 14.497752 8.467755 9.786909 48 H 7.115440 9.888841 12.361819 6.193053 8.263456 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042058 2.254249 0.000000 9 N 7.613453 10.939101 13.026997 0.000000 10 C 3.209962 2.970123 4.411978 10.365805 0.000000 11 C 2.487135 4.469429 5.834291 10.043275 1.555769 12 C 3.580997 2.426866 3.601456 10.440318 1.547696 13 C 4.646234 3.295227 4.151499 11.791657 1.531796 14 C 2.990744 5.401144 6.896865 10.057739 2.546041 15 C 1.295568 4.944875 6.472712 8.867892 2.533827 16 C 5.512203 4.080333 4.239027 12.903986 2.561977 17 C 5.450280 3.625339 4.532010 12.157364 2.550762 18 C 1.380407 6.091751 7.842410 6.862883 4.402046 19 C 6.838113 4.971758 4.699922 14.195376 3.854831 20 C 6.787464 4.593971 4.967204 13.508905 3.841881 21 C 6.092445 2.198801 1.321991 12.494277 3.526306 22 C 2.315317 6.488875 7.938761 7.763511 4.758431 23 C 7.360700 5.161070 5.025296 14.443275 4.321192 24 C 2.459639 6.863789 8.777009 5.388012 5.521761 25 C 6.526649 1.322102 1.355286 12.089926 4.072599 26 C 3.738946 8.063295 9.888805 4.831451 6.811548 27 C 2.839515 6.681047 8.776477 4.833391 5.579563 28 C 4.876646 8.952127 10.866467 3.508777 7.915602 29 C 4.223791 7.725719 9.861631 3.509797 6.879811 30 C 5.069494 8.800589 10.853479 2.596070 7.944408 31 C 6.473674 9.958388 12.036864 1.157859 9.274099 32 H 3.328335 4.935349 5.914342 10.939700 2.141181 33 H 3.021851 2.719778 4.205538 9.465207 2.158578 34 H 3.983147 3.302077 3.914871 11.045160 2.200462 35 H 2.745703 5.332777 7.092704 9.261820 2.808156 36 H 4.029911 5.488409 6.788941 11.017050 2.767011 37 H 3.216623 6.408051 7.849731 10.085634 3.494075 38 H 3.793320 2.056056 4.155110 9.725317 1.936520 39 H 5.212226 3.584641 4.916227 11.443653 2.722621 40 H 7.580826 5.773858 5.178959 15.045202 4.715652 41 H 7.524699 5.210717 5.614627 13.910567 4.717539 42 H 6.390477 3.226154 2.154151 13.049798 3.916040 43 H 3.357917 7.318868 8.665006 7.727034 5.768934 44 H 7.261531 2.101834 2.150317 12.339700 4.910937 45 H 4.091756 8.458468 10.125707 5.636079 7.098668 46 H 2.465328 5.913135 8.071458 5.653778 4.793270 47 H 5.842034 9.910750 11.762725 3.486957 8.898076 48 H 4.859239 7.871034 10.070486 3.488244 7.212897 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851145 4.491652 17 C 3.545276 3.662697 1.395439 3.581503 4.887164 18 C 3.670316 4.413627 5.877774 4.268771 2.216169 19 C 4.441951 4.372846 2.449437 4.864493 5.826597 20 C 4.719823 4.818157 2.436562 4.643411 6.142647 21 C 4.797956 2.528503 3.431322 6.004330 5.389245 22 C 3.914220 4.497984 6.158667 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168420 6.510606 24 C 4.938172 5.557733 7.015990 5.309535 3.584436 25 C 5.598194 3.472856 4.011133 6.515058 6.178056 26 C 6.158342 6.705480 8.314005 6.566630 4.720261 27 C 5.220270 5.804011 7.018248 5.359225 4.124497 28 C 7.352371 7.842411 9.418110 7.639628 5.970763 29 C 6.583376 7.084585 8.291862 6.625613 5.510191 30 C 7.534129 8.006978 9.407910 7.664517 6.299916 31 C 8.917970 9.344172 10.716215 8.976331 7.720202 32 H 1.095212 2.810897 2.639339 2.160473 2.117562 33 H 2.858854 1.092818 3.454752 4.184317 2.638497 34 H 2.721004 1.089966 2.898344 4.204259 3.024627 35 H 2.159029 4.166126 3.517017 1.090422 2.733230 36 H 2.170126 4.240026 2.695091 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446553 2.690523 3.761481 3.748617 39 H 3.728866 3.918107 2.132587 3.568126 4.905858 40 H 5.161323 5.044253 3.425975 5.658820 6.477101 41 H 5.600208 5.738213 3.423518 5.337441 6.997306 42 H 4.941252 2.861602 3.750790 6.231774 5.522235 43 H 4.949314 5.355862 7.154968 5.826325 3.494614 44 H 6.457978 4.455881 4.798658 7.242039 7.036862 45 H 6.334379 6.879591 8.581743 6.861412 4.839873 46 H 4.573023 5.191656 6.164947 4.615591 3.722039 47 H 8.290726 8.752553 10.406934 8.609104 6.866841 48 H 7.054412 7.519917 8.542377 6.965696 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398091 4.190175 6.857561 4.126802 4.810235 22 C 6.645747 7.245284 1.368252 8.000829 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905298 7.744995 1.475048 9.253359 9.116283 25 C 4.530513 4.160750 7.376251 5.128550 4.793542 26 C 9.120743 9.105986 2.508358 10.482704 10.472971 27 C 8.091288 7.513271 2.483404 9.388912 8.886503 28 C 10.315659 10.099427 3.779040 11.669336 11.478156 29 C 9.414251 8.684319 3.762842 10.693702 10.045166 30 C 10.446896 9.911032 4.266837 11.764975 11.284591 31 C 11.800684 11.136590 5.705031 13.103469 12.499017 32 H 2.764786 3.838769 4.315547 3.982446 4.802746 33 H 4.122619 4.471436 3.646379 5.449180 5.723258 34 H 2.942623 4.212122 4.664326 4.231380 5.212359 35 H 4.562691 3.779975 4.065107 5.580963 4.942172 36 H 3.396577 2.952241 5.333823 4.171895 3.800954 37 H 4.583020 4.585397 4.292717 5.540189 5.537590 38 H 3.965332 2.860469 4.912201 5.016834 4.174288 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330050 4.696265 7.080694 3.993434 5.207697 43 H 7.560500 8.280089 2.212981 8.906811 9.541348 44 H 5.404992 4.680722 8.118803 5.875279 5.197055 45 H 9.245231 9.498294 2.735603 10.610031 10.839692 46 H 7.320680 6.546635 2.670843 8.573764 7.909260 47 H 11.252730 11.133509 4.656008 12.615143 12.510782 48 H 9.752962 8.767685 4.633069 10.977076 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826674 0.000000 23 C 4.758931 8.821417 0.000000 24 C 7.918208 2.537392 9.766433 0.000000 25 C 2.090236 7.695723 5.221096 8.150171 0.000000 26 C 9.003367 3.025040 11.070241 1.401045 9.316754 27 C 8.078517 3.766067 9.710868 1.400616 7.961440 28 C 10.076500 4.406673 12.172461 2.421670 10.187092 29 C 9.256973 4.947777 10.945535 2.421381 8.959731 30 C 10.190521 5.204642 12.115774 2.791943 10.024375 31 C 11.451298 6.618710 13.392892 4.230153 11.141204 32 H 4.771637 4.231916 4.832353 5.696926 5.925470 33 H 3.247465 3.810833 6.103121 4.673954 3.887819 34 H 2.644021 4.430030 5.190936 5.952995 4.134144 35 H 6.319813 4.864806 5.706913 4.855064 6.508474 36 H 5.987920 5.799203 4.310927 6.371334 6.459719 37 H 6.876791 4.681362 5.933983 5.332537 7.535315 38 H 3.771929 5.618767 5.064299 5.613396 3.253623 39 H 4.686726 7.215981 3.373129 7.353770 4.248606 40 H 4.576600 8.516305 2.162656 9.981151 5.824609 41 H 5.648942 9.387093 2.140922 9.782589 5.311065 42 H 1.081176 6.848203 4.882644 8.255957 3.151150 43 H 7.545287 1.079838 9.791166 2.941990 8.480733 44 H 3.134362 8.546870 5.754865 8.764119 1.080414 45 H 9.151820 2.730062 11.315511 2.161485 9.687400 46 H 7.431076 4.028039 8.798794 2.145881 7.197703 47 H 10.952666 5.071805 13.167739 3.406368 11.125387 48 H 9.583983 5.889872 11.097349 3.406282 9.060759 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806694 6.148998 8.075952 7.527914 8.390404 33 H 5.777855 4.945299 6.873918 6.188514 7.049694 34 H 6.985805 6.416450 8.216168 7.736812 8.546316 35 H 6.174866 4.652234 7.114073 5.834967 6.967793 36 H 7.647682 6.341425 8.703445 7.575843 8.671497 37 H 6.463108 5.534507 7.556019 6.774855 7.691233 38 H 6.953325 5.251444 7.813100 6.339477 7.545532 39 H 8.744643 6.942994 9.630150 8.022092 9.308768 40 H 11.152238 10.223563 12.387280 11.555177 12.571273 41 H 11.163654 9.422914 12.095400 10.502772 11.794640 42 H 9.271296 8.578356 10.424457 9.811830 10.669280 43 H 2.918965 4.303473 4.249729 5.302144 5.278850 44 H 9.937195 8.431305 10.706479 9.320200 10.423609 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374500 3.334604 0.000000 34 H 9.924472 2.566978 1.782948 0.000000 35 H 8.216370 3.061722 4.256657 4.694776 0.000000 36 H 9.955458 2.505354 4.743356 4.526532 1.777876 37 H 9.003834 2.489527 4.906076 4.832810 1.774883 38 H 8.724900 4.038435 2.560074 3.504350 3.444077 39 H 10.465614 4.291171 4.512846 4.671385 3.443201 40 H 13.936255 4.519374 6.127593 4.697639 6.468646 41 H 12.945128 5.776032 6.578453 6.220292 5.492459 42 H 11.976983 4.679779 3.639206 2.536351 6.705822 43 H 6.621317 5.168724 4.626641 5.191918 5.927363 44 H 11.451960 6.865451 4.777050 5.185850 7.122932 45 H 4.587884 6.828321 5.988085 6.993196 6.630749 46 H 4.602633 5.585744 4.437573 5.914203 3.811050 47 H 2.673017 8.952827 7.771458 9.058239 8.129070 48 H 2.673021 8.063418 6.671795 8.275685 6.063644 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797243 0.000000 39 H 3.077618 4.621773 2.399866 0.000000 40 H 4.995309 6.212457 5.991677 4.955479 0.000000 41 H 4.453617 6.224431 4.735084 2.503623 4.296627 42 H 6.210641 6.993525 4.582494 5.349874 4.205954 43 H 6.844187 5.659179 6.596732 8.270932 9.355820 44 H 7.145227 8.296220 3.771414 4.611073 6.599766 45 H 7.948992 6.662761 7.476530 9.249042 11.191685 46 H 5.522725 4.943232 4.327132 5.919775 9.460093 47 H 9.684727 8.462092 8.848635 10.690288 13.295993 48 H 7.829945 7.198265 6.429574 8.000161 11.895191 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429070 7.498164 0.000000 44 H 5.515661 4.167306 9.335149 0.000000 45 H 11.601652 9.297638 2.271446 10.387137 0.000000 46 H 8.400222 7.998392 4.771058 7.636281 4.294261 47 H 13.148890 11.253848 4.707480 11.655097 2.462726 48 H 10.447393 10.229793 6.321805 9.306319 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618531 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4473693944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2837 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000385 -0.000003114 -0.000001850 2 9 0.000000250 -0.000002417 -0.000000455 3 9 -0.000000070 0.000001235 -0.000000306 4 8 -0.000000151 0.000001192 0.000000521 5 7 -0.000000063 -0.000001234 0.000003094 6 7 -0.000000177 -0.000000268 -0.000001267 7 7 -0.000000361 0.000000261 0.000003507 8 7 0.000000127 -0.000001225 0.000004842 9 7 -0.000000311 0.000002747 0.000000139 10 6 0.000000103 -0.000000026 0.000000044 11 6 0.000000164 -0.000000391 -0.000001664 12 6 0.000000160 -0.000001462 0.000001321 13 6 -0.000000000 0.000000328 -0.000000107 14 6 0.000000072 0.000001047 -0.000002824 15 6 0.000000384 -0.000001062 -0.000001747 16 6 0.000000100 -0.000000890 -0.000000370 17 6 -0.000000255 0.000001901 0.000000098 18 6 0.000000156 -0.000001051 -0.000001288 19 6 -0.000000051 -0.000000628 -0.000000566 20 6 -0.000000185 0.000002227 0.000000114 21 6 -0.000000209 -0.000001854 0.000003248 22 6 0.000000352 -0.000002841 -0.000001483 23 6 -0.000000048 0.000000972 -0.000000131 24 6 0.000000143 -0.000000312 -0.000000981 25 6 -0.000000550 0.000000234 0.000004869 26 6 0.000000367 -0.000001038 -0.000001224 27 6 -0.000000041 0.000001343 -0.000000757 28 6 0.000000003 -0.000000243 -0.000001132 29 6 0.000000048 0.000002000 -0.000000073 30 6 0.000000039 0.000001341 -0.000000536 31 6 -0.000000461 0.000001975 -0.000000020 32 1 0.000000265 -0.000001428 -0.000002117 33 1 0.000000055 -0.000001385 0.000001581 34 1 0.000000146 -0.000002549 0.000000824 35 1 -0.000000027 0.000001996 -0.000002393 36 1 0.000000043 0.000001490 -0.000002888 37 1 0.000000195 0.000000687 -0.000004064 38 1 -0.000000301 0.000001564 0.000001736 39 1 -0.000000257 0.000002906 0.000000469 40 1 0.000000226 -0.000001616 -0.000000678 41 1 -0.000000329 0.000003441 0.000000300 42 1 0.000000139 -0.000003112 0.000002900 43 1 0.000000483 -0.000003704 -0.000001608 44 1 -0.000000452 0.000001029 0.000005787 45 1 0.000000307 -0.000002301 -0.000001648 46 1 -0.000000163 0.000001872 -0.000000325 47 1 0.000000117 -0.000000918 -0.000001114 48 1 -0.000000365 0.000003283 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005787 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000712 RMS 0.000000119 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= 1.59D-11 DEPred=-1.10D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00030 0.00291 0.00450 0.00548 0.00642 Eigenvalues --- 0.00903 0.00957 0.01274 0.01492 0.01499 Eigenvalues --- 0.01572 0.01822 0.01917 0.02069 0.02100 Eigenvalues --- 0.02147 0.02151 0.02172 0.02186 0.02191 Eigenvalues --- 0.02199 0.02202 0.02210 0.02215 0.02236 Eigenvalues --- 0.02259 0.02273 0.02281 0.02308 0.02462 Eigenvalues --- 0.02469 0.02500 0.02643 0.02795 0.04029 Eigenvalues --- 0.04845 0.05038 0.05265 0.05580 0.05651 Eigenvalues --- 0.05724 0.05745 0.06054 0.06727 0.07074 Eigenvalues --- 0.07783 0.08209 0.08390 0.09278 0.12475 Eigenvalues --- 0.14749 0.15226 0.15896 0.15966 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16023 0.16099 0.16163 0.16484 0.17096 Eigenvalues --- 0.17618 0.19553 0.20664 0.21701 0.22035 Eigenvalues --- 0.22495 0.22779 0.23476 0.24009 0.24061 Eigenvalues --- 0.24426 0.24517 0.24911 0.24956 0.24991 Eigenvalues --- 0.25243 0.25571 0.25977 0.26712 0.27738 Eigenvalues --- 0.28321 0.28915 0.29504 0.30770 0.31504 Eigenvalues --- 0.32802 0.33138 0.33980 0.34115 0.34514 Eigenvalues --- 0.34572 0.34575 0.34649 0.34943 0.35172 Eigenvalues --- 0.35452 0.35481 0.35516 0.35588 0.35642 Eigenvalues --- 0.35712 0.35726 0.35917 0.36126 0.36290 Eigenvalues --- 0.37155 0.39693 0.40579 0.42206 0.42640 Eigenvalues --- 0.43037 0.43463 0.44660 0.45898 0.46334 Eigenvalues --- 0.46681 0.46827 0.47278 0.47493 0.47636 Eigenvalues --- 0.48110 0.49559 0.49762 0.50415 0.52723 Eigenvalues --- 0.53321 0.53728 0.54745 0.56904 0.60950 Eigenvalues --- 0.64476 0.66263 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.40842664D-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: 0.14223 0.85777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 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1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 0.00000 2.25125 A60 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 0.00000 2.10503 A73 2.07586 0.00000 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0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02234 D103 0.00844 0.00000 -0.00000 0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 -0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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=-4.773280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560165 2.612003 2 9 0 -3.552205 -0.911011 1.745671 3 9 0 -6.943082 -0.983040 -1.477782 4 8 0 -0.785011 0.298113 -1.230244 5 7 0 -2.192968 2.003646 0.778994 6 7 0 1.566527 -1.041456 0.239810 7 7 0 -1.985862 2.739936 -0.332069 8 7 0 -3.815920 3.469123 0.763746 9 7 0 8.688765 0.796627 -1.724840 10 6 0 -1.505400 -0.183551 -0.122298 11 6 0 -0.868999 -1.543436 0.285288 12 6 0 -1.379002 0.831675 1.039039 13 6 0 -2.976902 -0.398790 -0.489385 14 6 0 -0.780950 -2.493052 -0.912047 15 6 0 0.495676 -1.356671 0.897392 16 6 0 -3.934027 -0.757203 0.457718 17 6 0 -3.423586 -0.245672 -1.802503 18 6 0 2.664842 -0.936511 1.069396 19 6 0 -5.270650 -0.959311 0.161980 20 6 0 -4.756608 -0.439930 -2.153052 21 6 0 -3.293454 2.441149 1.410243 22 6 0 2.410086 -1.179629 2.391556 23 6 0 -5.655603 -0.793378 -1.159904 24 6 0 3.969116 -0.574429 0.483280 25 6 0 -2.982693 3.607686 -0.296128 26 6 0 5.153932 -0.668114 1.225144 27 6 0 4.027181 -0.126997 -0.842676 28 6 0 6.370077 -0.314360 0.662818 29 6 0 5.239195 0.227738 -1.415803 30 6 0 6.414207 0.136026 -0.662029 31 6 0 7.674186 0.501990 -1.251074 32 1 0 -1.523727 -1.975474 1.049595 33 1 0 -0.333106 1.138589 1.117515 34 1 0 -1.706376 0.406866 1.987927 35 1 0 -0.117205 -2.072693 -1.668196 36 1 0 -1.769036 -2.648676 -1.351118 37 1 0 -0.384596 -3.459333 -0.593051 38 1 0 -1.019289 1.235588 -1.346981 39 1 0 -2.698143 0.024316 -2.560907 40 1 0 -5.980148 -1.232934 0.932593 41 1 0 -5.100884 -0.322046 -3.173279 42 1 0 -3.660514 1.989064 2.321192 43 1 0 3.088548 -1.148544 3.231063 44 1 0 -3.105038 4.364400 -1.057515 45 1 0 5.132293 -1.031897 2.246732 46 1 0 3.108878 -0.059818 -1.414078 47 1 0 7.285560 -0.389934 1.238597 48 1 0 5.282060 0.576339 -2.441556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536163 4.239742 6.294796 0.000000 5 N 4.972955 3.358157 6.047884 2.988014 0.000000 6 N 2.561388 5.337233 8.681416 3.079812 4.867974 7 N 5.886537 4.483286 6.304541 2.865529 1.348880 8 N 7.040645 4.496587 5.884330 4.818476 2.186739 9 N 9.346851 12.837517 15.734767 9.499767 11.231127 10 C 3.803267 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386461 3.818172 12 C 3.568465 2.873864 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954423 4.152852 6.369620 2.809247 5.007366 15 C 1.745486 4.159752 7.817683 2.984176 4.305179 16 C 5.219137 1.352134 3.584909 3.725481 3.279755 17 C 6.216646 3.612307 3.610541 2.754135 3.638404 18 C 2.535674 6.253773 9.939944 4.325984 5.685700 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368812 4.107621 2.351941 4.143653 4.597848 21 C 5.815153 3.378822 5.778021 4.225761 1.341996 22 C 1.715946 6.003185 10.123841 5.050723 5.824234 23 C 7.474328 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633950 11.094539 5.128277 6.686196 25 C 7.007692 4.991184 6.177034 4.081133 2.086264 26 C 4.701166 8.725066 12.399303 6.498736 7.830345 27 C 4.971838 8.047441 11.021925 4.846455 6.771980 28 C 6.076209 9.999013 13.500722 7.426581 8.872001 29 C 6.289647 9.411715 12.242454 6.027474 7.950348 30 C 6.757451 10.306438 13.428883 7.223426 8.924574 31 C 8.191465 11.705080 14.694258 8.461679 10.185130 32 H 2.791064 2.394228 6.061515 3.303417 4.044071 33 H 3.270021 3.867562 7.411386 2.534283 2.078944 34 H 3.209299 2.280915 6.431646 3.349234 2.061067 35 H 4.397425 4.980283 6.914926 2.501697 5.187878 36 H 4.821207 3.973573 5.437016 3.109097 5.134317 37 H 3.894844 4.690130 7.066011 3.832069 5.915815 38 H 5.159972 4.537405 6.326984 0.973331 2.546999 39 H 6.416329 4.488972 4.495267 2.346423 3.915085 40 H 6.945641 2.580627 2.607603 5.831931 4.984152 41 H 8.321794 5.190506 2.589462 4.773545 5.430035 42 H 5.669836 2.958613 5.834454 4.872426 2.128915 43 H 2.452486 6.808995 11.083059 6.082807 6.621432 44 H 7.964819 5.990640 6.595629 4.684767 3.126946 45 H 4.427670 8.699781 12.636814 6.990907 8.064008 46 H 4.900799 7.421495 10.094469 3.914625 6.097297 47 H 6.778662 10.862127 14.497749 8.467746 9.786877 48 H 7.115442 9.888848 12.361820 6.193064 8.263486 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042057 2.254249 0.000000 9 N 7.613453 10.939100 13.026989 0.000000 10 C 3.209962 2.970122 4.411984 10.365804 0.000000 11 C 2.487135 4.469428 5.834296 10.043275 1.555769 12 C 3.580995 2.426866 3.601457 10.440315 1.547696 13 C 4.646234 3.295225 4.151510 11.791656 1.531796 14 C 2.990745 5.401144 6.896873 10.057739 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512203 4.080330 4.239037 12.903985 2.561977 17 C 5.450279 3.625339 4.532026 12.157363 2.550762 18 C 1.380407 6.091750 7.842405 6.862883 4.402045 19 C 6.838113 4.971755 4.699935 14.195375 3.854831 20 C 6.787463 4.593970 4.967223 13.508904 3.841881 21 C 6.092444 2.198801 1.321991 12.494270 3.526311 22 C 2.315317 6.488874 7.938754 7.763512 4.758430 23 C 7.360700 5.161068 5.025314 14.443274 4.321192 24 C 2.459639 6.863787 8.777002 5.388012 5.521760 25 C 6.526650 1.322102 1.355286 12.089922 4.072603 26 C 3.738949 8.063273 9.888774 4.831451 6.811541 27 C 2.839512 6.681070 8.776497 4.833390 5.579569 28 C 4.876648 8.952108 10.866438 3.508777 7.915596 29 C 4.223789 7.725740 9.861649 3.509797 6.879816 30 C 5.069494 8.800589 10.853472 2.596070 7.944407 31 C 6.473674 9.958388 12.036856 1.157859 9.274098 32 H 3.328335 4.935348 5.914347 10.939700 2.141181 33 H 3.021849 2.719781 4.205536 9.465204 2.158578 34 H 3.983145 3.302077 3.914871 11.045158 2.200462 35 H 2.745704 5.332777 7.092712 9.261820 2.808156 36 H 4.029912 5.488408 6.788951 11.017050 2.767010 37 H 3.216624 6.408050 7.849738 10.085634 3.494075 38 H 3.793321 2.056057 4.155116 9.725317 1.936520 39 H 5.212226 3.584642 4.916243 11.443651 2.722620 40 H 7.580826 5.773854 5.178970 15.045201 4.715652 41 H 7.524699 5.210717 5.614647 13.910565 4.717539 42 H 6.390475 3.226154 2.154151 13.049789 3.916047 43 H 3.357917 7.318867 8.664997 7.727037 5.768933 44 H 7.261532 2.101834 2.150317 12.339697 4.910940 45 H 4.091762 8.458432 10.125658 5.636079 7.098659 46 H 2.465321 5.913184 8.071504 5.653778 4.793284 47 H 5.842037 9.910719 11.762681 3.486957 8.898067 48 H 4.859235 7.871071 10.070521 3.488244 7.212905 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851146 4.491652 17 C 3.545275 3.662698 1.395439 3.581502 4.887163 18 C 3.670316 4.413624 5.877774 4.268773 2.216169 19 C 4.441951 4.372846 2.449436 4.864494 5.826597 20 C 4.719823 4.818158 2.436562 4.643411 6.142647 21 C 4.797960 2.528503 3.431333 6.004336 5.389245 22 C 3.914220 4.497981 6.158666 4.777194 2.434920 23 C 5.055960 5.075969 2.789396 5.168420 6.510606 24 C 4.938172 5.557730 7.015989 5.309537 3.584436 25 C 5.598197 3.472857 4.011138 6.515062 6.178057 26 C 6.158345 6.705462 8.314001 6.566643 4.720263 27 C 5.220266 5.804025 7.018252 5.359211 4.124495 28 C 7.352373 7.842395 9.418106 7.639639 5.970765 29 C 6.583373 7.084597 8.291865 6.625602 5.510190 30 C 7.534128 8.006975 9.407909 7.664518 6.299916 31 C 8.917970 9.344170 10.716214 8.976331 7.720202 32 H 1.095213 2.810897 2.639339 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184316 2.638496 34 H 2.721003 1.089966 2.898344 4.204259 3.024626 35 H 2.159029 4.166125 3.517018 1.090422 2.733230 36 H 2.170126 4.240026 2.695091 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761480 3.748618 39 H 3.728865 3.918108 2.132587 3.568124 4.905857 40 H 5.161323 5.044253 3.425975 5.658821 6.477101 41 H 5.600207 5.738214 3.423518 5.337440 6.997306 42 H 4.941257 2.861603 3.750803 6.231781 5.522234 43 H 4.949314 5.355860 7.154967 5.826326 3.494614 44 H 6.457981 4.455882 4.798663 7.242043 7.036864 45 H 6.334386 6.879562 8.581737 6.861436 4.839878 46 H 4.573016 5.191686 6.164956 4.615563 3.722036 47 H 8.290730 8.752530 10.406927 8.609121 6.866843 48 H 7.054406 7.519938 8.542382 6.965676 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767128 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398101 4.190188 6.857555 4.126813 4.810250 22 C 6.645746 7.245283 1.368252 8.000828 8.518340 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905298 7.744994 1.475048 9.253359 9.116282 25 C 4.530516 4.160760 7.376248 5.128555 4.793552 26 C 9.120739 9.105983 2.508358 10.482701 10.472969 27 C 8.091292 7.513273 2.483405 9.388915 8.886504 28 C 10.315655 10.099424 3.779040 11.669333 11.478154 29 C 9.414254 8.684321 3.762842 10.693704 10.045167 30 C 10.446896 9.911031 4.266837 11.764974 11.284590 31 C 11.800683 11.136589 5.705032 13.103468 12.499016 32 H 2.764787 3.838768 4.315548 3.982446 4.802745 33 H 4.122619 4.471437 3.646375 5.449180 5.723259 34 H 2.942622 4.212123 4.664323 4.231380 5.212359 35 H 4.562692 3.779974 4.065109 5.580964 4.942172 36 H 3.396579 2.952239 5.333824 4.171896 3.800953 37 H 4.583021 4.585396 4.292719 5.540190 5.537589 38 H 3.965331 2.860467 4.912201 5.016832 4.174286 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330064 4.696280 7.080686 3.993451 5.207715 43 H 7.560499 8.280088 2.212981 8.906810 9.541347 44 H 5.404995 4.680731 8.118800 5.875282 5.197064 45 H 9.245225 9.498290 2.735604 10.610027 10.839690 46 H 7.320689 6.546641 2.670843 8.573770 7.909263 47 H 11.252724 11.133504 4.656008 12.615138 12.510779 48 H 9.752967 8.767688 4.633069 10.977080 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758946 8.821416 0.000000 24 C 7.918201 2.537392 9.766433 0.000000 25 C 2.090236 7.695719 5.221104 8.150167 0.000000 26 C 9.003339 3.025038 11.070238 1.401045 9.316727 27 C 8.078534 3.766070 9.710870 1.400616 7.961463 28 C 10.076473 4.406673 12.172459 2.421670 10.187067 29 C 9.256988 4.947780 10.945537 2.421381 8.959752 30 C 10.190514 5.204644 12.115774 2.791943 10.024372 31 C 11.451291 6.618712 13.392892 4.230154 11.141200 32 H 4.771641 4.231916 4.832352 5.696926 5.925473 33 H 3.247462 3.810829 6.103122 4.673950 3.887819 34 H 2.644020 4.430027 5.190936 5.952992 4.134143 35 H 6.319819 4.864807 5.706913 4.855066 6.508479 36 H 5.987928 5.799204 4.310927 6.371335 6.459725 37 H 6.876797 4.681364 5.933983 5.332539 7.535319 38 H 3.771934 5.618767 5.064297 5.613396 3.253628 39 H 4.686738 7.215980 3.373129 7.353769 4.248616 40 H 4.576610 8.516304 2.162656 9.981151 5.824611 41 H 5.648957 9.387092 2.140922 9.782588 5.311076 42 H 1.081176 6.848193 4.882663 8.255948 3.151150 43 H 7.545278 1.079838 9.791164 2.941992 8.480729 44 H 3.134362 8.546867 5.754871 8.764117 1.080414 45 H 9.151774 2.730057 11.315509 2.161485 9.687356 46 H 7.431116 4.028044 8.798798 2.145881 7.197752 47 H 10.952627 5.071803 13.167736 3.406368 11.125348 48 H 9.584013 5.889875 11.097352 3.406282 9.060798 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148994 8.075955 7.527911 8.390404 33 H 5.777833 4.945317 6.873899 6.188529 7.049691 34 H 6.985788 6.416463 8.216153 7.736822 8.546314 35 H 6.174880 4.652220 7.114084 5.834955 6.967793 36 H 7.647695 6.341412 8.703456 7.575832 8.671498 37 H 6.463128 5.534488 7.556036 6.774838 7.691234 38 H 6.953314 5.251459 7.813090 6.339489 7.545533 39 H 8.744640 6.942996 9.630147 8.022093 9.308767 40 H 11.152235 10.223566 12.387277 11.555180 12.571273 41 H 11.163652 9.422915 12.095398 10.502772 11.794639 42 H 9.271266 8.578370 10.424430 9.811841 10.669272 43 H 2.918961 4.303479 4.249727 5.302150 5.278853 44 H 9.937168 8.431331 10.706453 9.320223 10.423606 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374497 3.334603 0.000000 34 H 9.924470 2.566977 1.782948 0.000000 35 H 8.216370 3.061722 4.256657 4.694775 0.000000 36 H 9.955458 2.505355 4.743355 4.526532 1.777876 37 H 9.003834 2.489527 4.906076 4.832810 1.774883 38 H 8.724900 4.038434 2.560077 3.504351 3.444076 39 H 10.465612 4.291169 4.512847 4.671385 3.443199 40 H 13.936254 4.519374 6.127593 4.697638 6.468648 41 H 12.945127 5.776031 6.578455 6.220293 5.492458 42 H 11.976974 4.679784 3.639202 2.536350 6.705828 43 H 6.621320 5.168723 4.626638 5.191915 5.927364 44 H 11.451958 6.865454 4.777050 5.185850 7.122937 45 H 4.587884 6.828329 5.988049 6.993169 6.630773 46 H 4.602633 5.585737 4.437612 5.914229 3.811017 47 H 2.673017 8.952832 7.771430 9.058217 8.129087 48 H 2.673021 8.063412 6.671821 8.275704 6.063622 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797243 0.000000 39 H 3.077615 4.621771 2.399864 0.000000 40 H 4.995311 6.212459 5.991676 4.955479 0.000000 41 H 4.453615 6.224429 4.735082 2.503623 4.296627 42 H 6.210652 6.993532 4.582498 5.349887 4.205970 43 H 6.844187 5.659180 6.596734 8.270931 9.355818 44 H 7.145232 8.296224 3.771419 4.611083 6.599768 45 H 7.949015 6.662798 7.476512 9.249038 11.191681 46 H 5.522699 4.943193 4.327164 5.919780 9.460099 47 H 9.684743 8.462118 8.848619 10.690284 13.295988 48 H 7.829925 7.198237 6.429596 8.000163 11.895195 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429069 7.498152 0.000000 44 H 5.515672 4.167306 9.335146 0.000000 45 H 11.601651 9.297592 2.271433 10.387092 0.000000 46 H 8.400223 7.998427 4.771066 7.636334 4.294261 47 H 13.148888 11.253808 4.707475 11.655057 2.462725 48 H 10.447393 10.229819 6.321813 9.306362 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470618253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2499 999. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000370 -0.000003092 -0.000001844 2 9 0.000000215 -0.000002397 -0.000000630 3 9 -0.000000137 0.000001227 -0.000000319 4 8 -0.000000167 0.000001314 0.000000510 5 7 0.000000081 -0.000001064 0.000002833 6 7 0.000000174 -0.000000219 -0.000001303 7 7 -0.000000392 0.000000216 0.000003864 8 7 -0.000000243 -0.000001061 0.000004745 9 7 -0.000000218 0.000002736 0.000000087 10 6 -0.000000009 -0.000000011 0.000000170 11 6 0.000000146 -0.000000461 -0.000001683 12 6 0.000000008 -0.000001326 0.000001336 13 6 -0.000000071 0.000000296 -0.000000096 14 6 0.000000072 0.000001046 -0.000002819 15 6 0.000000147 -0.000001096 -0.000001588 16 6 0.000000148 -0.000000897 -0.000000313 17 6 -0.000000163 0.000001918 0.000000232 18 6 0.000000228 -0.000001076 -0.000001297 19 6 0.000000087 -0.000000626 -0.000000468 20 6 -0.000000229 0.000002232 0.000000094 21 6 0.000000058 -0.000002202 0.000003342 22 6 0.000000389 -0.000002753 -0.000001661 23 6 -0.000000022 0.000000966 -0.000000166 24 6 0.000000036 -0.000000299 -0.000001029 25 6 -0.000000300 0.000000113 0.000004701 26 6 0.000000155 -0.000001104 -0.000001288 27 6 -0.000000086 0.000001302 -0.000000460 28 6 0.000000106 -0.000000336 -0.000000980 29 6 -0.000000202 0.000002081 -0.000000186 30 6 -0.000000051 0.000001271 -0.000000443 31 6 -0.000000264 0.000002083 -0.000000096 32 1 0.000000284 -0.000001419 -0.000002144 33 1 0.000000010 -0.000001419 0.000001548 34 1 0.000000199 -0.000002550 0.000000793 35 1 -0.000000020 0.000002000 -0.000002407 36 1 0.000000048 0.000001492 -0.000002891 37 1 0.000000199 0.000000675 -0.000004049 38 1 -0.000000246 0.000001538 0.000001725 39 1 -0.000000280 0.000002889 0.000000445 40 1 0.000000200 -0.000001618 -0.000000700 41 1 -0.000000338 0.000003442 0.000000291 42 1 0.000000084 -0.000003112 0.000002968 43 1 0.000000448 -0.000003708 -0.000001631 44 1 -0.000000481 0.000001057 0.000005767 45 1 0.000000332 -0.000002364 -0.000001704 46 1 -0.000000137 0.000001938 -0.000000306 47 1 0.000000160 -0.000000971 -0.000001167 48 1 -0.000000326 0.000003349 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001583 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 0.000000030 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 29 DE= 4.09D-12 DEPred=-4.77D-11 R=-8.57D-02 Trust test=-8.57D-02 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00256 0.00281 0.00454 0.00541 Eigenvalues --- 0.00891 0.00920 0.01251 0.01395 0.01501 Eigenvalues --- 0.01579 0.01824 0.01897 0.02056 0.02097 Eigenvalues --- 0.02145 0.02147 0.02153 0.02183 0.02191 Eigenvalues --- 0.02192 0.02201 0.02208 0.02215 0.02234 Eigenvalues --- 0.02255 0.02272 0.02281 0.02291 0.02431 Eigenvalues --- 0.02462 0.02486 0.02508 0.02782 0.03852 Eigenvalues --- 0.04027 0.04888 0.05059 0.05331 0.05611 Eigenvalues --- 0.05644 0.05730 0.05914 0.06708 0.07003 Eigenvalues --- 0.07693 0.08202 0.08377 0.09267 0.12490 Eigenvalues --- 0.13223 0.14694 0.15826 0.15969 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16021 0.16085 0.16118 0.16336 0.17075 Eigenvalues --- 0.17521 0.19001 0.20411 0.20670 0.21986 Eigenvalues --- 0.22443 0.22744 0.23444 0.23872 0.24051 Eigenvalues --- 0.24294 0.24449 0.24879 0.24910 0.24990 Eigenvalues --- 0.25238 0.25425 0.25961 0.26740 0.27571 Eigenvalues --- 0.27875 0.28907 0.29484 0.30320 0.31489 Eigenvalues --- 0.32491 0.32803 0.33694 0.34065 0.34437 Eigenvalues --- 0.34541 0.34578 0.34589 0.34933 0.35146 Eigenvalues --- 0.35445 0.35472 0.35496 0.35532 0.35616 Eigenvalues --- 0.35679 0.35717 0.35918 0.36118 0.36222 Eigenvalues --- 0.37090 0.39747 0.40449 0.42121 0.42595 Eigenvalues --- 0.42881 0.43111 0.44431 0.45898 0.46273 Eigenvalues --- 0.46689 0.46827 0.47269 0.47501 0.47626 Eigenvalues --- 0.48051 0.48994 0.49634 0.50421 0.52484 Eigenvalues --- 0.52951 0.53293 0.54595 0.56868 0.60957 Eigenvalues --- 0.63881 0.65697 1.29559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.06962774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99332 0.00668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 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0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 -0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 -0.00000 0.00000 0.00000 2.10503 A73 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D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.508750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560156 2.612005 2 9 0 -3.552209 -0.911015 1.745669 3 9 0 -6.943077 -0.983047 -1.477792 4 8 0 -0.785011 0.298120 -1.230238 5 7 0 -2.192976 2.003648 0.779000 6 7 0 1.566529 -1.041452 0.239811 7 7 0 -1.985866 2.739942 -0.332060 8 7 0 -3.815932 3.469120 0.763748 9 7 0 8.688769 0.796608 -1.724849 10 6 0 -1.505401 -0.183547 -0.122294 11 6 0 -0.868998 -1.543432 0.285290 12 6 0 -1.379007 0.831677 1.039044 13 6 0 -2.976902 -0.398789 -0.489385 14 6 0 -0.780947 -2.493046 -0.912046 15 6 0 0.495677 -1.356665 0.897394 16 6 0 -3.934028 -0.757206 0.457716 17 6 0 -3.423583 -0.245669 -1.802503 18 6 0 2.664845 -0.936506 1.069397 19 6 0 -5.270649 -0.959317 0.161974 20 6 0 -4.756603 -0.439930 -2.153056 21 6 0 -3.293466 2.441145 1.410245 22 6 0 2.410088 -1.179622 2.391557 23 6 0 -5.655600 -0.793383 -1.159911 24 6 0 3.969119 -0.574428 0.483279 25 6 0 -2.982700 3.607689 -0.296122 26 6 0 5.153934 -0.668112 1.225143 27 6 0 4.027184 -0.127001 -0.842678 28 6 0 6.370080 -0.314363 0.662815 29 6 0 5.239198 0.227728 -1.415807 30 6 0 6.414210 0.136017 -0.662033 31 6 0 7.674190 0.501976 -1.251081 32 1 0 -1.523724 -1.975471 1.049597 33 1 0 -0.333113 1.138593 1.117524 34 1 0 -1.706383 0.406867 1.987932 35 1 0 -0.117204 -2.072684 -1.668195 36 1 0 -1.769033 -2.648673 -1.351116 37 1 0 -0.384590 -3.459327 -0.593050 38 1 0 -1.019292 1.235594 -1.346975 39 1 0 -2.698139 0.024322 -2.560905 40 1 0 -5.980149 -1.232944 0.932584 41 1 0 -5.100877 -0.322045 -3.173283 42 1 0 -3.660529 1.989057 2.321191 43 1 0 3.088551 -1.148536 3.231064 44 1 0 -3.105043 4.364404 -1.057507 45 1 0 5.132295 -1.031891 2.246733 46 1 0 3.108881 -0.059823 -1.414081 47 1 0 7.285563 -0.389937 1.238594 48 1 0 5.282063 0.576326 -2.441562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536160 4.239743 6.294795 0.000000 5 N 4.972954 3.358159 6.047886 2.988014 0.000000 6 N 2.561387 5.337237 8.681415 3.079812 4.867980 7 N 5.886534 4.483289 6.304545 2.865531 1.348880 8 N 7.040644 4.496588 5.884330 4.818475 2.186739 9 N 9.346851 12.837525 15.734765 9.499771 11.231143 10 C 3.803266 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568464 2.873866 6.370759 2.405652 1.450408 13 C 4.986785 2.364069 4.129026 2.416387 2.827551 14 C 3.954424 4.152851 6.369617 2.809247 5.007367 15 C 1.745486 4.159755 7.817683 2.984174 4.305180 16 C 5.219140 1.352134 3.584909 3.725481 3.279757 17 C 6.216646 3.612307 3.610541 2.754134 3.638404 18 C 2.535674 6.253779 9.939945 4.325983 5.685706 19 C 6.529118 2.337405 2.342309 4.862134 4.316476 20 C 7.368813 4.107621 2.351941 4.143652 4.597849 21 C 5.815153 3.378822 5.778019 4.225761 1.341996 22 C 1.715946 6.003191 10.123843 5.050721 5.824237 23 C 7.474331 3.588939 1.339634 4.991889 4.855154 24 C 3.982022 7.633957 11.094539 5.128278 6.686205 25 C 7.007690 4.991186 6.177037 4.081134 2.086264 26 C 4.701166 8.725072 12.399304 6.498737 7.830353 27 C 4.971838 8.047448 11.021924 4.846458 6.771993 28 C 6.076209 9.999020 13.500722 7.426582 8.872012 29 C 6.289647 9.411722 12.242453 6.027478 7.950363 30 C 6.757451 10.306446 13.428883 7.223429 8.924588 31 C 8.191465 11.705088 14.694257 8.461683 10.185146 32 H 2.791064 2.394229 6.061517 3.303417 4.044071 33 H 3.270016 3.867563 7.411387 2.534284 2.078944 34 H 3.209300 2.280916 6.431646 3.349234 2.061067 35 H 4.397427 4.980282 6.914920 2.501696 5.187878 36 H 4.821208 3.973569 5.437011 3.109099 5.134317 37 H 3.894846 4.690129 7.066009 3.832069 5.915816 38 H 5.159969 4.537406 6.326984 0.973331 2.547000 39 H 6.416327 4.488972 4.495267 2.346422 3.915085 40 H 6.945646 2.580627 2.607603 5.831930 4.984155 41 H 8.321794 5.190506 2.589462 4.773544 5.430036 42 H 5.669839 2.958610 5.834449 4.872424 2.128915 43 H 2.452486 6.809002 11.083062 6.082804 6.621435 44 H 7.964816 5.990643 6.595634 4.684768 3.126946 45 H 4.427670 8.699787 12.636815 6.990906 8.064014 46 H 4.900799 7.421501 10.094467 3.914629 6.097311 47 H 6.778662 10.862134 14.497750 8.467747 9.786888 48 H 7.115442 9.888855 12.361818 6.193069 8.263503 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042063 2.254249 0.000000 9 N 7.613453 10.939116 13.027010 0.000000 10 C 3.209964 2.970124 4.411984 10.365809 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581001 2.426866 3.601457 10.440329 1.547696 13 C 4.646235 3.295229 4.151510 11.791659 1.531796 14 C 2.990743 5.401146 6.896872 10.057733 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080334 4.239037 12.903989 2.561977 17 C 5.450278 3.625342 4.532024 12.157362 2.550762 18 C 1.380407 6.091753 7.842412 6.862883 4.402047 19 C 6.838115 4.971759 4.699936 14.195378 3.854831 20 C 6.787462 4.593974 4.967221 13.508902 3.841881 21 C 6.092450 2.198801 1.321991 12.494290 3.526310 22 C 2.315317 6.488874 7.938758 7.763512 4.758430 23 C 7.360700 5.161072 5.025313 14.443273 4.321192 24 C 2.459639 6.863794 8.777013 5.388012 5.521763 25 C 6.526654 1.322102 1.355286 12.089940 4.072604 26 C 3.738949 8.063279 9.888785 4.831451 6.811544 27 C 2.839511 6.681082 8.776511 4.833390 5.579573 28 C 4.876648 8.952117 10.866452 3.508777 7.915599 29 C 4.223789 7.725754 9.861666 3.509797 6.879821 30 C 5.069494 8.800601 10.853489 2.596070 7.944411 31 C 6.473673 9.958402 12.036875 1.157859 9.274102 32 H 3.328335 4.935349 5.914347 10.939699 2.141181 33 H 3.021856 2.719780 4.205537 9.465220 2.158578 34 H 3.983153 3.302077 3.914871 11.045172 2.200462 35 H 2.745702 5.332778 7.092710 9.261815 2.808156 36 H 4.029911 5.488411 6.788949 11.017044 2.767011 37 H 3.216620 6.408052 7.849738 10.085623 3.494075 38 H 3.793323 2.056059 4.155115 9.725325 1.936520 39 H 5.212224 3.584644 4.916240 11.443649 2.722620 40 H 7.580828 5.773858 5.178972 15.045205 4.715652 41 H 7.524697 5.210720 5.614645 13.910561 4.717539 42 H 6.390482 3.226154 2.154151 13.049810 3.916044 43 H 3.357917 7.318867 8.665002 7.727037 5.768934 44 H 7.261536 2.101835 2.150317 12.339714 4.910941 45 H 4.091762 8.458435 10.125666 5.636079 7.098660 46 H 2.465321 5.913197 8.071518 5.653778 4.793289 47 H 5.842037 9.910726 11.762695 3.486957 8.898070 48 H 4.859235 7.871088 10.070540 3.488244 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491654 17 C 3.545275 3.662698 1.395439 3.581500 4.887162 18 C 3.670316 4.413630 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864491 5.826599 20 C 4.719823 4.818158 2.436562 4.643408 6.142646 21 C 4.797960 2.528503 3.431330 6.004334 5.389247 22 C 3.914220 4.497984 6.158667 4.777193 2.434920 23 C 5.055960 5.075969 2.789396 5.168417 6.510606 24 C 4.938172 5.557739 7.015991 5.309534 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178058 26 C 6.158345 6.705470 8.314002 6.566641 4.720263 27 C 5.220266 5.804037 7.018254 5.359206 4.124495 28 C 7.352373 7.842405 9.418108 7.639636 5.970765 29 C 6.583373 7.084610 8.291868 6.625597 5.510190 30 C 7.534128 8.006987 9.407912 7.664513 6.299916 31 C 8.917969 9.344183 10.716217 8.976326 7.720202 32 H 1.095212 2.810896 2.639340 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184317 2.638497 34 H 2.721005 1.089966 2.898344 4.204259 3.024630 35 H 2.159029 4.166126 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761480 3.748617 39 H 3.728865 3.918108 2.132587 3.568123 4.905855 40 H 5.161323 5.044254 3.425975 5.658818 6.477104 41 H 5.600207 5.738214 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750799 6.231778 5.522237 43 H 4.949314 5.355863 7.154968 5.826326 3.494614 44 H 6.457982 4.455882 4.798666 7.242045 7.036864 45 H 6.334386 6.879568 8.581738 6.861434 4.839878 46 H 4.573016 5.191699 6.164958 4.615558 3.722036 47 H 8.290730 8.752539 10.406929 8.609117 6.866843 48 H 7.054406 7.519953 8.542385 6.965669 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398099 4.190185 6.857563 4.126812 4.810247 22 C 6.645749 7.245283 1.368252 8.000831 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744993 1.475048 9.253361 9.116281 25 C 4.530519 4.160761 7.376253 5.128558 4.793554 26 C 9.120742 9.105982 2.508358 10.482703 10.472968 27 C 8.091296 7.513273 2.483404 9.388917 8.886502 28 C 10.315659 10.099423 3.779040 11.669336 11.478153 29 C 9.414258 8.684320 3.762842 10.693707 10.045165 30 C 10.446900 9.911031 4.266837 11.764977 11.284588 31 C 11.800688 11.136588 5.705031 13.103471 12.499014 32 H 2.764788 3.838770 4.315548 3.982448 4.802747 33 H 4.122619 4.471437 3.646382 5.449181 5.723259 34 H 2.942623 4.212122 4.664331 4.231380 5.212359 35 H 4.562688 3.779969 4.065108 5.580959 4.942166 36 H 3.396575 2.952238 5.333823 4.171891 3.800951 37 H 4.583020 4.585395 4.292716 5.540188 5.537587 38 H 3.965331 2.860466 4.912202 5.016832 4.174284 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330060 4.696275 7.080696 3.993447 5.207710 43 H 7.560503 8.280087 2.212981 8.906814 9.541347 44 H 5.404999 4.680734 8.118804 5.875287 5.197067 45 H 9.245228 9.498289 2.735604 10.610030 10.839690 46 H 7.320692 6.546640 2.670843 8.573772 7.909261 47 H 11.252728 11.133503 4.656008 12.615141 12.510778 48 H 9.752971 8.767688 4.633069 10.977082 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758943 8.821418 0.000000 24 C 7.918212 2.537392 9.766433 0.000000 25 C 2.090236 7.695721 5.221107 8.150175 0.000000 26 C 9.003350 3.025038 11.070239 1.401045 9.316734 27 C 8.078549 3.766070 9.710870 1.400616 7.961476 28 C 10.076488 4.406672 12.172459 2.421670 10.187078 29 C 9.257005 4.947780 10.945536 2.421381 8.959768 30 C 10.190531 5.204644 12.115774 2.791943 10.024386 31 C 11.451310 6.618712 13.392891 4.230154 11.141216 32 H 4.771640 4.231916 4.832354 5.696926 5.925474 33 H 3.247463 3.810831 6.103122 4.673961 3.887819 34 H 2.644020 4.430033 5.190936 5.953003 4.134144 35 H 6.319817 4.864807 5.706908 4.855063 6.508478 36 H 5.987925 5.799203 4.310923 6.371333 6.459726 37 H 6.876795 4.681363 5.933981 5.332533 7.535320 38 H 3.771933 5.618766 5.064296 5.613399 3.253628 39 H 4.686734 7.215978 3.373129 7.353767 4.248616 40 H 4.576609 8.516309 2.162656 9.981154 5.824615 41 H 5.648954 9.387091 2.140922 9.782585 5.311077 42 H 1.081176 6.848202 4.882657 8.255962 3.151150 43 H 7.545285 1.079838 9.791167 2.941992 8.480731 44 H 3.134362 8.546867 5.754876 8.764124 1.080414 45 H 9.151784 2.730057 11.315510 2.161485 9.687361 46 H 7.431131 4.028044 8.798797 2.145881 7.197766 47 H 10.952641 5.071803 13.167737 3.406368 11.125358 48 H 9.584032 5.889876 11.097351 3.406282 9.060816 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777842 4.945332 6.873910 6.188545 7.049706 34 H 6.985799 6.416475 8.216165 7.736836 8.546327 35 H 6.174878 4.652215 7.114081 5.834949 6.967789 36 H 7.647693 6.341408 8.703452 7.575828 8.671493 37 H 6.463123 5.534478 7.556029 6.774828 7.691225 38 H 6.953316 5.251466 7.813094 6.339497 7.545539 39 H 8.744637 6.942994 9.630144 8.022091 9.308764 40 H 11.152239 10.223569 12.387281 11.555183 12.571277 41 H 11.163650 9.422911 12.095395 10.502768 11.794636 42 H 9.271280 8.578386 10.424446 9.811859 10.669290 43 H 2.918961 4.303480 4.249727 5.302150 5.278853 44 H 9.937174 8.431343 10.706462 9.320238 10.423619 45 H 1.084642 3.403609 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374513 3.334602 0.000000 34 H 9.924484 2.566977 1.782948 0.000000 35 H 8.216365 3.061722 4.256659 4.694776 0.000000 36 H 9.955453 2.505354 4.743356 4.526531 1.777876 37 H 9.003824 2.489527 4.906076 4.832811 1.774883 38 H 8.724907 4.038434 2.560079 3.504352 3.444075 39 H 10.465610 4.291171 4.512847 4.671385 3.443195 40 H 13.936258 4.519376 6.127594 4.697639 6.468643 41 H 12.945123 5.776033 6.578455 6.220293 5.492452 42 H 11.976994 4.679783 3.639203 2.536350 6.705825 43 H 6.621321 5.168723 4.626639 5.191921 5.927364 44 H 11.451973 6.865456 4.777051 5.185851 7.122937 45 H 4.587883 6.828329 5.988055 6.993177 6.630772 46 H 4.602633 5.585737 4.437628 5.914242 3.811011 47 H 2.673017 8.952831 7.771441 9.058228 8.129084 48 H 2.673021 8.063412 6.671839 8.275718 6.063615 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797242 0.000000 39 H 3.077617 4.621771 2.399862 0.000000 40 H 4.995305 6.212457 5.991675 4.955479 0.000000 41 H 4.453614 6.224428 4.735080 2.503623 4.296627 42 H 6.210646 6.993530 4.582497 5.349882 4.205966 43 H 6.844187 5.659179 6.596732 8.270929 9.355824 44 H 7.145235 8.296225 3.771419 4.611084 6.599773 45 H 7.949014 6.662795 7.476513 9.249036 11.191685 46 H 5.522694 4.943183 4.327172 5.919778 9.460101 47 H 9.684740 8.462111 8.848623 10.690281 13.295993 48 H 7.829920 7.198225 6.429606 8.000161 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429069 7.498162 0.000000 44 H 5.515675 4.167306 9.335146 0.000000 45 H 11.601649 9.297603 2.271432 10.387095 0.000000 46 H 8.400219 7.998442 4.771066 7.636347 4.294261 47 H 13.148885 11.253825 4.707475 11.655065 2.462725 48 H 10.447389 10.229838 6.321813 9.306380 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466710705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2471 698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 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 0.000000383 -0.000003138 -0.000001839 2 9 0.000000275 -0.000002407 -0.000000641 3 9 -0.000000172 0.000001248 -0.000000309 4 8 -0.000000161 0.000001508 0.000000550 5 7 -0.000000149 -0.000000993 0.000002605 6 7 0.000000149 -0.000000145 -0.000001329 7 7 -0.000000306 0.000000021 0.000003769 8 7 -0.000000292 -0.000001076 0.000004865 9 7 -0.000000223 0.000002800 0.000000111 10 6 -0.000000072 -0.000000043 0.000000178 11 6 0.000000107 -0.000000374 -0.000001652 12 6 -0.000000048 -0.000001326 0.000001262 13 6 -0.000000162 0.000000315 -0.000000043 14 6 0.000000064 0.000001024 -0.000002845 15 6 0.000000194 -0.000001150 -0.000001577 16 6 0.000000200 -0.000000839 -0.000000373 17 6 -0.000000125 0.000001880 0.000000265 18 6 0.000000213 -0.000001154 -0.000001294 19 6 0.000000062 -0.000000604 -0.000000482 20 6 -0.000000215 0.000002237 0.000000066 21 6 0.000000262 -0.000002224 0.000003544 22 6 0.000000385 -0.000002746 -0.000001610 23 6 -0.000000014 0.000000953 -0.000000132 24 6 0.000000027 -0.000000308 -0.000001055 25 6 -0.000000179 0.000000033 0.000004670 26 6 0.000000190 -0.000001138 -0.000001273 27 6 -0.000000088 0.000001313 -0.000000487 28 6 0.000000108 -0.000000302 -0.000001049 29 6 -0.000000126 0.000002096 -0.000000134 30 6 0.000000024 0.000001311 -0.000000476 31 6 -0.000000389 0.000001999 -0.000000057 32 1 0.000000275 -0.000001437 -0.000002118 33 1 -0.000000001 -0.000001399 0.000001530 34 1 0.000000214 -0.000002568 0.000000773 35 1 -0.000000025 0.000001985 -0.000002384 36 1 0.000000064 0.000001492 -0.000002884 37 1 0.000000199 0.000000672 -0.000004043 38 1 -0.000000189 0.000001541 0.000001725 39 1 -0.000000315 0.000002848 0.000000447 40 1 0.000000198 -0.000001604 -0.000000692 41 1 -0.000000344 0.000003440 0.000000281 42 1 0.000000072 -0.000003058 0.000002966 43 1 0.000000435 -0.000003686 -0.000001634 44 1 -0.000000500 0.000001052 0.000005754 45 1 0.000000332 -0.000002362 -0.000001709 46 1 -0.000000143 0.000001924 -0.000000315 47 1 0.000000150 -0.000000960 -0.000001154 48 1 -0.000000341 0.000003350 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005754 RMS 0.000001583 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 0.000000069 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 30 DE= 2.77D-11 DEPred=-1.51D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00256 0.00342 0.00482 0.00571 Eigenvalues --- 0.00861 0.00931 0.01251 0.01400 0.01500 Eigenvalues --- 0.01578 0.01831 0.01929 0.02022 0.02097 Eigenvalues --- 0.02140 0.02150 0.02154 0.02185 0.02188 Eigenvalues --- 0.02198 0.02201 0.02209 0.02215 0.02236 Eigenvalues --- 0.02259 0.02272 0.02281 0.02298 0.02423 Eigenvalues --- 0.02489 0.02497 0.02528 0.02774 0.03702 Eigenvalues --- 0.04024 0.04905 0.05093 0.05307 0.05609 Eigenvalues --- 0.05644 0.05730 0.05881 0.06593 0.07027 Eigenvalues --- 0.07662 0.08197 0.08378 0.09255 0.12490 Eigenvalues --- 0.13530 0.14690 0.15846 0.15970 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16021 0.16093 0.16116 0.16341 0.17081 Eigenvalues --- 0.17529 0.19201 0.20240 0.20561 0.21989 Eigenvalues --- 0.22440 0.22736 0.23454 0.23921 0.24045 Eigenvalues --- 0.24299 0.24456 0.24908 0.24929 0.24989 Eigenvalues --- 0.25228 0.25468 0.25964 0.26688 0.27591 Eigenvalues --- 0.28014 0.28961 0.29490 0.30503 0.31489 Eigenvalues --- 0.32524 0.32715 0.33756 0.34057 0.34469 Eigenvalues --- 0.34549 0.34575 0.34614 0.34927 0.35147 Eigenvalues --- 0.35452 0.35479 0.35500 0.35539 0.35617 Eigenvalues --- 0.35670 0.35716 0.35916 0.36115 0.36234 Eigenvalues --- 0.37074 0.39662 0.40443 0.42119 0.42574 Eigenvalues --- 0.42743 0.43098 0.44449 0.45925 0.46322 Eigenvalues --- 0.46688 0.46851 0.47267 0.47502 0.47621 Eigenvalues --- 0.48007 0.49187 0.49659 0.50362 0.52438 Eigenvalues --- 0.52944 0.53168 0.54632 0.56859 0.60815 Eigenvalues --- 0.64268 0.65600 1.29678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.08669213D-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= 1.24458734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.014729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751436 -1.560214 2.611981 2 9 0 -3.552181 -0.910999 1.745683 3 9 0 -6.943112 -0.983004 -1.477712 4 8 0 -0.785020 0.298075 -1.230283 5 7 0 -2.192928 2.003641 0.778964 6 7 0 1.566520 -1.041476 0.239798 7 7 0 -1.985839 2.739912 -0.332115 8 7 0 -3.815849 3.469151 0.763746 9 7 0 8.688750 0.796718 -1.724783 10 6 0 -1.505398 -0.183573 -0.122321 11 6 0 -0.869007 -1.543462 0.285263 12 6 0 -1.378972 0.831661 1.039005 13 6 0 -2.976909 -0.398798 -0.489386 14 6 0 -0.780959 -2.493074 -0.912075 15 6 0 0.495668 -1.356706 0.897372 16 6 0 -3.934022 -0.757193 0.457736 17 6 0 -3.423612 -0.245683 -1.802497 18 6 0 2.664831 -0.936535 1.069390 19 6 0 -5.270652 -0.959287 0.162021 20 6 0 -4.756643 -0.439926 -2.153023 21 6 0 -3.293386 2.441171 1.410239 22 6 0 2.410071 -1.179674 2.391545 23 6 0 -5.655625 -0.793357 -1.159857 24 6 0 3.969105 -0.574434 0.483285 25 6 0 -2.982654 3.607681 -0.296157 26 6 0 5.153915 -0.668100 1.225160 27 6 0 4.027175 -0.126998 -0.842670 28 6 0 6.370059 -0.314323 0.662848 29 6 0 5.239189 0.227759 -1.415783 30 6 0 6.414194 0.136068 -0.661997 31 6 0 7.674171 0.502059 -1.251028 32 1 0 -1.523738 -1.975499 1.049567 33 1 0 -0.333072 1.138563 1.117463 34 1 0 -1.706336 0.406864 1.987902 35 1 0 -0.117203 -2.072719 -1.668217 36 1 0 -1.769044 -2.648684 -1.351154 37 1 0 -0.384620 -3.459362 -0.593079 38 1 0 -1.019288 1.235552 -1.347023 39 1 0 -2.698178 0.024291 -2.560914 40 1 0 -5.980140 -1.232897 0.932649 41 1 0 -5.100935 -0.322043 -3.173245 42 1 0 -3.660430 1.989108 2.321205 43 1 0 3.088530 -1.148594 3.231055 44 1 0 -3.105006 4.364388 -1.057549 45 1 0 5.132272 -1.031884 2.246748 46 1 0 3.108878 -0.059833 -1.414082 47 1 0 7.285537 -0.389881 1.238637 48 1 0 5.282057 0.576365 -2.441535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437687 0.000000 3 F 8.732974 4.679090 0.000000 4 O 4.536180 4.239742 6.294798 0.000000 5 N 4.972956 3.358160 6.047883 2.988014 0.000000 6 N 2.561387 5.337210 8.681422 3.079817 4.867944 7 N 5.886549 4.483283 6.304526 2.865526 1.348880 8 N 7.040638 4.496602 5.884352 4.818485 2.186739 9 N 9.346850 12.837477 15.734788 9.499763 11.231043 10 C 3.803268 2.864944 5.660822 1.406595 2.463517 11 C 2.835442 3.119657 6.349563 2.386460 3.818173 12 C 3.568467 2.873864 6.370756 2.405652 1.450408 13 C 4.986775 2.364069 4.129025 2.416389 2.827552 14 C 3.954420 4.152868 6.369646 2.809232 5.007366 15 C 1.745485 4.159731 7.817680 2.984187 4.305170 16 C 5.219112 1.352134 3.584909 3.725482 3.279756 17 C 6.216642 3.612307 3.610541 2.754137 3.638404 18 C 2.535674 6.253739 9.939942 4.325994 5.685666 19 C 6.529086 2.337405 2.342309 4.862136 4.316474 20 C 7.368802 4.107621 2.351941 4.143656 4.597847 21 C 5.815140 3.378837 5.778039 4.225768 1.341995 22 C 1.715947 6.003147 10.123827 5.050741 5.824217 23 C 7.474307 3.588939 1.339635 4.991891 4.855151 24 C 3.982022 7.633915 11.094544 5.128283 6.686145 25 C 7.007698 4.991186 6.177030 4.081137 2.086264 26 C 4.701165 8.725024 12.399304 6.498741 7.830286 27 C 4.971839 8.047413 11.021942 4.846457 6.771927 28 C 6.076207 9.998970 13.500728 7.426583 8.871932 29 C 6.289647 9.411685 12.242477 6.027474 7.950284 30 C 6.757450 10.306401 13.428900 7.223426 8.924503 31 C 8.191463 11.705041 14.694277 8.461676 10.185051 32 H 2.791060 2.394225 6.061501 3.303416 4.044081 33 H 3.270037 3.867561 7.411384 2.534283 2.078943 34 H 3.209286 2.280915 6.431643 3.349234 2.061067 35 H 4.397419 4.980299 6.914969 2.501685 5.187874 36 H 4.821206 3.973603 5.437047 3.109067 5.134316 37 H 3.894843 4.690139 7.066027 3.832059 5.915815 38 H 5.159989 4.537406 6.326987 0.973331 2.547000 39 H 6.416334 4.488972 4.495268 2.346425 3.915084 40 H 6.945604 2.580626 2.607604 5.831931 4.984152 41 H 8.321788 5.190507 2.589463 4.773548 5.430033 42 H 5.669815 2.958642 5.834486 4.872437 2.128916 43 H 2.452487 6.808951 11.083039 6.082826 6.621415 44 H 7.964829 5.990641 6.595620 4.684770 3.126946 45 H 4.427668 8.699735 12.636807 6.990914 8.063954 46 H 4.900802 7.421475 10.094493 3.914629 6.097255 47 H 6.778660 10.862080 14.497752 8.467747 9.786805 48 H 7.115442 9.888822 12.361850 6.193060 8.263421 6 7 8 9 10 6 N 0.000000 7 N 5.219697 0.000000 8 N 7.042029 2.254249 0.000000 9 N 7.613455 10.939030 13.026882 0.000000 10 C 3.209955 2.970118 4.411994 10.365785 0.000000 11 C 2.487136 4.469425 5.834305 10.043278 1.555769 12 C 3.580963 2.426867 3.601457 10.440247 1.547696 13 C 4.646234 3.295217 4.151529 11.791652 1.531797 14 C 2.990753 5.401132 6.896888 10.057764 2.546040 15 C 1.295569 4.944875 6.472706 8.867893 2.533827 16 C 5.512193 4.080322 4.239056 12.903968 2.561976 17 C 5.450291 3.625326 4.532046 12.157383 2.550764 18 C 1.380406 6.091733 7.842366 6.862883 4.402038 19 C 6.838108 4.971744 4.699956 14.195368 3.854831 20 C 6.787477 4.593956 4.967244 13.508932 3.841882 21 C 6.092409 2.198801 1.321992 12.494166 3.526319 22 C 2.315317 6.488876 7.938727 7.763510 4.758428 23 C 7.360704 5.161053 5.025335 14.443288 4.321192 24 C 2.459640 6.863754 8.776944 5.388012 5.521749 25 C 6.526629 1.322103 1.355285 12.089837 4.072605 26 C 3.738950 8.063233 9.888701 4.831451 6.811528 27 C 2.839512 6.681031 8.776439 4.833390 5.579558 28 C 4.876650 8.952058 10.866351 3.508777 7.915581 29 C 4.223790 7.725689 9.861576 3.509796 6.879803 30 C 5.069496 8.800533 10.853385 2.596069 7.944392 31 C 6.473675 9.958322 12.036757 1.157859 9.274080 32 H 3.328336 4.935350 5.914362 10.939704 2.141181 33 H 3.021807 2.719786 4.205531 9.465119 2.158578 34 H 3.983107 3.302077 3.914869 11.045082 2.200462 35 H 2.745707 5.332765 7.092725 9.261840 2.808158 36 H 4.029917 5.488388 6.788970 11.017071 2.767003 37 H 3.216645 6.408042 7.849751 10.085683 3.494073 38 H 3.793318 2.056054 4.155125 9.725291 1.936521 39 H 5.212245 3.584630 4.916260 11.443683 2.722621 40 H 7.580816 5.773845 5.178990 15.045186 4.715651 41 H 7.524719 5.210701 5.614668 13.910610 4.717541 42 H 6.390438 3.226154 2.154150 13.049676 3.916060 43 H 3.357917 7.318872 8.664966 7.727032 5.768932 44 H 7.261517 2.101835 2.150317 12.339617 4.910941 45 H 4.091763 8.458397 10.125585 5.636079 7.098646 46 H 2.465321 5.913152 8.071462 5.653776 4.793276 47 H 5.842039 9.910665 11.762586 3.486959 8.898051 48 H 4.859235 7.871016 10.070448 3.488244 7.212891 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530497 0.000000 14 C 1.530730 3.901050 3.063797 0.000000 15 C 1.507280 2.885010 3.859984 2.489018 0.000000 16 C 3.168956 3.064411 1.393397 3.851165 4.491642 17 C 3.545276 3.662698 1.395438 3.581513 4.887169 18 C 3.670316 4.413590 5.877769 4.268780 2.216168 19 C 4.441951 4.372845 2.449436 4.864517 5.826588 20 C 4.719825 4.818157 2.436561 4.643429 6.142651 21 C 4.797967 2.528502 3.431349 6.004349 5.389233 22 C 3.914220 4.497964 6.158660 4.777196 2.434920 23 C 5.055961 5.075967 2.789395 5.168443 6.510603 24 C 4.938172 5.557684 7.015985 5.309549 3.584436 25 C 5.598198 3.472858 4.011140 6.515062 6.178055 26 C 6.158348 6.705411 8.313993 6.566661 4.720263 27 C 5.220268 5.803977 7.018253 5.359224 4.124496 28 C 7.352376 7.842337 9.418100 7.639660 5.970766 29 C 6.583375 7.084541 8.291866 6.625619 5.510191 30 C 7.534132 8.006915 9.407906 7.664539 6.299918 31 C 8.917973 9.344104 10.716210 8.976355 7.720204 32 H 1.095212 2.810910 2.639331 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184306 2.638487 34 H 2.721005 1.089966 2.898345 4.204263 3.024608 35 H 2.159029 4.166117 3.517040 1.090422 2.733228 36 H 2.170125 4.240025 2.695100 1.092390 3.442963 37 H 2.162588 4.697372 4.012202 1.092042 2.723512 38 H 3.226431 2.446554 2.690524 3.761467 3.748626 39 H 3.728866 3.918108 2.132586 3.568126 4.905868 40 H 5.161322 5.044251 3.425975 5.658846 6.477088 41 H 5.600210 5.738213 3.423517 5.337457 6.997314 42 H 4.941270 2.861603 3.750829 6.231806 5.522220 43 H 4.949314 5.355844 7.154958 5.826328 3.494613 44 H 6.457981 4.455883 4.798662 7.242040 7.036866 45 H 6.334388 6.879515 8.581727 6.861453 4.839878 46 H 4.573018 5.191646 6.164962 4.615572 3.722038 47 H 8.290733 8.752470 10.406918 8.609143 6.866844 48 H 7.054408 7.519882 8.542385 6.965692 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629566 6.767137 0.000000 19 C 1.383788 2.789287 7.987222 0.000000 20 C 2.755618 1.391966 8.106099 2.427627 0.000000 21 C 3.398119 4.190204 6.857509 4.126832 4.810267 22 C 6.645722 7.245288 1.368252 8.000804 8.518340 23 C 2.362590 2.386381 8.615104 1.386758 1.385446 24 C 7.905281 7.745007 1.475048 9.253347 9.116298 25 C 4.530517 4.160760 7.376225 5.128553 4.793549 26 C 9.120717 9.105993 2.508358 10.482683 10.472981 27 C 8.091283 7.513294 2.483405 9.388913 8.886529 28 C 10.315634 10.099438 3.779040 11.669318 11.478171 29 C 9.414245 8.684343 3.762842 10.693704 10.045196 30 C 10.446880 9.911050 4.266838 11.764967 11.284615 31 C 11.800667 11.136608 5.705032 13.103461 12.499043 32 H 2.764778 3.838757 4.315547 3.982435 4.802733 33 H 4.122618 4.471437 3.646336 5.449178 5.723259 34 H 2.942621 4.212123 4.664278 4.231378 5.212359 35 H 4.562717 3.780004 4.065110 5.580998 4.942211 36 H 3.396608 2.952240 5.333829 4.171932 3.800967 37 H 4.583032 4.585400 4.292739 5.540204 5.537599 38 H 3.965333 2.860470 4.912203 5.016834 4.174288 39 H 3.354143 1.083668 6.547072 3.872909 2.149221 40 H 2.153703 3.871879 8.651130 1.082637 3.412788 41 H 3.838628 2.167531 8.870437 3.399836 1.083183 42 H 3.330096 4.696306 7.080632 3.993485 5.207745 43 H 7.560472 8.280090 2.212982 8.906780 9.541344 44 H 5.404993 4.680727 8.118785 5.875278 5.197057 45 H 9.245199 9.498297 2.735604 10.610004 10.839697 46 H 7.320687 6.546666 2.670845 8.573776 7.909293 47 H 11.252699 11.133516 4.656007 12.615119 12.510794 48 H 9.752962 8.767714 4.633069 10.977085 10.094136 21 22 23 24 25 21 C 0.000000 22 C 6.826632 0.000000 23 C 4.758963 8.821403 0.000000 24 C 7.918137 2.537392 9.766435 0.000000 25 C 2.090236 7.695712 5.221100 8.150126 0.000000 26 C 9.003261 3.025035 11.070237 1.401045 9.316676 27 C 8.078472 3.766072 9.710883 1.400616 7.961420 28 C 10.076384 4.406669 12.172461 2.421670 10.187004 29 C 9.256912 4.947780 10.945553 2.421381 8.959695 30 C 10.190426 5.204642 12.115784 2.791943 10.024305 31 C 11.451193 6.618709 13.392904 4.230153 11.141121 32 H 4.771657 4.231915 4.832339 5.696927 5.925479 33 H 3.247456 3.810819 6.103120 4.673892 3.887820 34 H 2.644017 4.429993 5.190934 5.952936 4.134143 35 H 6.319828 4.864804 5.706953 4.855073 6.508479 36 H 5.987948 5.799206 4.310956 6.371344 6.459719 37 H 6.876808 4.681374 5.933996 5.332568 7.535319 38 H 3.771940 5.618782 5.064298 5.613389 3.253632 39 H 4.686751 7.215996 3.373129 7.353793 4.248616 40 H 4.576627 8.516271 2.162657 9.981131 5.824610 41 H 5.648974 9.387099 2.140922 9.782613 5.311072 42 H 1.081176 6.848146 4.882695 8.255876 3.151149 43 H 7.545240 1.079837 9.791146 2.941991 8.480722 44 H 3.134362 8.546867 5.754863 8.764084 1.080414 45 H 9.151698 2.730052 11.315501 2.161486 9.687308 46 H 7.431069 4.028048 8.798818 2.145881 7.197720 47 H 10.952531 5.071798 13.167735 3.406368 11.125279 48 H 9.583939 5.889876 11.097374 3.406281 9.060738 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408259 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455628 2.455917 1.438210 32 H 6.806701 6.148996 8.075958 7.527913 8.390408 33 H 5.777772 4.945252 6.873829 6.188456 7.049615 34 H 6.985726 6.416408 8.216085 7.736761 8.546246 35 H 6.174891 4.652228 7.114099 5.834969 6.967810 36 H 7.647710 6.341420 8.703474 7.575845 8.671515 37 H 6.463165 5.534516 7.556078 6.774874 7.691277 38 H 6.953305 5.251448 7.813076 6.339472 7.545515 39 H 8.744662 6.943027 9.630173 8.022126 9.308797 40 H 11.152208 10.223557 12.387252 11.555172 12.571257 41 H 11.163676 9.422951 12.095428 10.502814 11.794678 42 H 9.271178 8.578302 10.424330 9.811760 10.669175 43 H 2.918955 4.303480 4.249721 5.302149 5.278850 44 H 9.937125 8.431294 10.706398 9.320172 10.423547 45 H 1.084642 3.403610 2.134421 3.874566 3.386478 46 H 3.393783 1.083648 3.874753 2.149636 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799621 0.000000 33 H 8.374415 3.334618 0.000000 34 H 9.924397 2.566995 1.782948 0.000000 35 H 8.216389 3.061722 4.256636 4.694771 0.000000 36 H 9.955477 2.505357 4.743345 4.526543 1.777876 37 H 9.003881 2.489524 4.906070 4.832815 1.774883 38 H 8.724876 4.038435 2.560076 3.504352 3.444065 39 H 10.465643 4.291158 4.512847 4.671385 3.443223 40 H 13.936239 4.519364 6.127590 4.697635 6.468681 41 H 12.945169 5.776018 6.578454 6.220292 5.492499 42 H 11.976867 4.679810 3.639194 2.536349 6.705847 43 H 6.621316 5.168721 4.626631 5.191880 5.927360 44 H 11.451885 6.865457 4.777053 5.185850 7.122937 45 H 4.587883 6.828332 5.987997 6.993108 6.630783 46 H 4.602631 5.585738 4.437554 5.914185 3.811023 47 H 2.673018 8.952836 7.771360 9.058145 8.129103 48 H 2.673021 8.063414 6.671746 8.275644 6.063636 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955937 4.797233 0.000000 39 H 3.077597 4.621770 2.399866 0.000000 40 H 4.995351 6.212475 5.991677 4.955480 0.000000 41 H 4.453624 6.224439 4.735085 2.503624 4.296628 42 H 6.210690 6.993554 4.582507 5.349909 4.206003 43 H 6.844190 5.659189 6.596751 8.270946 9.355777 44 H 7.145220 8.296221 3.771422 4.611080 6.599764 45 H 7.949031 6.662834 7.476506 9.249057 11.191647 46 H 5.522701 4.943214 4.327155 5.919814 9.460099 47 H 9.684764 8.462163 8.848604 10.690309 13.295958 48 H 7.829936 7.198271 6.429575 8.000199 11.895193 41 42 43 44 45 41 H 0.000000 42 H 6.132329 0.000000 43 H 10.429073 7.498097 0.000000 44 H 5.515663 4.167305 9.335147 0.000000 45 H 11.601668 9.297501 2.271423 10.387053 0.000000 46 H 8.400263 7.998378 4.771070 7.636308 4.294262 47 H 13.148916 11.253699 4.707467 11.654996 2.462724 48 H 10.447442 10.229741 6.321813 9.306307 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486587 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618534 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4482504052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000001 0.000005 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2581. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2581. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2307 2044. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000927 -0.000003630 -0.000001485 2 9 0.000000326 -0.000002427 -0.000000305 3 9 0.000000307 0.000001314 -0.000000224 4 8 -0.000000471 0.000001453 0.000000843 5 7 -0.000000060 -0.000001582 0.000002951 6 7 -0.000000499 -0.000000589 -0.000001404 7 7 -0.000000708 0.000000514 0.000003519 8 7 -0.000000583 -0.000002506 0.000004503 9 7 -0.000000394 0.000002740 0.000000192 10 6 -0.000000021 0.000000514 -0.000000691 11 6 0.000000466 -0.000000867 -0.000001590 12 6 0.000000086 -0.000001575 0.000001046 13 6 0.000000525 0.000000323 0.000000639 14 6 0.000000189 0.000001203 -0.000002680 15 6 0.000000014 -0.000000380 -0.000002250 16 6 0.000000093 -0.000000758 -0.000000994 17 6 -0.000000409 0.000001951 0.000000102 18 6 0.000000790 -0.000001216 -0.000000952 19 6 0.000000088 -0.000000642 -0.000000379 20 6 0.000000215 0.000002258 0.000000151 21 6 -0.000000570 -0.000000654 0.000003799 22 6 -0.000000198 -0.000002243 -0.000001715 23 6 -0.000000779 0.000000772 -0.000000198 24 6 0.000000256 -0.000000385 -0.000000946 25 6 0.000000611 0.000000648 0.000004963 26 6 -0.000000082 -0.000001118 -0.000001337 27 6 0.000000093 0.000001310 -0.000000288 28 6 0.000000291 -0.000000180 -0.000001285 29 6 -0.000000246 0.000002172 -0.000000380 30 6 -0.000000392 0.000001232 -0.000000108 31 6 0.000000238 0.000001993 -0.000000337 32 1 0.000000273 -0.000001421 -0.000002062 33 1 0.000000198 -0.000001454 0.000001543 34 1 0.000000134 -0.000002540 0.000000872 35 1 -0.000000108 0.000001939 -0.000002345 36 1 -0.000000024 0.000001428 -0.000002982 37 1 0.000000183 0.000000574 -0.000004009 38 1 -0.000000364 0.000001354 0.000001793 39 1 -0.000000318 0.000002942 0.000000378 40 1 0.000000148 -0.000001597 -0.000000845 41 1 -0.000000358 0.000003409 0.000000335 42 1 0.000000304 -0.000003318 0.000002871 43 1 0.000000444 -0.000003771 -0.000001566 44 1 -0.000000448 0.000000964 0.000005761 45 1 0.000000291 -0.000002387 -0.000001651 46 1 -0.000000345 0.000001898 -0.000000321 47 1 0.000000114 -0.000000959 -0.000001255 48 1 -0.000000223 0.000003291 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000163 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 31 DE= 3.09D-11 DEPred=-3.01D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00095 0.00263 0.00324 0.00476 0.00577 Eigenvalues --- 0.00912 0.00960 0.01249 0.01400 0.01501 Eigenvalues --- 0.01579 0.01838 0.01930 0.02077 0.02103 Eigenvalues --- 0.02146 0.02152 0.02162 0.02185 0.02196 Eigenvalues --- 0.02199 0.02206 0.02211 0.02224 0.02236 Eigenvalues --- 0.02258 0.02273 0.02281 0.02296 0.02466 Eigenvalues --- 0.02487 0.02513 0.02527 0.02801 0.04021 Eigenvalues --- 0.04662 0.04903 0.05105 0.05355 0.05600 Eigenvalues --- 0.05644 0.05731 0.05897 0.06635 0.07049 Eigenvalues --- 0.07686 0.08203 0.08384 0.09251 0.12482 Eigenvalues --- 0.14350 0.14760 0.15835 0.15970 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16014 0.16095 0.16121 0.16343 0.17085 Eigenvalues --- 0.17554 0.19472 0.20539 0.20874 0.22002 Eigenvalues --- 0.22447 0.22736 0.23446 0.23950 0.24041 Eigenvalues --- 0.24291 0.24459 0.24898 0.24911 0.24993 Eigenvalues --- 0.25223 0.25525 0.25964 0.26642 0.27646 Eigenvalues --- 0.28163 0.28935 0.29479 0.30655 0.31556 Eigenvalues --- 0.32484 0.32716 0.33940 0.34059 0.34472 Eigenvalues --- 0.34557 0.34575 0.34626 0.34924 0.35134 Eigenvalues --- 0.35447 0.35479 0.35498 0.35551 0.35630 Eigenvalues --- 0.35684 0.35714 0.35915 0.36111 0.36254 Eigenvalues --- 0.37061 0.39675 0.40408 0.42123 0.42566 Eigenvalues --- 0.42897 0.43194 0.44460 0.45893 0.46296 Eigenvalues --- 0.46687 0.46851 0.47266 0.47497 0.47621 Eigenvalues --- 0.48020 0.49204 0.49713 0.50370 0.52458 Eigenvalues --- 0.52950 0.53222 0.54650 0.56857 0.60828 Eigenvalues --- 0.63989 0.65564 1.29592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.61038862D-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: 0.28661 0.71339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 0.00000 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1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06744 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 -0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00001 0.00632 D2 -3.13606 0.00000 -0.00000 0.00000 -0.00000 -3.13606 D3 -0.00639 -0.00000 -0.00000 -0.00000 -0.00001 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 0.00000 3.12610 D5 -2.89204 -0.00000 -0.00000 0.00000 -0.00000 -2.89204 D6 -0.81315 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.506880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751445 -1.560189 2.611992 2 9 0 -3.552195 -0.911001 1.745677 3 9 0 -6.943095 -0.983020 -1.477752 4 8 0 -0.785016 0.298098 -1.230261 5 7 0 -2.192950 2.003643 0.778984 6 7 0 1.566525 -1.041467 0.239804 7 7 0 -1.985851 2.739926 -0.332085 8 7 0 -3.815892 3.469130 0.763748 9 7 0 8.688759 0.796668 -1.724814 10 6 0 -1.505399 -0.183560 -0.122308 11 6 0 -0.869002 -1.543448 0.285275 12 6 0 -1.378987 0.831668 1.039024 13 6 0 -2.976905 -0.398793 -0.489385 14 6 0 -0.780954 -2.493061 -0.912062 15 6 0 0.495672 -1.356688 0.897381 16 6 0 -3.934025 -0.757196 0.457726 17 6 0 -3.423597 -0.245677 -1.802501 18 6 0 2.664838 -0.936522 1.069393 19 6 0 -5.270651 -0.959296 0.161998 20 6 0 -4.756622 -0.439928 -2.153040 21 6 0 -3.293425 2.441155 1.410244 22 6 0 2.410078 -1.179647 2.391551 23 6 0 -5.655613 -0.793366 -1.159884 24 6 0 3.969111 -0.574432 0.483282 25 6 0 -2.982676 3.607683 -0.296137 26 6 0 5.153923 -0.668101 1.225154 27 6 0 4.027179 -0.127005 -0.842675 28 6 0 6.370069 -0.314336 0.662833 29 6 0 5.239193 0.227739 -1.415797 30 6 0 6.414201 0.136044 -0.662015 31 6 0 7.674180 0.502019 -1.251054 32 1 0 -1.523732 -1.975486 1.049580 33 1 0 -0.333090 1.138577 1.117491 34 1 0 -1.706355 0.406864 1.987917 35 1 0 -0.117205 -2.072703 -1.668208 36 1 0 -1.769040 -2.648680 -1.351136 37 1 0 -0.384606 -3.459345 -0.593067 38 1 0 -1.019290 1.235574 -1.346998 39 1 0 -2.698158 0.024303 -2.560911 40 1 0 -5.980146 -1.232911 0.932617 41 1 0 -5.100905 -0.322045 -3.173264 42 1 0 -3.660477 1.989078 2.321200 43 1 0 3.088538 -1.148564 3.231060 44 1 0 -3.105026 4.364394 -1.057525 45 1 0 5.132282 -1.031878 2.246744 46 1 0 3.108880 -0.059838 -1.414084 47 1 0 7.285549 -0.389897 1.238619 48 1 0 5.282061 0.576336 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437709 0.000000 3 F 8.732988 4.679090 0.000000 4 O 4.536172 4.239742 6.294795 0.000000 5 N 4.972954 3.358154 6.047884 2.988014 0.000000 6 N 2.561388 5.337225 8.681419 3.079816 4.867962 7 N 5.886542 4.483280 6.304534 2.865528 1.348880 8 N 7.040641 4.496584 5.884332 4.818478 2.186739 9 N 9.346851 12.837500 15.734776 9.499766 11.231089 10 C 3.803268 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349563 2.386461 3.818173 12 C 3.568465 2.873863 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416387 2.827551 14 C 3.954422 4.152863 6.369632 2.809241 5.007367 15 C 1.745486 4.159745 7.817682 2.984182 4.305175 16 C 5.219127 1.352134 3.584909 3.725480 3.279754 17 C 6.216644 3.612306 3.610541 2.754134 3.638406 18 C 2.535674 6.253760 9.939944 4.325990 5.685684 19 C 6.529103 2.337405 2.342309 4.862134 4.316472 20 C 7.368807 4.107621 2.351941 4.143652 4.597850 21 C 5.815146 3.378821 5.778026 4.225764 1.341996 22 C 1.715946 6.003168 10.123834 5.050731 5.824223 23 C 7.474319 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633936 11.094542 5.128281 6.686173 25 C 7.007694 4.991178 6.177028 4.081134 2.086264 26 C 4.701166 8.725047 12.399304 6.498739 7.830315 27 C 4.971839 8.047431 11.021933 4.846459 6.771960 28 C 6.076208 9.998994 13.500725 7.426582 8.871967 29 C 6.289647 9.411703 12.242464 6.027476 7.950324 30 C 6.757451 10.306423 13.428890 7.223427 8.924542 31 C 8.191464 11.705064 14.694266 8.461679 10.185095 32 H 2.791063 2.394231 6.061509 3.303417 4.044075 33 H 3.270028 3.867561 7.411385 2.534282 2.078944 34 H 3.209290 2.280915 6.431647 3.349234 2.061067 35 H 4.397424 4.980293 6.914945 2.501692 5.187877 36 H 4.821207 3.973591 5.437031 3.109085 5.134318 37 H 3.894844 4.690139 7.066020 3.832065 5.915816 38 H 5.159980 4.537404 6.326984 0.973331 2.547000 39 H 6.416330 4.488972 4.495267 2.346423 3.915089 40 H 6.945626 2.580627 2.607603 5.831930 4.984150 41 H 8.321790 5.190506 2.589462 4.773545 5.430037 42 H 5.669824 2.958616 5.834465 4.872429 2.128915 43 H 2.452486 6.808975 11.083049 6.082815 6.621419 44 H 7.964823 5.990634 6.595620 4.684767 3.126946 45 H 4.427669 8.699760 12.636811 6.990910 8.063977 46 H 4.900800 7.421488 10.094480 3.914631 6.097286 47 H 6.778661 10.862106 14.497750 8.467746 9.786839 48 H 7.115443 9.888839 12.361834 6.193066 8.263464 6 7 8 9 10 6 N 0.000000 7 N 5.219709 0.000000 8 N 7.042046 2.254249 0.000000 9 N 7.613454 10.939070 13.026944 0.000000 10 C 3.209960 2.970120 4.411986 10.365796 0.000000 11 C 2.487136 4.469427 5.834298 10.043276 1.555770 12 C 3.580981 2.426866 3.601457 10.440284 1.547696 13 C 4.646235 3.295222 4.151514 11.791654 1.531796 14 C 2.990748 5.401140 6.896877 10.057750 2.546041 15 C 1.295568 4.944875 6.472709 8.867892 2.533827 16 C 5.512200 4.080324 4.239037 12.903978 2.561976 17 C 5.450284 3.625336 4.532032 12.157371 2.550762 18 C 1.380407 6.091742 7.842388 6.862883 4.402042 19 C 6.838112 4.971748 4.699935 14.195372 3.854831 20 C 6.787469 4.593965 4.967228 13.508916 3.841881 21 C 6.092430 2.198801 1.321991 12.494225 3.526313 22 C 2.315317 6.488871 7.938739 7.763512 4.758428 23 C 7.360703 5.161061 5.025316 14.443280 4.321192 24 C 2.459640 6.863773 8.776977 5.388012 5.521755 25 C 6.526642 1.322102 1.355286 12.089885 4.072603 26 C 3.738950 8.063251 9.888739 4.831451 6.811535 27 C 2.839511 6.681058 8.776477 4.833390 5.579565 28 C 4.876649 8.952082 10.866397 3.508777 7.915588 29 C 4.223789 7.725722 9.861622 3.509797 6.879811 30 C 5.069495 8.800565 10.853436 2.596069 7.944400 31 C 6.473674 9.958359 12.036815 1.157859 9.274090 32 H 3.328335 4.935349 5.914351 10.939701 2.141181 33 H 3.021830 2.719782 4.205535 9.465165 2.158578 34 H 3.983127 3.302077 3.914871 11.045122 2.200462 35 H 2.745706 5.332773 7.092715 9.261829 2.808157 36 H 4.029914 5.488401 6.788957 11.017059 2.767009 37 H 3.216631 6.408047 7.849742 10.085655 3.494075 38 H 3.793322 2.056056 4.155118 9.725307 1.936520 39 H 5.212234 3.584641 4.916250 11.443665 2.722620 40 H 7.580823 5.773846 5.178968 15.045195 4.715651 41 H 7.524707 5.210713 5.614654 13.910584 4.717539 42 H 6.390458 3.226154 2.154151 13.049739 3.916051 43 H 3.357917 7.318865 8.664980 7.727036 5.768931 44 H 7.261527 2.101835 2.150317 12.339663 4.910939 45 H 4.091763 8.458409 10.125619 5.636078 7.098652 46 H 2.465319 5.913179 8.071495 5.653778 4.793283 47 H 5.842038 9.910689 11.762635 3.486957 8.898059 48 H 4.859235 7.871055 10.070498 3.488244 7.212901 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063791 0.000000 15 C 1.507279 2.885015 3.859984 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851157 4.491649 17 C 3.545274 3.662699 1.395439 3.581505 4.887165 18 C 3.670317 4.413608 5.877772 4.268777 2.216169 19 C 4.441953 4.372846 2.449436 4.864507 5.826594 20 C 4.719823 4.818158 2.436562 4.643417 6.142647 21 C 4.797962 2.528503 3.431338 6.004341 5.389239 22 C 3.914220 4.497970 6.158661 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168431 6.510605 24 C 4.938172 5.557709 7.015987 5.309543 3.584436 25 C 5.598197 3.472857 4.011137 6.515061 6.178055 26 C 6.158347 6.705436 8.313996 6.566654 4.720264 27 C 5.220266 5.804006 7.018253 5.359214 4.124495 28 C 7.352375 7.842366 9.418102 7.639651 5.970766 29 C 6.583373 7.084574 8.291866 6.625607 5.510190 30 C 7.534129 8.006948 9.407907 7.664527 6.299917 31 C 8.917971 9.344140 10.716212 8.976341 7.720203 32 H 1.095212 2.810903 2.639335 2.160473 2.117562 33 H 2.858853 1.092818 3.454752 4.184311 2.638492 34 H 2.721004 1.089966 2.898345 4.204261 3.024617 35 H 2.159029 4.166122 3.517027 1.090422 2.733230 36 H 2.170126 4.240027 2.695096 1.092390 3.442963 37 H 2.162588 4.697373 4.012200 1.092042 2.723508 38 H 3.226432 2.446554 2.690522 3.761475 3.748622 39 H 3.728864 3.918109 2.132587 3.568122 4.905860 40 H 5.161325 5.044252 3.425975 5.658836 6.477097 41 H 5.600207 5.738214 3.423518 5.337445 6.997308 42 H 4.941261 2.861602 3.750811 6.231790 5.522226 43 H 4.949314 5.355849 7.154961 5.826328 3.494613 44 H 6.457980 4.455882 4.798660 7.242041 7.036864 45 H 6.334389 6.879536 8.581731 6.861448 4.839879 46 H 4.573015 5.191673 6.164960 4.615561 3.722035 47 H 8.290732 8.752499 10.406922 8.609134 6.866844 48 H 7.054406 7.519917 8.542385 6.965679 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629576 6.767132 0.000000 19 C 1.383788 2.789286 7.987232 0.000000 20 C 2.755617 1.391966 8.106093 2.427626 0.000000 21 C 3.398104 4.190195 6.857534 4.126816 4.810257 22 C 6.645735 7.245283 1.368252 8.000817 8.518338 23 C 2.362590 2.386381 8.615106 1.386758 1.385446 24 C 7.905291 7.745000 1.475048 9.253354 9.116288 25 C 4.530512 4.160760 7.376238 5.128549 4.793550 26 C 9.120729 9.105986 2.508358 10.482693 10.472973 27 C 8.091289 7.513282 2.483405 9.388915 8.886515 28 C 10.315645 10.099429 3.779040 11.669326 11.478160 29 C 9.414251 8.684330 3.762842 10.693705 10.045179 30 C 10.446889 9.911039 4.266837 11.764971 11.284600 31 C 11.800677 11.136597 5.705031 13.103465 12.499027 32 H 2.764785 3.838762 4.315548 3.982443 4.802738 33 H 4.122618 4.471436 3.646356 5.449179 5.723259 34 H 2.942623 4.212124 4.664300 4.231380 5.212361 35 H 4.562704 3.779985 4.065111 5.580980 4.942187 36 H 3.396595 2.952238 5.333827 4.171915 3.800958 37 H 4.583029 4.585397 4.292728 5.540200 5.537592 38 H 3.965330 2.860468 4.912203 5.016831 4.174286 39 H 3.354143 1.083668 6.547061 3.872909 2.149220 40 H 2.153703 3.871879 8.651144 1.082637 3.412787 41 H 3.838627 2.167530 8.870427 3.399835 1.083183 42 H 3.330072 4.696291 7.080661 3.993460 5.207727 43 H 7.560486 8.280087 2.212981 8.906796 9.541343 44 H 5.404989 4.680729 8.118794 5.875274 5.197059 45 H 9.245213 9.498292 2.735604 10.610017 10.839692 46 H 7.320689 6.546652 2.670844 8.573774 7.909276 47 H 11.252712 11.133508 4.656007 12.615129 12.510784 48 H 9.752966 8.767700 4.633069 10.977084 10.094116 21 22 23 24 25 21 C 0.000000 22 C 6.826648 0.000000 23 C 4.758951 8.821409 0.000000 24 C 7.918173 2.537392 9.766434 0.000000 25 C 2.090236 7.695713 5.221099 8.150149 0.000000 26 C 9.003301 3.025037 11.070238 1.401045 9.316700 27 C 8.078511 3.766071 9.710876 1.400616 7.961450 28 C 10.076431 4.406671 12.172460 2.421670 10.187036 29 C 9.256959 4.947780 10.945544 2.421381 8.959732 30 C 10.190476 5.204643 12.115778 2.791943 10.024343 31 C 11.451249 6.618711 13.392897 4.230154 11.141166 32 H 4.771647 4.231915 4.832347 5.696927 5.925475 33 H 3.247461 3.810821 6.103121 4.673923 3.887819 34 H 2.644020 4.430007 5.190938 5.952965 4.134143 35 H 6.319823 4.864807 5.706931 4.855070 6.508478 36 H 5.987937 5.799206 4.310941 6.371340 6.459722 37 H 6.876801 4.681370 5.933990 5.332551 7.535319 38 H 3.771936 5.618773 5.064296 5.613394 3.253628 39 H 4.686746 7.215985 3.373129 7.353779 4.248619 40 H 4.576610 8.516290 2.162656 9.981143 5.824604 41 H 5.648965 9.387093 2.140922 9.782598 5.311075 42 H 1.081176 6.848168 4.882674 8.255916 3.151150 43 H 7.545257 1.079838 9.791155 2.941992 8.480722 44 H 3.134362 8.546864 5.754864 8.764103 1.080414 45 H 9.151734 2.730055 11.315506 2.161485 9.687328 46 H 7.431104 4.028046 8.798807 2.145881 7.197748 47 H 10.952579 5.071801 13.167735 3.406368 11.125312 48 H 9.583988 5.889876 11.097362 3.406282 9.060780 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806700 6.148994 8.075957 7.527911 8.390405 33 H 5.777801 4.945290 6.873863 6.188498 7.049656 34 H 6.985755 6.416439 8.216118 7.736795 8.546281 35 H 6.174888 4.652221 7.114094 5.834959 6.967801 36 H 7.647704 6.341414 8.703466 7.575836 8.671505 37 H 6.463148 5.534495 7.556057 6.774850 7.691252 38 H 6.953309 5.251458 7.813083 6.339485 7.545526 39 H 8.744649 6.943010 9.630157 8.022107 9.308779 40 H 11.152224 10.223564 12.387266 11.555177 12.571266 41 H 11.163661 9.422930 12.095410 10.502789 11.794655 42 H 9.271223 8.578343 10.424382 9.811809 10.669229 43 H 2.918959 4.303481 4.249725 5.302151 5.278852 44 H 9.937146 8.431321 10.706426 9.320207 10.423581 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799619 0.000000 33 H 8.374459 3.334611 0.000000 34 H 9.924435 2.566986 1.782948 0.000000 35 H 8.216379 3.061722 4.256647 4.694774 0.000000 36 H 9.955466 2.505355 4.743351 4.526538 1.777876 37 H 9.003853 2.489526 4.906073 4.832812 1.774883 38 H 8.724891 4.038435 2.560075 3.504351 3.444072 39 H 10.465625 4.291163 4.512847 4.671387 3.443206 40 H 13.936248 4.519372 6.127592 4.697639 6.468665 41 H 12.945144 5.776024 6.578454 6.220295 5.492473 42 H 11.976927 4.679793 3.639200 2.536350 6.705835 43 H 6.621319 5.168722 4.626631 5.191894 5.927364 44 H 11.451928 6.865454 4.777052 5.185850 7.122936 45 H 4.587883 6.828332 5.988019 6.993134 6.630783 46 H 4.602632 5.585735 4.437592 5.914212 3.811014 47 H 2.673017 8.952835 7.771393 9.058179 8.129098 48 H 2.673021 8.063412 6.671792 8.275679 6.063624 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955953 4.797239 0.000000 39 H 3.077605 4.621768 2.399866 0.000000 40 H 4.995333 6.212471 5.991674 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210667 6.993540 4.582501 5.349897 4.205977 43 H 6.844189 5.659186 6.596740 8.270936 9.355800 44 H 7.145227 8.296222 3.771419 4.611084 6.599758 45 H 7.949027 6.662820 7.476507 9.249046 11.191667 46 H 5.522695 4.943193 4.327168 5.919795 9.460100 47 H 9.684756 8.462142 8.848611 10.690293 13.295976 48 H 7.829926 7.198245 6.429592 8.000179 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132313 0.000000 43 H 10.429069 7.498123 0.000000 44 H 5.515668 4.167306 9.335143 0.000000 45 H 11.601658 9.297544 2.271427 10.387068 0.000000 46 H 8.400240 7.998412 4.771068 7.636333 4.294261 47 H 13.148899 11.253754 4.707472 11.655024 2.462724 48 H 10.447414 10.229791 6.321814 9.306348 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618532 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4477418197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000264 -0.000003091 -0.000001869 2 9 0.000000276 -0.000002441 -0.000000583 3 9 -0.000000085 0.000001241 -0.000000272 4 8 -0.000000071 0.000001294 0.000000501 5 7 -0.000000049 -0.000001223 0.000002853 6 7 0.000000048 -0.000000095 -0.000001206 7 7 -0.000000359 0.000000228 0.000003521 8 7 0.000000094 -0.000001038 0.000004864 9 7 -0.000000317 0.000002719 0.000000142 10 6 0.000000104 0.000000036 0.000000117 11 6 0.000000212 -0.000000509 -0.000001595 12 6 0.000000120 -0.000001418 0.000001332 13 6 0.000000034 0.000000366 -0.000000151 14 6 0.000000091 0.000001011 -0.000002820 15 6 0.000000364 -0.000001082 -0.000001649 16 6 -0.000000020 -0.000000911 -0.000000166 17 6 -0.000000292 0.000001892 0.000000049 18 6 0.000000085 -0.000001073 -0.000001543 19 6 0.000000008 -0.000000622 -0.000000522 20 6 -0.000000259 0.000002223 0.000000173 21 6 -0.000000158 -0.000001998 0.000003373 22 6 0.000000417 -0.000002822 -0.000001525 23 6 0.000000027 0.000000994 -0.000000271 24 6 0.000000127 -0.000000284 -0.000001009 25 6 -0.000000504 0.000000080 0.000004810 26 6 0.000000145 -0.000001101 -0.000001265 27 6 -0.000000163 0.000001254 -0.000000463 28 6 0.000000008 -0.000000449 -0.000000679 29 6 -0.000000402 0.000002107 -0.000000281 30 6 -0.000000201 0.000001239 -0.000000437 31 6 0.000000202 0.000002240 -0.000000311 32 1 0.000000243 -0.000001391 -0.000002095 33 1 0.000000058 -0.000001420 0.000001563 34 1 0.000000166 -0.000002581 0.000000815 35 1 -0.000000030 0.000002002 -0.000002390 36 1 0.000000036 0.000001498 -0.000002907 37 1 0.000000168 0.000000682 -0.000004037 38 1 -0.000000321 0.000001573 0.000001732 39 1 -0.000000263 0.000002882 0.000000473 40 1 0.000000209 -0.000001609 -0.000000686 41 1 -0.000000317 0.000003439 0.000000321 42 1 0.000000119 -0.000003096 0.000002952 43 1 0.000000477 -0.000003737 -0.000001603 44 1 -0.000000454 0.000001014 0.000005778 45 1 0.000000349 -0.000002357 -0.000001751 46 1 -0.000000114 0.000001925 -0.000000302 47 1 0.000000229 -0.000000956 -0.000001155 48 1 -0.000000304 0.000003364 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005778 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000075 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 32 DE= -2.36D-11 DEPred=-5.51D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00268 0.00353 0.00499 0.00588 Eigenvalues --- 0.00912 0.00953 0.01251 0.01400 0.01503 Eigenvalues --- 0.01579 0.01845 0.01937 0.02069 0.02099 Eigenvalues --- 0.02144 0.02151 0.02161 0.02186 0.02191 Eigenvalues --- 0.02198 0.02204 0.02210 0.02217 0.02237 Eigenvalues --- 0.02259 0.02273 0.02281 0.02299 0.02444 Eigenvalues --- 0.02490 0.02505 0.02558 0.02795 0.03976 Eigenvalues --- 0.04188 0.04908 0.05150 0.05341 0.05611 Eigenvalues --- 0.05645 0.05731 0.05877 0.06664 0.07049 Eigenvalues --- 0.07669 0.08212 0.08384 0.09247 0.12483 Eigenvalues --- 0.14276 0.14721 0.15842 0.15971 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16014 0.16092 0.16116 0.16342 0.17100 Eigenvalues --- 0.17568 0.19493 0.20499 0.20807 0.22011 Eigenvalues --- 0.22453 0.22742 0.23449 0.23931 0.24058 Eigenvalues --- 0.24312 0.24473 0.24902 0.24954 0.24993 Eigenvalues --- 0.25233 0.25528 0.25966 0.26650 0.27665 Eigenvalues --- 0.28186 0.28992 0.29474 0.30686 0.31523 Eigenvalues --- 0.32577 0.32936 0.33872 0.34066 0.34470 Eigenvalues --- 0.34555 0.34574 0.34644 0.34929 0.35134 Eigenvalues --- 0.35451 0.35482 0.35501 0.35547 0.35628 Eigenvalues --- 0.35675 0.35713 0.35917 0.36106 0.36277 Eigenvalues --- 0.37070 0.39701 0.40434 0.42165 0.42510 Eigenvalues --- 0.42829 0.43150 0.44488 0.45928 0.46297 Eigenvalues --- 0.46694 0.46829 0.47283 0.47493 0.47626 Eigenvalues --- 0.48024 0.49218 0.49668 0.50371 0.52472 Eigenvalues --- 0.52959 0.53235 0.54658 0.56855 0.60766 Eigenvalues --- 0.64346 0.65623 1.29605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.02162012D-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: 0.55713 0.44287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92885 A15 1.93999 -0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 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1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 -0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 -0.00000 0.00000 0.00000 2.10503 A73 2.07586 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=-4.281869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751445 -1.560193 2.611991 2 9 0 -3.552197 -0.911002 1.745675 3 9 0 -6.943095 -0.983017 -1.477756 4 8 0 -0.785016 0.298097 -1.230261 5 7 0 -2.192949 2.003642 0.778987 6 7 0 1.566524 -1.041468 0.239803 7 7 0 -1.985853 2.739925 -0.332083 8 7 0 -3.815887 3.469133 0.763758 9 7 0 8.688758 0.796668 -1.724815 10 6 0 -1.505399 -0.183561 -0.122309 11 6 0 -0.869003 -1.543449 0.285274 12 6 0 -1.378987 0.831666 1.039025 13 6 0 -2.976904 -0.398793 -0.489387 14 6 0 -0.780955 -2.493062 -0.912064 15 6 0 0.495672 -1.356689 0.897380 16 6 0 -3.934026 -0.757196 0.457724 17 6 0 -3.423596 -0.245676 -1.802502 18 6 0 2.664837 -0.936523 1.069393 19 6 0 -5.270652 -0.959296 0.161995 20 6 0 -4.756621 -0.439926 -2.153042 21 6 0 -3.293421 2.441157 1.410251 22 6 0 2.410077 -1.179649 2.391550 23 6 0 -5.655612 -0.793364 -1.159887 24 6 0 3.969111 -0.574432 0.483282 25 6 0 -2.982675 3.607685 -0.296130 26 6 0 5.153921 -0.668088 1.225157 27 6 0 4.027180 -0.127017 -0.842680 28 6 0 6.370066 -0.314322 0.662837 29 6 0 5.239194 0.227727 -1.415802 30 6 0 6.414200 0.136045 -0.662016 31 6 0 7.674179 0.502020 -1.251054 32 1 0 -1.523732 -1.975487 1.049579 33 1 0 -0.333089 1.138574 1.117492 34 1 0 -1.706355 0.406861 1.987917 35 1 0 -0.117206 -2.072705 -1.668209 36 1 0 -1.769041 -2.648680 -1.351138 37 1 0 -0.384608 -3.459347 -0.593068 38 1 0 -1.019292 1.235573 -1.346999 39 1 0 -2.698156 0.024305 -2.560911 40 1 0 -5.980147 -1.232911 0.932614 41 1 0 -5.100903 -0.322043 -3.173267 42 1 0 -3.660470 1.989080 2.321209 43 1 0 3.088537 -1.148568 3.231059 44 1 0 -3.105025 4.364396 -1.057518 45 1 0 5.132279 -1.031855 2.246751 46 1 0 3.108882 -0.059860 -1.414091 47 1 0 7.285545 -0.389874 1.238626 48 1 0 5.282063 0.576315 -2.441559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437711 0.000000 3 F 8.732989 4.679090 0.000000 4 O 4.536172 4.239742 6.294795 0.000000 5 N 4.972955 3.358153 6.047884 2.988015 0.000000 6 N 2.561388 5.337225 8.681419 3.079816 4.867961 7 N 5.886543 4.483278 6.304531 2.865529 1.348880 8 N 7.040640 4.496586 5.884340 4.818481 2.186739 9 N 9.346851 12.837500 15.734775 9.499766 11.231089 10 C 3.803269 2.864946 5.660822 1.406593 2.463517 11 C 2.835444 3.119662 6.349563 2.386461 3.818173 12 C 3.568466 2.873863 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416387 2.827552 14 C 3.954422 4.152863 6.369632 2.809242 5.007368 15 C 1.745486 4.159745 7.817682 2.984181 4.305174 16 C 5.219128 1.352134 3.584909 3.725480 3.279754 17 C 6.216644 3.612306 3.610541 2.754134 3.638407 18 C 2.535674 6.253760 9.939943 4.325989 5.685683 19 C 6.529104 2.337405 2.342309 4.862134 4.316472 20 C 7.368807 4.107621 2.351941 4.143652 4.597851 21 C 5.815146 3.378823 5.778034 4.225767 1.341996 22 C 1.715946 6.003169 10.123834 5.050730 5.824221 23 C 7.474320 3.588939 1.339634 4.991888 4.855153 24 C 3.982022 7.633936 11.094541 5.128281 6.686171 25 C 7.007694 4.991178 6.177031 4.081137 2.086264 26 C 4.701166 8.725046 12.399303 6.498736 7.830307 27 C 4.971839 8.047432 11.021932 4.846460 6.771966 28 C 6.076208 9.998993 13.500724 7.426579 8.871960 29 C 6.289647 9.411705 12.242463 6.027477 7.950328 30 C 6.757451 10.306423 13.428889 7.223426 8.924541 31 C 8.191465 11.705065 14.694265 8.461678 10.185095 32 H 2.791062 2.394232 6.061510 3.303417 4.044075 33 H 3.270028 3.867562 7.411385 2.534282 2.078944 34 H 3.209291 2.280916 6.431648 3.349234 2.061067 35 H 4.397424 4.980294 6.914944 2.501694 5.187879 36 H 4.821207 3.973590 5.437030 3.109085 5.134319 37 H 3.894843 4.690139 7.066019 3.832066 5.915817 38 H 5.159982 4.537402 6.326980 0.973331 2.547001 39 H 6.416330 4.488972 4.495267 2.346422 3.915090 40 H 6.945628 2.580628 2.607603 5.831930 4.984150 41 H 8.321790 5.190506 2.589462 4.773544 5.430038 42 H 5.669822 2.958621 5.834477 4.872432 2.128915 43 H 2.452485 6.808976 11.083049 6.082815 6.621418 44 H 7.964824 5.990633 6.595620 4.684770 3.126946 45 H 4.427669 8.699759 12.636811 6.990906 8.063965 46 H 4.900801 7.421491 10.094479 3.914635 6.097298 47 H 6.778661 10.862105 14.497749 8.467742 9.786829 48 H 7.115443 9.888841 12.361832 6.193068 8.263473 6 7 8 9 10 6 N 0.000000 7 N 5.219709 0.000000 8 N 7.042045 2.254249 0.000000 9 N 7.613454 10.939071 13.026942 0.000000 10 C 3.209959 2.970120 4.411989 10.365795 0.000000 11 C 2.487136 4.469428 5.834300 10.043276 1.555770 12 C 3.580980 2.426866 3.601457 10.440284 1.547696 13 C 4.646234 3.295220 4.151519 11.791654 1.531796 14 C 2.990749 5.401140 6.896881 10.057751 2.546041 15 C 1.295568 4.944876 6.472709 8.867893 2.533827 16 C 5.512200 4.080322 4.239041 12.903978 2.561977 17 C 5.450283 3.625334 4.532040 12.157370 2.550762 18 C 1.380407 6.091742 7.842385 6.862884 4.402042 19 C 6.838112 4.971745 4.699940 14.195372 3.854831 20 C 6.787468 4.593963 4.967237 13.508914 3.841881 21 C 6.092429 2.198801 1.321991 12.494222 3.526317 22 C 2.315317 6.488871 7.938736 7.763512 4.758427 23 C 7.360702 5.161059 5.025324 14.443279 4.321192 24 C 2.459640 6.863773 8.776975 5.388012 5.521755 25 C 6.526642 1.322102 1.355286 12.089885 4.072604 26 C 3.738951 8.063245 9.888729 4.831451 6.811532 27 C 2.839510 6.681066 8.776483 4.833391 5.579566 28 C 4.876650 8.952077 10.866387 3.508777 7.915586 29 C 4.223788 7.725729 9.861627 3.509797 6.879812 30 C 5.069495 8.800565 10.853433 2.596070 7.944399 31 C 6.473675 9.958361 12.036813 1.157859 9.274090 32 H 3.328335 4.935348 5.914352 10.939702 2.141181 33 H 3.021828 2.719784 4.205535 9.465164 2.158577 34 H 3.983126 3.302077 3.914870 11.045121 2.200462 35 H 2.745707 5.332775 7.092720 9.261831 2.808158 36 H 4.029915 5.488401 6.788962 11.017060 2.767009 37 H 3.216634 6.408048 7.849745 10.085658 3.494075 38 H 3.793323 2.056057 4.155121 9.725309 1.936519 39 H 5.212233 3.584640 4.916258 11.443663 2.722620 40 H 7.580824 5.773844 5.178972 15.045196 4.715652 41 H 7.524706 5.210711 5.614663 13.910581 4.717539 42 H 6.390456 3.226154 2.154151 13.049735 3.916054 43 H 3.357917 7.318866 8.664977 7.727037 5.768931 44 H 7.261527 2.101835 2.150317 12.339664 4.910941 45 H 4.091765 8.458399 10.125603 5.636078 7.098649 46 H 2.465317 5.913194 8.071509 5.653778 4.793286 47 H 5.842039 9.910681 11.762620 3.486957 8.898056 48 H 4.859234 7.871067 10.070509 3.488245 7.212903 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063791 0.000000 15 C 1.507279 2.885014 3.859984 2.489017 0.000000 16 C 3.168959 3.064411 1.393396 3.851156 4.491649 17 C 3.545274 3.662699 1.395439 3.581505 4.887164 18 C 3.670317 4.413606 5.877771 4.268778 2.216169 19 C 4.441953 4.372846 2.449437 4.864506 5.826594 20 C 4.719823 4.818158 2.436562 4.643417 6.142647 21 C 4.797965 2.528504 3.431344 6.004345 5.389239 22 C 3.914220 4.497968 6.158661 4.777196 2.434920 23 C 5.055962 5.075969 2.789397 5.168430 6.510605 24 C 4.938172 5.557707 7.015986 5.309544 3.584436 25 C 5.598199 3.472857 4.011140 6.515065 6.178056 26 C 6.158348 6.705430 8.313994 6.566658 4.720264 27 C 5.220265 5.804009 7.018253 5.359211 4.124494 28 C 7.352375 7.842361 9.418100 7.639655 5.970766 29 C 6.583372 7.084577 8.291866 6.625605 5.510189 30 C 7.534129 8.006946 9.407906 7.664528 6.299917 31 C 8.917971 9.344139 10.716211 8.976343 7.720203 32 H 1.095213 2.810902 2.639335 2.160473 2.117562 33 H 2.858853 1.092818 3.454752 4.184311 2.638490 34 H 2.721004 1.089966 2.898346 4.204261 3.024616 35 H 2.159029 4.166123 3.517028 1.090422 2.733230 36 H 2.170126 4.240026 2.695096 1.092390 3.442963 37 H 2.162588 4.697373 4.012199 1.092042 2.723509 38 H 3.226432 2.446555 2.690519 3.761475 3.748623 39 H 3.728864 3.918109 2.132587 3.568122 4.905860 40 H 5.161326 5.044252 3.425975 5.658835 6.477098 41 H 5.600207 5.738214 3.423518 5.337445 6.997307 42 H 4.941263 2.861603 3.750819 6.231794 5.522225 43 H 4.949314 5.355848 7.154961 5.826328 3.494613 44 H 6.457982 4.455882 4.798662 7.242044 7.036865 45 H 6.334390 6.879527 8.581729 6.861456 4.839881 46 H 4.573013 5.191682 6.164961 4.615554 3.722033 47 H 8.290733 8.752491 10.406919 8.609140 6.866845 48 H 7.054405 7.519923 8.542385 6.965674 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629577 6.767131 0.000000 19 C 1.383788 2.789286 7.987232 0.000000 20 C 2.755617 1.391965 8.106092 2.427626 0.000000 21 C 3.398109 4.190203 6.857532 4.126823 4.810266 22 C 6.645735 7.245283 1.368252 8.000817 8.518337 23 C 2.362590 2.386381 8.615106 1.386758 1.385446 24 C 7.905291 7.744998 1.475048 9.253354 9.116287 25 C 4.530513 4.160764 7.376237 5.128550 4.793554 26 C 9.120728 9.105984 2.508358 10.482692 10.472972 27 C 8.091290 7.513282 2.483405 9.388916 8.886514 28 C 10.315644 10.099427 3.779040 11.669325 11.478158 29 C 9.414251 8.684329 3.762842 10.693705 10.045178 30 C 10.446889 9.911037 4.266837 11.764971 11.284598 31 C 11.800677 11.136595 5.705032 13.103465 12.499025 32 H 2.764786 3.838763 4.315548 3.982444 4.802739 33 H 4.122618 4.471436 3.646354 5.449180 5.723259 34 H 2.942624 4.212125 4.664299 4.231381 5.212362 35 H 4.562705 3.779985 4.065112 5.580980 4.942186 36 H 3.396594 2.952238 5.333828 4.171914 3.800958 37 H 4.583029 4.585397 4.292731 5.540199 5.537592 38 H 3.965327 2.860464 4.912205 5.016828 4.174282 39 H 3.354143 1.083668 6.547060 3.872909 2.149220 40 H 2.153703 3.871879 8.651145 1.082637 3.412787 41 H 3.838627 2.167530 8.870426 3.399835 1.083183 42 H 3.330081 4.696300 7.080657 3.993471 5.207738 43 H 7.560486 8.280086 2.212981 8.906797 9.541343 44 H 5.404989 4.680732 8.118793 5.875274 5.197062 45 H 9.245211 9.498290 2.735604 10.610016 10.839691 46 H 7.320691 6.546652 2.670843 8.573775 7.909275 47 H 11.252711 11.133506 4.656007 12.615128 12.510782 48 H 9.752968 8.767699 4.633069 10.977084 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.826645 0.000000 23 C 4.758959 8.821409 0.000000 24 C 7.918170 2.537392 9.766434 0.000000 25 C 2.090236 7.695711 5.221102 8.150148 0.000000 26 C 9.003291 3.025036 11.070237 1.401045 9.316692 27 C 8.078516 3.766072 9.710876 1.400616 7.961457 28 C 10.076422 4.406671 12.172458 2.421670 10.187028 29 C 9.256963 4.947781 10.945543 2.421382 8.959738 30 C 10.190473 5.204644 12.115777 2.791943 10.024342 31 C 11.451246 6.618712 13.392896 4.230154 11.141166 32 H 4.771649 4.231915 4.832348 5.696927 5.925476 33 H 3.247460 3.810819 6.103121 4.673920 3.887820 34 H 2.644019 4.430005 5.190939 5.952963 4.134143 35 H 6.319827 4.864808 5.706930 4.855072 6.508483 36 H 5.987941 5.799206 4.310940 6.371341 6.459725 37 H 6.876804 4.681371 5.933990 5.332554 7.535322 38 H 3.771939 5.618774 5.064293 5.613396 3.253631 39 H 4.686752 7.215984 3.373129 7.353778 4.248623 40 H 4.576616 8.516290 2.162656 9.981144 5.824604 41 H 5.648974 9.387092 2.140922 9.782597 5.311080 42 H 1.081176 6.848163 4.882685 8.255911 3.151150 43 H 7.545254 1.079838 9.791155 2.941992 8.480720 44 H 3.134362 8.546863 5.754865 8.764102 1.080414 45 H 9.151719 2.730053 11.315505 2.161485 9.687314 46 H 7.431116 4.028047 8.798807 2.145881 7.197763 47 H 10.952566 5.071801 13.167734 3.406368 11.125300 48 H 9.583997 5.889877 11.097362 3.406282 9.060793 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806701 6.148993 8.075958 7.527910 8.390405 33 H 5.777793 4.945295 6.873857 6.188501 7.049654 34 H 6.985750 6.416442 8.216113 7.736798 8.546280 35 H 6.174893 4.652218 7.114097 5.834956 6.967802 36 H 7.647708 6.341411 8.703470 7.575834 8.671506 37 H 6.463156 5.534492 7.556064 6.774847 7.691255 38 H 6.953307 5.251464 7.813081 6.339490 7.545527 39 H 8.744647 6.943009 9.630155 8.022106 9.308777 40 H 11.152224 10.223565 12.387266 11.555178 12.571266 41 H 11.163660 9.422928 12.095407 10.502787 11.794653 42 H 9.271211 8.578346 10.424371 9.811810 10.669224 43 H 2.918957 4.303483 4.249725 5.302153 5.278853 44 H 9.937138 8.431329 10.706418 9.320214 10.423581 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799619 0.000000 33 H 8.374458 3.334609 0.000000 34 H 9.924435 2.566985 1.782948 0.000000 35 H 8.216380 3.061722 4.256647 4.694774 0.000000 36 H 9.955468 2.505356 4.743351 4.526538 1.777876 37 H 9.003856 2.489525 4.906072 4.832811 1.774883 38 H 8.724893 4.038434 2.560077 3.504352 3.444073 39 H 10.465624 4.291163 4.512847 4.671387 3.443207 40 H 13.936249 4.519374 6.127592 4.697640 6.468665 41 H 12.945142 5.776024 6.578454 6.220295 5.492472 42 H 11.976923 4.679795 3.639198 2.536349 6.705839 43 H 6.621321 5.168721 4.626630 5.191893 5.927364 44 H 11.451928 6.865455 4.777053 5.185850 7.122941 45 H 4.587883 6.828334 5.988007 6.993126 6.630790 46 H 4.602633 5.585733 4.437603 5.914220 3.811005 47 H 2.673017 8.952836 7.771384 9.058172 8.129104 48 H 2.673021 8.063410 6.671799 8.275685 6.063619 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955952 4.797240 0.000000 39 H 3.077605 4.621768 2.399862 0.000000 40 H 4.995332 6.212470 5.991671 4.955479 0.000000 41 H 4.453616 6.224431 4.735078 2.503623 4.296627 42 H 6.210672 6.993543 4.582503 5.349905 4.205987 43 H 6.844189 5.659187 6.596742 8.270935 9.355801 44 H 7.145229 8.296225 3.771421 4.611088 6.599757 45 H 7.949034 6.662833 7.476503 9.249044 11.191667 46 H 5.522688 4.943183 4.327178 5.919795 9.460102 47 H 9.684761 8.462152 8.848607 10.690291 13.295975 48 H 7.829922 7.198239 6.429600 8.000178 11.895197 41 42 43 44 45 41 H 0.000000 42 H 6.132324 0.000000 43 H 10.429068 7.498117 0.000000 44 H 5.515672 4.167306 9.335142 0.000000 45 H 11.601657 9.297528 2.271423 10.387055 0.000000 46 H 8.400238 7.998421 4.771071 7.636350 4.294261 47 H 13.148897 11.253739 4.707470 11.655012 2.462724 48 H 10.447412 10.229797 6.321817 9.306362 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618532 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4475404060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3357 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000002944 -0.000001936 2 9 0.000000214 -0.000002441 -0.000000649 3 9 -0.000000185 0.000001198 -0.000000331 4 8 -0.000000020 0.000001378 0.000000513 5 7 -0.000000055 -0.000001234 0.000002842 6 7 0.000000232 -0.000000054 -0.000001338 7 7 -0.000000003 0.000000354 0.000003683 8 7 0.000000061 -0.000001004 0.000004814 9 7 -0.000000214 0.000002703 0.000000070 10 6 -0.000000018 -0.000000088 0.000000212 11 6 0.000000048 -0.000000404 -0.000001648 12 6 0.000000125 -0.000001344 0.000001379 13 6 -0.000000214 0.000000384 -0.000000212 14 6 0.000000055 0.000000987 -0.000002836 15 6 0.000000319 -0.000001259 -0.000001449 16 6 0.000000088 -0.000000873 -0.000000235 17 6 -0.000000138 0.000001888 0.000000228 18 6 -0.000000047 -0.000001107 -0.000001424 19 6 0.000000131 -0.000000638 -0.000000440 20 6 -0.000000313 0.000002230 0.000000115 21 6 -0.000000077 -0.000002225 0.000003297 22 6 0.000000478 -0.000002918 -0.000001460 23 6 0.000000078 0.000000997 -0.000000210 24 6 0.000000055 -0.000000240 -0.000001042 25 6 -0.000000749 -0.000000014 0.000004782 26 6 0.000000347 -0.000001081 -0.000001190 27 6 -0.000000148 0.000001310 -0.000000641 28 6 0.000000058 -0.000000388 -0.000000944 29 6 -0.000000109 0.000002076 -0.000000104 30 6 -0.000000026 0.000001251 -0.000000522 31 6 -0.000000346 0.000002124 -0.000000047 32 1 0.000000260 -0.000001377 -0.000002124 33 1 -0.000000003 -0.000001372 0.000001562 34 1 0.000000186 -0.000002599 0.000000783 35 1 -0.000000010 0.000002022 -0.000002408 36 1 0.000000083 0.000001511 -0.000002868 37 1 0.000000185 0.000000695 -0.000004039 38 1 -0.000000232 0.000001607 0.000001696 39 1 -0.000000291 0.000002860 0.000000483 40 1 0.000000202 -0.000001624 -0.000000668 41 1 -0.000000339 0.000003446 0.000000281 42 1 0.000000047 -0.000003106 0.000002920 43 1 0.000000441 -0.000003700 -0.000001666 44 1 -0.000000432 0.000001034 0.000005771 45 1 0.000000331 -0.000002342 -0.000001756 46 1 -0.000000124 0.000001949 -0.000000280 47 1 0.000000171 -0.000000975 -0.000001165 48 1 -0.000000356 0.000003347 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000058 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 33 DE= -3.00D-11 DEPred=-4.28D-12 R= 7.01D+00 Trust test= 7.01D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00256 0.00351 0.00486 0.00567 Eigenvalues --- 0.00913 0.00957 0.01253 0.01399 0.01503 Eigenvalues --- 0.01581 0.01839 0.01927 0.02066 0.02099 Eigenvalues --- 0.02142 0.02152 0.02158 0.02185 0.02190 Eigenvalues --- 0.02199 0.02205 0.02211 0.02216 0.02236 Eigenvalues --- 0.02256 0.02273 0.02281 0.02297 0.02453 Eigenvalues --- 0.02490 0.02510 0.02539 0.02794 0.03966 Eigenvalues --- 0.04273 0.04891 0.05136 0.05293 0.05595 Eigenvalues --- 0.05644 0.05731 0.05874 0.06667 0.07033 Eigenvalues --- 0.07677 0.08233 0.08385 0.09247 0.12496 Eigenvalues --- 0.14215 0.14779 0.15834 0.15967 0.15983 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16088 0.16113 0.16320 0.17079 Eigenvalues --- 0.17578 0.19482 0.20478 0.20861 0.22026 Eigenvalues --- 0.22450 0.22735 0.23437 0.23943 0.24029 Eigenvalues --- 0.24305 0.24476 0.24873 0.24913 0.24994 Eigenvalues --- 0.25246 0.25528 0.25966 0.26649 0.27659 Eigenvalues --- 0.28220 0.28995 0.29479 0.30712 0.31518 Eigenvalues --- 0.32513 0.32767 0.33886 0.34039 0.34460 Eigenvalues --- 0.34556 0.34574 0.34652 0.34930 0.35113 Eigenvalues --- 0.35426 0.35478 0.35496 0.35548 0.35627 Eigenvalues --- 0.35666 0.35713 0.35915 0.36099 0.36276 Eigenvalues --- 0.37063 0.39666 0.40388 0.42140 0.42424 Eigenvalues --- 0.42834 0.43134 0.44458 0.45888 0.46309 Eigenvalues --- 0.46695 0.46815 0.47273 0.47497 0.47630 Eigenvalues --- 0.48022 0.49205 0.49658 0.50389 0.52476 Eigenvalues --- 0.52968 0.53203 0.54659 0.56844 0.60757 Eigenvalues --- 0.63606 0.65632 1.29426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.98077691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27411054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 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1.26041 -0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10460 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93264 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 0.00000 0.00000 -0.00000 -0.00000 2.21127 D54 1.10815 0.00000 0.00000 -0.00000 -0.00000 1.10815 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05886 -0.00000 0.00000 -0.00000 -0.00000 -1.05886 D58 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 -0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05631 -0.00000 0.00000 -0.00000 -0.00000 1.05631 D62 -1.03709 -0.00000 0.00000 -0.00000 -0.00000 -1.03709 D63 1.86228 -0.00000 0.00000 -0.00000 -0.00000 1.86228 D64 -1.28019 -0.00000 0.00000 -0.00000 -0.00000 -1.28019 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-0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000017 0.000004 NO Predicted change in Energy=-7.956466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560173 2.611999 2 9 0 -3.552205 -0.911014 1.745669 3 9 0 -6.943083 -0.983037 -1.477782 4 8 0 -0.785011 0.298113 -1.230245 5 7 0 -2.192967 2.003645 0.778997 6 7 0 1.566526 -1.041456 0.239808 7 7 0 -1.985862 2.739936 -0.332067 8 7 0 -3.815913 3.469128 0.763757 9 7 0 8.688764 0.796631 -1.724839 10 6 0 -1.505400 -0.183552 -0.122299 11 6 0 -0.869000 -1.543438 0.285284 12 6 0 -1.379001 0.831672 1.039039 13 6 0 -2.976902 -0.398789 -0.489387 14 6 0 -0.780950 -2.493051 -0.912053 15 6 0 0.495675 -1.356674 0.897389 16 6 0 -3.934027 -0.757203 0.457717 17 6 0 -3.423587 -0.245669 -1.802504 18 6 0 2.664841 -0.936513 1.069395 19 6 0 -5.270650 -0.959311 0.161979 20 6 0 -4.756609 -0.439926 -2.153053 21 6 0 -3.293449 2.441150 1.410251 22 6 0 2.410084 -1.179636 2.391554 23 6 0 -5.655603 -0.793376 -1.159904 24 6 0 3.969116 -0.574430 0.483280 25 6 0 -2.982691 3.607689 -0.296121 26 6 0 5.153928 -0.668092 1.225152 27 6 0 4.027183 -0.127019 -0.842683 28 6 0 6.370074 -0.314337 0.662826 29 6 0 5.239197 0.227716 -1.415810 30 6 0 6.414206 0.136027 -0.662028 31 6 0 7.674185 0.501992 -1.251073 32 1 0 -1.523728 -1.975477 1.049590 33 1 0 -0.333105 1.138585 1.117515 34 1 0 -1.706375 0.406863 1.987927 35 1 0 -0.117203 -2.072691 -1.668199 36 1 0 -1.769036 -2.648671 -1.351126 37 1 0 -0.384600 -3.459334 -0.593058 38 1 0 -1.019291 1.235588 -1.346982 39 1 0 -2.698144 0.024319 -2.560907 40 1 0 -5.980148 -1.232935 0.932592 41 1 0 -5.100885 -0.322041 -3.173279 42 1 0 -3.660506 1.989067 2.321202 43 1 0 3.088547 -1.148556 3.231061 44 1 0 -3.105037 4.364404 -1.057506 45 1 0 5.132287 -1.031857 2.246746 46 1 0 3.108883 -0.059857 -1.414092 47 1 0 7.285554 -0.389894 1.238611 48 1 0 5.282064 0.576301 -2.441569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536164 4.239743 6.294796 0.000000 5 N 4.972955 3.358158 6.047886 2.988015 0.000000 6 N 2.561387 5.337232 8.681416 3.079811 4.867972 7 N 5.886539 4.483286 6.304539 2.865531 1.348880 8 N 7.040644 4.496592 5.884340 4.818480 2.186739 9 N 9.346852 12.837515 15.734767 9.499766 11.231124 10 C 3.803267 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349562 2.386460 3.818172 12 C 3.568466 2.873865 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827551 14 C 3.954422 4.152852 6.369621 2.809245 5.007366 15 C 1.745486 4.159751 7.817682 2.984176 4.305178 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216646 3.612307 3.610541 2.754135 3.638405 18 C 2.535674 6.253772 9.939944 4.325983 5.685698 19 C 6.529114 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597849 21 C 5.815152 3.378826 5.778029 4.225764 1.341996 22 C 1.715946 6.003184 10.123840 5.050724 5.824234 23 C 7.474327 3.588939 1.339634 4.991890 4.855154 24 C 3.982023 7.633949 11.094539 5.128277 6.686193 25 C 7.007693 4.991185 6.177037 4.081137 2.086264 26 C 4.701166 8.725062 12.399303 6.498733 7.830332 27 C 4.971839 8.047443 11.021926 4.846458 6.771989 28 C 6.076209 9.999009 13.500722 7.426577 8.871989 29 C 6.289647 9.411717 12.242455 6.027477 7.950356 30 C 6.757452 10.306437 13.428884 7.223425 8.924571 31 C 8.191465 11.705079 14.694258 8.461678 10.185127 32 H 2.791063 2.394228 6.061514 3.303417 4.044072 33 H 3.270021 3.867563 7.411387 2.534284 2.078944 34 H 3.209299 2.280916 6.431646 3.349234 2.061067 35 H 4.397423 4.980285 6.914929 2.501697 5.187879 36 H 4.821207 3.973573 5.437016 3.109092 5.134315 37 H 3.894845 4.690128 7.066009 3.832068 5.915815 38 H 5.159974 4.537405 6.326983 0.973331 2.547001 39 H 6.416329 4.488972 4.495267 2.346423 3.915086 40 H 6.945639 2.580627 2.607603 5.831931 4.984153 41 H 8.321793 5.190506 2.589462 4.773546 5.430036 42 H 5.669834 2.958621 5.834465 4.872429 2.128915 43 H 2.452486 6.808994 11.083058 6.082808 6.621433 44 H 7.964820 5.990642 6.595631 4.684771 3.126947 45 H 4.427670 8.699775 12.636813 6.990902 8.063988 46 H 4.900800 7.421500 10.094471 3.914634 6.097319 47 H 6.778662 10.862122 14.497748 8.467740 9.786860 48 H 7.115443 9.888851 12.361822 6.193069 8.263501 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042055 2.254249 0.000000 9 N 7.613453 10.939100 13.026984 0.000000 10 C 3.209961 2.970122 4.411988 10.365803 0.000000 11 C 2.487135 4.469429 5.834299 10.043275 1.555769 12 C 3.580993 2.426866 3.601457 10.440313 1.547696 13 C 4.646234 3.295224 4.151517 11.791656 1.531797 14 C 2.990745 5.401143 6.896877 10.057739 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512202 4.080329 4.239043 12.903984 2.561977 17 C 5.450280 3.625338 4.532034 12.157363 2.550763 18 C 1.380407 6.091750 7.842402 6.862884 4.402045 19 C 6.838113 4.971753 4.699943 14.195374 3.854831 20 C 6.787464 4.593968 4.967232 13.508904 3.841881 21 C 6.092441 2.198801 1.321991 12.494265 3.526314 22 C 2.315317 6.488875 7.938751 7.763513 4.758430 23 C 7.360700 5.161066 5.025323 14.443273 4.321192 24 C 2.459639 6.863787 8.776998 5.388012 5.521760 25 C 6.526649 1.322102 1.355286 12.089919 4.072605 26 C 3.738951 8.063262 9.888757 4.831451 6.811538 27 C 2.839509 6.681083 8.776507 4.833390 5.579572 28 C 4.876650 8.952098 10.866421 3.508777 7.915592 29 C 4.223787 7.725751 9.861657 3.509797 6.879818 30 C 5.069494 8.800589 10.853468 2.596070 7.944406 31 C 6.473673 9.958387 12.036851 1.157859 9.274097 32 H 3.328335 4.935348 5.914350 10.939700 2.141181 33 H 3.021845 2.719783 4.205535 9.465201 2.158578 34 H 3.983143 3.302077 3.914870 11.045155 2.200462 35 H 2.745703 5.332778 7.092717 9.261818 2.808157 36 H 4.029912 5.488404 6.788954 11.017048 2.767008 37 H 3.216628 6.408050 7.849742 10.085638 3.494075 38 H 3.793321 2.056058 4.155119 9.725317 1.936520 39 H 5.212226 3.584641 4.916250 11.443651 2.722621 40 H 7.580825 5.773853 5.178978 15.045200 4.715652 41 H 7.524700 5.210715 5.614657 13.910566 4.717539 42 H 6.390472 3.226154 2.154151 13.049782 3.916050 43 H 3.357917 7.318871 8.664996 7.727038 5.768934 44 H 7.261532 2.101835 2.150317 12.339695 4.910942 45 H 4.091765 8.458413 10.125631 5.636078 7.098653 46 H 2.465317 5.913210 8.071528 5.653778 4.793291 47 H 5.842039 9.910702 11.762657 3.486958 8.898063 48 H 4.859233 7.871091 10.070539 3.488245 7.212909 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885019 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851147 4.491652 17 C 3.545275 3.662699 1.395439 3.581502 4.887164 18 C 3.670316 4.413622 5.877773 4.268773 2.216169 19 C 4.441951 4.372847 2.449436 4.864495 5.826597 20 C 4.719823 4.818158 2.436562 4.643411 6.142647 21 C 4.797962 2.528503 3.431338 6.004339 5.389244 22 C 3.914220 4.497980 6.158666 4.777193 2.434920 23 C 5.055961 5.075969 2.789396 5.168421 6.510606 24 C 4.938172 5.557728 7.015989 5.309537 3.584436 25 C 5.598198 3.472858 4.011141 6.515064 6.178057 26 C 6.158347 6.705452 8.313998 6.566650 4.720264 27 C 5.220264 5.804032 7.018254 5.359204 4.124494 28 C 7.352374 7.842386 9.418104 7.639645 5.970766 29 C 6.583371 7.084602 8.291867 6.625596 5.510189 30 C 7.534128 8.006973 9.407909 7.664518 6.299916 31 C 8.917969 9.344167 10.716213 8.976331 7.720203 32 H 1.095212 2.810897 2.639339 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184315 2.638494 34 H 2.721004 1.089966 2.898344 4.204259 3.024626 35 H 2.159029 4.166125 3.517020 1.090422 2.733229 36 H 2.170126 4.240024 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723508 38 H 3.226432 2.446556 2.690521 3.761478 3.748619 39 H 3.728866 3.918108 2.132587 3.568124 4.905857 40 H 5.161323 5.044253 3.425975 5.658822 6.477101 41 H 5.600208 5.738214 3.423518 5.337440 6.997306 42 H 4.941260 2.861603 3.750810 6.231786 5.522234 43 H 4.949314 5.355861 7.154967 5.826325 3.494613 44 H 6.457982 4.455883 4.798665 7.242045 7.036865 45 H 6.334390 6.879547 8.581734 6.861448 4.839880 46 H 4.573013 5.191703 6.164961 4.615548 3.722033 47 H 8.290732 8.752517 10.406924 8.609130 6.866844 48 H 7.054404 7.519949 8.542385 6.965665 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767129 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398106 4.190194 6.857551 4.126820 4.810257 22 C 6.645745 7.245284 1.368252 8.000827 8.518340 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905297 7.744995 1.475048 9.253358 9.116283 25 C 4.530518 4.160763 7.376247 5.128557 4.793555 26 C 9.120736 9.105982 2.508358 10.482699 10.472968 27 C 8.091294 7.513276 2.483405 9.388917 8.886506 28 C 10.315653 10.099423 3.779040 11.669331 11.478154 29 C 9.414256 8.684322 3.762842 10.693705 10.045169 30 C 10.446895 9.911032 4.266838 11.764974 11.284591 31 C 11.800683 11.136589 5.705032 13.103468 12.499016 32 H 2.764787 3.838768 4.315548 3.982446 4.802745 33 H 4.122619 4.471437 3.646372 5.449180 5.723260 34 H 2.942622 4.212123 4.664321 4.231380 5.212359 35 H 4.562694 3.779977 4.065107 5.580967 4.942175 36 H 3.396579 2.952237 5.333824 4.171897 3.800952 37 H 4.583020 4.585395 4.292723 5.540188 5.537587 38 H 3.965330 2.860465 4.912202 5.016831 4.174284 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651152 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330073 4.696288 7.080682 3.993461 5.207725 43 H 7.560498 8.280088 2.212981 8.906809 9.541347 44 H 5.404996 4.680734 8.118800 5.875284 5.197066 45 H 9.245221 9.498289 2.735605 10.610024 10.839690 46 H 7.320693 6.546645 2.670844 8.573774 7.909266 47 H 11.252720 11.133503 4.656008 12.615135 12.510778 48 H 9.752970 8.767691 4.633069 10.977083 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758952 8.821416 0.000000 24 C 7.918196 2.537393 9.766433 0.000000 25 C 2.090236 7.695720 5.221106 8.150165 0.000000 26 C 9.003323 3.025037 11.070237 1.401045 9.316713 27 C 8.078543 3.766072 9.710871 1.400617 7.961477 28 C 10.076458 4.406672 12.172458 2.421670 10.187054 29 C 9.256995 4.947781 10.945538 2.421381 8.959764 30 C 10.190510 5.204644 12.115774 2.791943 10.024370 31 C 11.451286 6.618713 13.392891 4.230154 11.141198 32 H 4.771643 4.231915 4.832352 5.696926 5.925475 33 H 3.247461 3.810829 6.103122 4.673947 3.887820 34 H 2.644019 4.430026 5.190936 5.952990 4.134143 35 H 6.319823 4.864805 5.706917 4.855064 6.508482 36 H 5.987931 5.799204 4.310927 6.371335 6.459724 37 H 6.876799 4.681366 5.933981 5.332543 7.535321 38 H 3.771937 5.618770 5.064295 5.613397 3.253631 39 H 4.686743 7.215981 3.373129 7.353770 4.248619 40 H 4.576616 8.516303 2.162656 9.981150 5.824613 41 H 5.648964 9.387092 2.140922 9.782589 5.311079 42 H 1.081176 6.848189 4.882673 8.255943 3.151150 43 H 7.545277 1.079838 9.791164 2.941993 8.480731 44 H 3.134362 8.546868 5.754873 8.764116 1.080414 45 H 9.151750 2.730054 11.315508 2.161486 9.687333 46 H 7.431137 4.028047 8.798800 2.145881 7.197779 47 H 10.952605 5.071802 13.167734 3.406368 11.125328 48 H 9.584028 5.889878 11.097353 3.406282 9.060819 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148992 8.075956 7.527909 8.390404 33 H 5.777820 4.945326 6.873887 6.188536 7.049688 34 H 6.985779 6.416469 8.216145 7.736827 8.546312 35 H 6.174884 4.652209 7.114087 5.834946 6.967791 36 H 7.647701 6.341404 8.703460 7.575825 8.671496 37 H 6.463143 5.534480 7.556048 6.774833 7.691238 38 H 6.953309 5.251468 7.813085 6.339497 7.545533 39 H 8.744639 6.942998 9.630146 8.022095 9.308767 40 H 11.152232 10.223567 12.387274 11.555181 12.571272 41 H 11.163653 9.422916 12.095398 10.502773 11.794640 42 H 9.271249 8.578377 10.424414 9.811846 10.669266 43 H 2.918958 4.303483 4.249726 5.302153 5.278854 44 H 9.937154 8.431346 10.706440 9.320236 10.423605 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374494 3.334603 0.000000 34 H 9.924468 2.566978 1.782948 0.000000 35 H 8.216368 3.061722 4.256656 4.694775 0.000000 36 H 9.955456 2.505356 4.743353 4.526532 1.777876 37 H 9.003838 2.489526 4.906076 4.832810 1.774883 38 H 8.724900 4.038434 2.560080 3.504352 3.444075 39 H 10.465613 4.291169 4.512848 4.671385 3.443202 40 H 13.936254 4.519374 6.127593 4.697638 6.468650 41 H 12.945128 5.776031 6.578455 6.220293 5.492462 42 H 11.976967 4.679788 3.639200 2.536350 6.705833 43 H 6.621322 5.168722 4.626639 5.191915 5.927361 44 H 11.451956 6.865455 4.777052 5.185850 7.122941 45 H 4.587883 6.828333 5.988029 6.993154 6.630782 46 H 4.602633 5.585733 4.437632 5.914243 3.810998 47 H 2.673017 8.952835 7.771414 9.058205 8.129093 48 H 2.673021 8.063409 6.671834 8.275713 6.063608 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955958 4.797242 0.000000 39 H 3.077611 4.621770 2.399862 0.000000 40 H 4.995312 6.212457 5.991675 4.955479 0.000000 41 H 4.453613 6.224428 4.735080 2.503623 4.296627 42 H 6.210657 6.993536 4.582501 5.349894 4.205980 43 H 6.844187 5.659181 6.596738 8.270933 9.355817 44 H 7.145231 8.296226 3.771421 4.611086 6.599769 45 H 7.949027 6.662820 7.476503 9.249038 11.191678 46 H 5.522682 4.943174 4.327182 5.919784 9.460102 47 H 9.684752 8.462136 8.848612 10.690283 13.295985 48 H 7.829912 7.198224 6.429608 8.000166 11.895197 41 42 43 44 45 41 H 0.000000 42 H 6.132310 0.000000 43 H 10.429070 7.498148 0.000000 44 H 5.515675 4.167306 9.335149 0.000000 45 H 11.601652 9.297566 2.271425 10.387069 0.000000 46 H 8.400225 7.998446 4.771071 7.636363 4.294261 47 H 13.148888 11.253785 4.707472 11.655036 2.462724 48 H 10.447395 10.229831 6.321817 9.306386 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893469 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468794351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3343 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000417 -0.000003201 -0.000001810 2 9 0.000000282 -0.000002359 -0.000000522 3 9 -0.000000041 0.000001275 -0.000000274 4 8 -0.000000334 0.000001435 0.000000603 5 7 -0.000000000 -0.000000983 0.000002684 6 7 0.000000074 -0.000000333 -0.000001230 7 7 -0.000000349 0.000000194 0.000003508 8 7 -0.000000327 -0.000001313 0.000004761 9 7 -0.000000223 0.000002796 0.000000118 10 6 0.000000089 -0.000000022 0.000000021 11 6 0.000000147 -0.000000363 -0.000001687 12 6 -0.000000000 -0.000001459 0.000001214 13 6 0.000000098 0.000000369 0.000000077 14 6 0.000000097 0.000001038 -0.000002823 15 6 0.000000206 -0.000001031 -0.000001698 16 6 0.000000120 -0.000000953 -0.000000337 17 6 -0.000000297 0.000001923 0.000000089 18 6 0.000000293 -0.000001068 -0.000001329 19 6 -0.000000022 -0.000000600 -0.000000544 20 6 -0.000000197 0.000002215 0.000000159 21 6 -0.000000108 -0.000001854 0.000003592 22 6 0.000000371 -0.000002686 -0.000001675 23 6 -0.000000086 0.000000940 -0.000000255 24 6 0.000000126 -0.000000348 -0.000000998 25 6 -0.000000013 0.000000017 0.000004918 26 6 0.000000007 -0.000001149 -0.000001341 27 6 -0.000000092 0.000001288 -0.000000351 28 6 0.000000111 -0.000000301 -0.000000968 29 6 -0.000000209 0.000002094 -0.000000249 30 6 -0.000000049 0.000001316 -0.000000427 31 6 -0.000000221 0.000002000 -0.000000149 32 1 0.000000242 -0.000001447 -0.000002122 33 1 -0.000000001 -0.000001376 0.000001505 34 1 0.000000169 -0.000002576 0.000000850 35 1 -0.000000039 0.000001988 -0.000002374 36 1 0.000000026 0.000001459 -0.000002904 37 1 0.000000212 0.000000673 -0.000004049 38 1 -0.000000212 0.000001518 0.000001757 39 1 -0.000000275 0.000002871 0.000000437 40 1 0.000000208 -0.000001600 -0.000000705 41 1 -0.000000317 0.000003436 0.000000335 42 1 0.000000110 -0.000003138 0.000002990 43 1 0.000000451 -0.000003672 -0.000001600 44 1 -0.000000480 0.000001009 0.000005761 45 1 0.000000323 -0.000002334 -0.000001700 46 1 -0.000000156 0.000001919 -0.000000316 47 1 0.000000173 -0.000000947 -0.000001172 48 1 -0.000000307 0.000003342 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001583 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 0.000000053 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 34 DE= -4.50D-11 DEPred=-7.96D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00268 0.00331 0.00482 0.00570 Eigenvalues --- 0.00908 0.00951 0.01261 0.01396 0.01503 Eigenvalues --- 0.01585 0.01841 0.01929 0.02074 0.02099 Eigenvalues --- 0.02143 0.02152 0.02161 0.02186 0.02187 Eigenvalues --- 0.02199 0.02205 0.02211 0.02216 0.02236 Eigenvalues --- 0.02258 0.02273 0.02281 0.02306 0.02464 Eigenvalues --- 0.02491 0.02508 0.02572 0.02804 0.03982 Eigenvalues --- 0.04464 0.04897 0.05165 0.05342 0.05604 Eigenvalues --- 0.05645 0.05731 0.05870 0.06684 0.07038 Eigenvalues --- 0.07671 0.08229 0.08386 0.09247 0.12498 Eigenvalues --- 0.14371 0.14794 0.15845 0.15967 0.15976 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16085 0.16116 0.16314 0.17079 Eigenvalues --- 0.17570 0.19527 0.20505 0.20971 0.22031 Eigenvalues --- 0.22456 0.22735 0.23435 0.23945 0.24033 Eigenvalues --- 0.24314 0.24476 0.24888 0.24916 0.24994 Eigenvalues --- 0.25257 0.25510 0.25969 0.26641 0.27672 Eigenvalues --- 0.28272 0.29023 0.29464 0.30740 0.31505 Eigenvalues --- 0.32571 0.32862 0.33858 0.34047 0.34457 Eigenvalues --- 0.34557 0.34573 0.34656 0.34933 0.35126 Eigenvalues --- 0.35408 0.35477 0.35496 0.35550 0.35631 Eigenvalues --- 0.35666 0.35713 0.35918 0.36093 0.36292 Eigenvalues --- 0.37081 0.39638 0.40386 0.42156 0.42438 Eigenvalues --- 0.42900 0.43162 0.44530 0.45877 0.46313 Eigenvalues --- 0.46700 0.46799 0.47272 0.47494 0.47628 Eigenvalues --- 0.48030 0.49214 0.49622 0.50382 0.52485 Eigenvalues --- 0.52979 0.53227 0.54671 0.56841 0.60765 Eigenvalues --- 0.63760 0.65602 1.29336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.08325981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14129540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92885 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 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2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81316 0.00000 0.00000 -0.00000 -0.00000 -0.81316 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02887 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 0.00000 0.00000 0.00001 0.00001 -1.02099 D11 1.05514 0.00000 0.00000 0.00001 0.00001 1.05514 D12 3.12547 0.00000 0.00000 0.00001 0.00001 3.12548 D13 1.96440 0.00000 0.00000 0.00001 0.00001 1.96441 D14 -2.24264 0.00000 0.00000 0.00001 0.00001 -2.24264 D15 -0.17231 0.00000 0.00000 0.00001 0.00001 -0.17230 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91946 0.00000 0.00000 0.00001 0.00001 -0.91945 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D32 -3.00159 0.00000 0.00000 0.00001 0.00001 -3.00158 D33 -2.98547 0.00000 0.00000 0.00001 0.00001 -2.98546 D34 -0.83433 0.00000 0.00000 0.00001 0.00001 -0.83432 D35 1.21559 0.00000 0.00000 0.00001 0.00001 1.21560 D36 1.17445 0.00000 0.00000 0.00001 0.00001 1.17446 D37 -2.95759 0.00000 0.00000 0.00001 0.00001 -2.95758 D38 -0.90767 0.00000 0.00000 0.00001 0.00001 -0.90766 D39 1.29184 -0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89923 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26042 D48 -3.03932 0.00000 0.00000 0.00001 0.00001 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10460 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18608 D51 -1.95320 -0.00000 0.00000 0.00000 0.00000 -1.95319 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93264 D53 2.21127 -0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10815 -0.00000 0.00000 0.00000 0.00000 1.10815 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99254 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05886 0.00000 0.00000 0.00000 0.00000 -1.05886 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03023 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05631 0.00000 0.00000 0.00000 0.00000 1.05631 D62 -1.03709 -0.00000 0.00000 0.00000 0.00000 -1.03709 D63 1.86228 -0.00000 0.00000 -0.00000 -0.00000 1.86228 D64 -1.28019 0.00000 0.00000 0.00001 0.00001 -1.28019 D65 -2.25862 -0.00000 0.00000 -0.00000 -0.00000 -2.25862 D66 0.88210 0.00000 0.00000 0.00001 0.00001 0.88210 D67 -0.17267 -0.00000 0.00000 -0.00000 -0.00000 -0.17267 D68 2.96804 0.00000 0.00000 0.00001 0.00001 2.96805 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95430 -0.00000 0.00000 -0.00005 -0.00005 -2.95435 D90 0.18747 -0.00000 0.00000 -0.00005 -0.00005 0.18743 D91 0.19617 -0.00000 0.00000 -0.00005 -0.00005 0.19612 D92 -2.94524 0.00000 0.00000 -0.00005 -0.00005 -2.94529 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.300045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751441 -1.560204 2.611983 2 9 0 -3.552196 -0.911005 1.745673 3 9 0 -6.943097 -0.983004 -1.477755 4 8 0 -0.785016 0.298101 -1.230263 5 7 0 -2.192946 2.003637 0.778995 6 7 0 1.566524 -1.041471 0.239798 7 7 0 -1.985855 2.739924 -0.332074 8 7 0 -3.815882 3.469132 0.763781 9 7 0 8.688758 0.796671 -1.724812 10 6 0 -1.505398 -0.183562 -0.122312 11 6 0 -0.869003 -1.543452 0.285264 12 6 0 -1.378984 0.831660 1.039027 13 6 0 -2.976905 -0.398790 -0.489389 14 6 0 -0.780955 -2.493059 -0.912078 15 6 0 0.495671 -1.356696 0.897373 16 6 0 -3.934026 -0.757194 0.457722 17 6 0 -3.423597 -0.245669 -1.802503 18 6 0 2.664836 -0.936527 1.069389 19 6 0 -5.270653 -0.959290 0.161994 20 6 0 -4.756623 -0.439916 -2.153043 21 6 0 -3.293414 2.441152 1.410267 22 6 0 2.410075 -1.179659 2.391545 23 6 0 -5.655614 -0.793355 -1.159887 24 6 0 3.969110 -0.574434 0.483281 25 6 0 -2.982676 3.607684 -0.296111 26 6 0 5.153913 -0.668038 1.225174 27 6 0 4.027187 -0.127069 -0.842697 28 6 0 6.370059 -0.314273 0.662855 29 6 0 5.239201 0.227676 -1.415819 30 6 0 6.414201 0.136044 -0.662015 31 6 0 7.674179 0.502022 -1.251052 32 1 0 -1.523734 -1.975493 1.049567 33 1 0 -0.333086 1.138568 1.117492 34 1 0 -1.706349 0.406851 1.987918 35 1 0 -0.117205 -2.072698 -1.668220 36 1 0 -1.769041 -2.648673 -1.351154 37 1 0 -0.384610 -3.459346 -0.593087 38 1 0 -1.019293 1.235577 -1.346997 39 1 0 -2.698157 0.024311 -2.560913 40 1 0 -5.980148 -1.232906 0.932613 41 1 0 -5.100906 -0.322030 -3.173267 42 1 0 -3.660459 1.989073 2.321225 43 1 0 3.088533 -1.148583 3.231056 44 1 0 -3.105029 4.364398 -1.057497 45 1 0 5.132266 -1.031762 2.246783 46 1 0 3.108895 -0.059950 -1.414122 47 1 0 7.285531 -0.389783 1.238658 48 1 0 5.282076 0.576224 -2.441589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437707 0.000000 3 F 8.732985 4.679090 0.000000 4 O 4.536171 4.239742 6.294795 0.000000 5 N 4.972949 3.358149 6.047882 2.988016 0.000000 6 N 2.561387 5.337225 8.681420 3.079817 4.867960 7 N 5.886540 4.483272 6.304524 2.865529 1.348880 8 N 7.040633 4.496581 5.884341 4.818485 2.186739 9 N 9.346852 12.837499 15.734776 9.499766 11.231087 10 C 3.803266 2.864946 5.660822 1.406594 2.463517 11 C 2.835443 3.119664 6.349563 2.386461 3.818172 12 C 3.568461 2.873861 6.370758 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416387 2.827551 14 C 3.954423 4.152867 6.369635 2.809241 5.007367 15 C 1.745486 4.159745 7.817682 2.984183 4.305173 16 C 5.219125 1.352134 3.584909 3.725480 3.279751 17 C 6.216642 3.612307 3.610541 2.754134 3.638408 18 C 2.535675 6.253758 9.939943 4.325989 5.685679 19 C 6.529101 2.337405 2.342309 4.862134 4.316469 20 C 7.368805 4.107621 2.351941 4.143652 4.597851 21 C 5.815137 3.378819 5.778036 4.225769 1.341996 22 C 1.715946 6.003165 10.123832 5.050730 5.824217 23 C 7.474317 3.588939 1.339634 4.991888 4.855151 24 C 3.982023 7.633934 11.094541 5.128281 6.686168 25 C 7.007690 4.991171 6.177025 4.081138 2.086263 26 C 4.701166 8.725038 12.399302 6.498729 7.830279 27 C 4.971841 8.047438 11.021935 4.846471 6.771991 28 C 6.076208 9.998986 13.500723 7.426573 8.871936 29 C 6.289649 9.411710 12.242466 6.027486 7.950350 30 C 6.757452 10.306422 13.428891 7.223427 8.924539 31 C 8.191466 11.705063 14.694266 8.461678 10.185093 32 H 2.791062 2.394234 6.061509 3.303417 4.044074 33 H 3.270026 3.867561 7.411385 2.534281 2.078944 34 H 3.209283 2.280915 6.431649 3.349234 2.061067 35 H 4.397424 4.980297 6.914949 2.501693 5.187878 36 H 4.821208 3.973596 5.437034 3.109083 5.134318 37 H 3.894846 4.690143 7.066022 3.832065 5.915816 38 H 5.159981 4.537402 6.326979 0.973331 2.547003 39 H 6.416328 4.488972 4.495267 2.346423 3.915093 40 H 6.945624 2.580628 2.607603 5.831930 4.984145 41 H 8.321788 5.190506 2.589462 4.773545 5.430039 42 H 5.669812 2.958620 5.834484 4.872435 2.128915 43 H 2.452485 6.808971 11.083046 6.082815 6.621414 44 H 7.964820 5.990625 6.595612 4.684771 3.126946 45 H 4.427668 8.699745 12.636809 6.990895 8.063919 46 H 4.900803 7.421504 10.094484 3.914658 6.097350 47 H 6.778661 10.862093 14.497747 8.467732 9.786792 48 H 7.115445 9.888850 12.361837 6.193082 8.263512 6 7 8 9 10 6 N 0.000000 7 N 5.219711 0.000000 8 N 7.042044 2.254249 0.000000 9 N 7.613454 10.939073 13.026940 0.000000 10 C 3.209959 2.970119 4.411991 10.365794 0.000000 11 C 2.487136 4.469426 5.834301 10.043276 1.555769 12 C 3.580978 2.426866 3.601457 10.440280 1.547696 13 C 4.646235 3.295216 4.151522 11.791654 1.531796 14 C 2.990750 5.401138 6.896883 10.057750 2.546041 15 C 1.295568 4.944877 6.472708 8.867893 2.533827 16 C 5.512200 4.080316 4.239040 12.903977 2.561977 17 C 5.450285 3.625332 4.532047 12.157371 2.550762 18 C 1.380407 6.091741 7.842380 6.862884 4.402040 19 C 6.838113 4.971738 4.699939 14.195372 3.854831 20 C 6.787470 4.593959 4.967243 13.508916 3.841881 21 C 6.092426 2.198801 1.321991 12.494219 3.526318 22 C 2.315317 6.488870 7.938729 7.763514 4.758426 23 C 7.360703 5.161052 5.025326 14.443280 4.321192 24 C 2.459640 6.863773 8.776970 5.388013 5.521754 25 C 6.526643 1.322102 1.355286 12.089887 4.072604 26 C 3.738954 8.063220 9.888695 4.831451 6.811524 27 C 2.839506 6.681098 8.776512 4.833391 5.579574 28 C 4.876653 8.952055 10.866357 3.508777 7.915579 29 C 4.223785 7.725758 9.861654 3.509797 6.879818 30 C 5.069495 8.800568 10.853431 2.596070 7.944399 31 C 6.473674 9.958363 12.036810 1.157859 9.274089 32 H 3.328335 4.935346 5.914352 10.939702 2.141181 33 H 3.021826 2.719784 4.205533 9.465160 2.158578 34 H 3.983121 3.302077 3.914870 11.045116 2.200462 35 H 2.745707 5.332773 7.092723 9.261829 2.808158 36 H 4.029915 5.488398 6.788965 11.017059 2.767008 37 H 3.216634 6.408046 7.849747 10.085657 3.494075 38 H 3.793325 2.056057 4.155125 9.725309 1.936519 39 H 5.212234 3.584641 4.916267 11.443665 2.722620 40 H 7.580824 5.773836 5.178968 15.045195 4.715652 41 H 7.524707 5.210708 5.614671 13.910584 4.717539 42 H 6.390453 3.226154 2.154151 13.049729 3.916057 43 H 3.357917 7.318865 8.664969 7.727041 5.768929 44 H 7.261529 2.101834 2.150317 12.339668 4.910940 45 H 4.091772 8.458354 10.125546 5.636077 7.098636 46 H 2.465308 5.913256 8.071568 5.653778 4.793303 47 H 5.842043 9.910644 11.762573 3.486958 8.898045 48 H 4.859228 7.871116 10.070558 3.488245 7.212914 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901051 3.063793 0.000000 15 C 1.507279 2.885013 3.859984 2.489017 0.000000 16 C 3.168960 3.064411 1.393396 3.851160 4.491649 17 C 3.545273 3.662700 1.395439 3.581505 4.887164 18 C 3.670317 4.413602 5.877770 4.268779 2.216169 19 C 4.441954 4.372845 2.449436 4.864510 5.826594 20 C 4.719822 4.818159 2.436562 4.643418 6.142647 21 C 4.797965 2.528503 3.431346 6.004346 5.389237 22 C 3.914220 4.497963 6.158659 4.777197 2.434920 23 C 5.055962 5.075969 2.789396 5.168433 6.510605 24 C 4.938172 5.557702 7.015986 5.309545 3.584436 25 C 5.598198 3.472857 4.011137 6.515064 6.178056 26 C 6.158352 6.705407 8.313989 6.566674 4.720267 27 C 5.220261 5.804027 7.018259 5.359194 4.124492 28 C 7.352379 7.842341 9.418096 7.639668 5.970768 29 C 6.583369 7.084591 8.291871 6.625590 5.510187 30 C 7.534129 8.006944 9.407907 7.664528 6.299917 31 C 8.917971 9.344136 10.716211 8.976342 7.720203 32 H 1.095213 2.810902 2.639334 2.160474 2.117562 33 H 2.858853 1.092818 3.454752 4.184311 2.638491 34 H 2.721003 1.089966 2.898347 4.204260 3.024612 35 H 2.159029 4.166121 3.517030 1.090422 2.733230 36 H 2.170126 4.240026 2.695097 1.092390 3.442963 37 H 2.162588 4.697372 4.012200 1.092042 2.723509 38 H 3.226432 2.446555 2.690519 3.761474 3.748625 39 H 3.728862 3.918111 2.132587 3.568119 4.905860 40 H 5.161327 5.044251 3.425975 5.658840 6.477098 41 H 5.600206 5.738216 3.423518 5.337445 6.997307 42 H 4.941264 2.861603 3.750824 6.231797 5.522223 43 H 4.949313 5.355843 7.154959 5.826329 3.494613 44 H 6.457981 4.455882 4.798658 7.242043 7.036866 45 H 6.334399 6.879490 8.581721 6.861485 4.839886 46 H 4.573004 5.191720 6.164974 4.615518 3.722029 47 H 8.290739 8.752462 10.406912 8.609160 6.866848 48 H 7.054398 7.519950 8.542394 6.965648 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629575 6.767131 0.000000 19 C 1.383788 2.789286 7.987231 0.000000 20 C 2.755617 1.391965 8.106093 2.427626 0.000000 21 C 3.398108 4.190209 6.857525 4.126822 4.810271 22 C 6.645732 7.245282 1.368252 8.000814 8.518336 23 C 2.362590 2.386381 8.615106 1.386758 1.385446 24 C 7.905290 7.744999 1.475048 9.253353 9.116288 25 C 4.530507 4.160764 7.376235 5.128543 4.793553 26 C 9.120722 9.105982 2.508359 10.482688 10.472971 27 C 8.091295 7.513287 2.483405 9.388920 8.886518 28 C 10.315639 10.099425 3.779041 11.669321 11.478158 29 C 9.414256 8.684334 3.762842 10.693709 10.045182 30 C 10.446888 9.911038 4.266838 11.764971 11.284600 31 C 11.800676 11.136596 5.705032 13.103465 12.499027 32 H 2.764786 3.838760 4.315548 3.982443 4.802737 33 H 4.122618 4.471437 3.646350 5.449179 5.723259 34 H 2.942625 4.212127 4.664292 4.231382 5.212364 35 H 4.562708 3.779986 4.065113 5.580984 4.942189 36 H 3.396599 2.952237 5.333829 4.171920 3.800958 37 H 4.583032 4.585395 4.292733 5.540202 5.537592 38 H 3.965327 2.860464 4.912205 5.016827 4.174281 39 H 3.354143 1.083668 6.547060 3.872909 2.149220 40 H 2.153703 3.871879 8.651144 1.082637 3.412787 41 H 3.838627 2.167530 8.870427 3.399835 1.083183 42 H 3.330084 4.696308 7.080649 3.993475 5.207747 43 H 7.560482 8.280085 2.212982 8.906793 9.541342 44 H 5.404982 4.680731 8.118793 5.875265 5.197059 45 H 9.245202 9.498287 2.735606 10.610010 10.839690 46 H 7.320702 6.546662 2.670844 8.573784 7.909282 47 H 11.252702 11.133502 4.656008 12.615122 12.510781 48 H 9.752976 8.767707 4.633069 10.977091 10.094121 21 22 23 24 25 21 C 0.000000 22 C 6.826636 0.000000 23 C 4.758961 8.821408 0.000000 24 C 7.918164 2.537393 9.766434 0.000000 25 C 2.090236 7.695708 5.221096 8.150147 0.000000 26 C 9.003258 3.025034 11.070235 1.401045 9.316663 27 C 8.078540 3.766076 9.710880 1.400616 7.961490 28 C 10.076393 4.406670 12.172457 2.421670 10.187002 29 C 9.256985 4.947784 10.945547 2.421382 8.959770 30 C 10.190469 5.204645 12.115778 2.791944 10.024344 31 C 11.451243 6.618713 13.392897 4.230154 11.141168 32 H 4.771648 4.231915 4.832346 5.696927 5.925473 33 H 3.247458 3.810816 6.103121 4.673916 3.887820 34 H 2.644019 4.429997 5.190940 5.952956 4.134143 35 H 6.319829 4.864808 5.706934 4.855072 6.508483 36 H 5.987944 5.799207 4.310944 6.371342 6.459724 37 H 6.876805 4.681374 5.933992 5.332556 7.535321 38 H 3.771942 5.618774 5.064291 5.613396 3.253633 39 H 4.686760 7.215984 3.373129 7.353779 4.248628 40 H 4.576613 8.516287 2.162656 9.981143 5.824595 41 H 5.648980 9.387091 2.140922 9.782598 5.311080 42 H 1.081176 6.848152 4.882692 8.255903 3.151150 43 H 7.545245 1.079838 9.791153 2.941994 8.480718 44 H 3.134362 8.546861 5.754857 8.764103 1.080414 45 H 9.151665 2.730047 11.315502 2.161486 9.687263 46 H 7.431167 4.028053 8.798814 2.145880 7.197828 47 H 10.952522 5.071798 13.167730 3.406368 11.125258 48 H 9.584038 5.889882 11.097367 3.406282 9.060847 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806706 6.148989 8.075962 7.527906 8.390406 33 H 5.777766 4.945317 6.873833 6.188519 7.049651 34 H 6.985726 6.416455 8.216092 7.736808 8.546275 35 H 6.174908 4.652198 7.114110 5.834939 6.967801 36 H 7.647723 6.341394 8.703482 7.575818 8.671505 37 H 6.463181 5.534467 7.556085 6.774826 7.691255 38 H 6.953293 5.251484 7.813069 6.339507 7.545528 39 H 8.744645 6.943014 9.630153 8.022111 9.308779 40 H 11.152219 10.223569 12.387262 11.555182 12.571266 41 H 11.163660 9.422932 12.095408 10.502791 11.794655 42 H 9.271177 8.578367 10.424341 9.811828 10.669218 43 H 2.918952 4.303490 4.249722 5.302160 5.278857 44 H 9.937109 8.431366 10.706393 9.320250 10.423585 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799619 0.000000 33 H 8.374454 3.334612 0.000000 34 H 9.924429 2.566985 1.782948 0.000000 35 H 8.216378 3.061722 4.256645 4.694772 0.000000 36 H 9.955466 2.505356 4.743351 4.526539 1.777876 37 H 9.003856 2.489525 4.906072 4.832810 1.774883 38 H 8.724893 4.038434 2.560077 3.504353 3.444072 39 H 10.465625 4.291160 4.512848 4.671389 3.443206 40 H 13.936248 4.519374 6.127592 4.697640 6.468669 41 H 12.945144 5.776022 6.578454 6.220298 5.492475 42 H 11.976916 4.679796 3.639196 2.536349 6.705842 43 H 6.621324 5.168721 4.626628 5.191884 5.927365 44 H 11.451932 6.865452 4.777052 5.185850 7.122941 45 H 4.587883 6.828344 5.987963 6.993088 6.630818 46 H 4.602632 5.585725 4.437651 5.914250 3.810963 47 H 2.673017 8.952842 7.771349 9.058142 8.129123 48 H 2.673021 8.063404 6.671831 8.275705 6.063590 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955950 4.797239 0.000000 39 H 3.077600 4.621765 2.399863 0.000000 40 H 4.995338 6.212475 5.991670 4.955479 0.000000 41 H 4.453615 6.224430 4.735078 2.503623 4.296627 42 H 6.210677 6.993545 4.582507 5.349914 4.205989 43 H 6.844190 5.659188 6.596743 8.270935 9.355796 44 H 7.145227 8.296224 3.771423 4.611091 6.599747 45 H 7.949062 6.662878 7.476480 9.249041 11.191659 46 H 5.522654 4.943133 4.327219 5.919804 9.460110 47 H 9.684781 8.462184 8.848588 10.690288 13.295968 48 H 7.829895 7.198202 6.429628 8.000185 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132334 0.000000 43 H 10.429067 7.498105 0.000000 44 H 5.515670 4.167306 9.335141 0.000000 45 H 11.601658 9.297473 2.271406 10.387003 0.000000 46 H 8.400244 7.998467 4.771081 7.636419 4.294261 47 H 13.148897 11.253694 4.707464 11.654970 2.462723 48 H 10.447417 10.229833 6.321826 9.306423 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618532 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4477230204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000414 -0.000003155 -0.000001770 2 9 0.000000246 -0.000002461 -0.000000586 3 9 -0.000000134 0.000001210 -0.000000325 4 8 -0.000000087 0.000001353 0.000000555 5 7 -0.000000062 -0.000001426 0.000003025 6 7 0.000000015 -0.000000191 -0.000001364 7 7 -0.000000329 0.000000346 0.000003880 8 7 -0.000000105 -0.000001334 0.000004663 9 7 -0.000000323 0.000002664 0.000000111 10 6 -0.000000023 0.000000075 0.000000093 11 6 0.000000217 -0.000000595 -0.000001624 12 6 0.000000067 -0.000001351 0.000001292 13 6 -0.000000122 0.000000277 -0.000000031 14 6 0.000000057 0.000001068 -0.000002783 15 6 0.000000237 -0.000000919 -0.000001687 16 6 0.000000136 -0.000000773 -0.000000466 17 6 -0.000000164 0.000001908 0.000000223 18 6 0.000000137 -0.000001216 -0.000001319 19 6 0.000000073 -0.000000647 -0.000000484 20 6 -0.000000160 0.000002246 0.000000082 21 6 0.000000028 -0.000001946 0.000003310 22 6 0.000000284 -0.000002670 -0.000001510 23 6 -0.000000065 0.000000936 -0.000000055 24 6 0.000000070 -0.000000267 -0.000001035 25 6 -0.000000465 0.000000347 0.000004645 26 6 0.000000312 -0.000001093 -0.000001224 27 6 -0.000000071 0.000001362 -0.000000580 28 6 0.000000119 -0.000000323 -0.000001085 29 6 -0.000000182 0.000002097 -0.000000155 30 6 -0.000000128 0.000001211 -0.000000360 31 6 -0.000000123 0.000002164 -0.000000133 32 1 0.000000281 -0.000001419 -0.000002108 33 1 0.000000074 -0.000001424 0.000001568 34 1 0.000000199 -0.000002542 0.000000757 35 1 -0.000000022 0.000001989 -0.000002411 36 1 0.000000059 0.000001496 -0.000002895 37 1 0.000000188 0.000000663 -0.000004046 38 1 -0.000000262 0.000001544 0.000001738 39 1 -0.000000313 0.000002895 0.000000468 40 1 0.000000207 -0.000001624 -0.000000701 41 1 -0.000000348 0.000003438 0.000000268 42 1 0.000000121 -0.000003132 0.000002892 43 1 0.000000458 -0.000003717 -0.000001638 44 1 -0.000000467 0.000001055 0.000005772 45 1 0.000000322 -0.000002410 -0.000001701 46 1 -0.000000177 0.000001937 -0.000000310 47 1 0.000000144 -0.000000992 -0.000001178 48 1 -0.000000331 0.000003345 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000065 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 35 DE= 9.09D-11 DEPred=-1.30D-11 R=-7.00D+00 Trust test=-7.00D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00258 0.00323 0.00474 0.00568 Eigenvalues --- 0.00905 0.00959 0.01256 0.01398 0.01503 Eigenvalues --- 0.01588 0.01840 0.01929 0.02072 0.02099 Eigenvalues --- 0.02143 0.02152 0.02161 0.02186 0.02188 Eigenvalues --- 0.02199 0.02206 0.02210 0.02217 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02305 0.02463 Eigenvalues --- 0.02489 0.02511 0.02587 0.02802 0.03967 Eigenvalues --- 0.04443 0.04888 0.05156 0.05323 0.05595 Eigenvalues --- 0.05644 0.05732 0.05869 0.06671 0.07032 Eigenvalues --- 0.07676 0.08243 0.08385 0.09248 0.12499 Eigenvalues --- 0.14283 0.14806 0.15832 0.15953 0.15976 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16013 0.16084 0.16114 0.16305 0.17074 Eigenvalues --- 0.17569 0.19480 0.20492 0.21019 0.22039 Eigenvalues --- 0.22454 0.22734 0.23428 0.23947 0.24024 Eigenvalues --- 0.24308 0.24488 0.24864 0.24916 0.24995 Eigenvalues --- 0.25265 0.25515 0.25969 0.26688 0.27682 Eigenvalues --- 0.28235 0.29027 0.29461 0.30754 0.31519 Eigenvalues --- 0.32495 0.32805 0.33849 0.34043 0.34449 Eigenvalues --- 0.34557 0.34574 0.34653 0.34935 0.35112 Eigenvalues --- 0.35398 0.35476 0.35494 0.35547 0.35628 Eigenvalues --- 0.35658 0.35712 0.35916 0.36089 0.36290 Eigenvalues --- 0.37076 0.39626 0.40370 0.42148 0.42409 Eigenvalues --- 0.42888 0.43144 0.44482 0.45878 0.46305 Eigenvalues --- 0.46700 0.46789 0.47276 0.47493 0.47634 Eigenvalues --- 0.48030 0.49114 0.49633 0.50394 0.52472 Eigenvalues --- 0.52966 0.53218 0.54658 0.56841 0.60753 Eigenvalues --- 0.63468 0.65642 1.29245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.76359186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43344232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13606 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81316 0.00000 0.00000 0.00000 0.00000 -0.81316 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02887 -0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02099 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.453791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560162 2.612002 2 9 0 -3.552206 -0.911015 1.745670 3 9 0 -6.943080 -0.983037 -1.477786 4 8 0 -0.785011 0.298117 -1.230241 5 7 0 -2.192971 2.003646 0.778999 6 7 0 1.566528 -1.041456 0.239809 7 7 0 -1.985865 2.739938 -0.332063 8 7 0 -3.815927 3.469118 0.763750 9 7 0 8.688768 0.796620 -1.724842 10 6 0 -1.505399 -0.183550 -0.122296 11 6 0 -0.868998 -1.543435 0.285287 12 6 0 -1.379003 0.831675 1.039042 13 6 0 -2.976901 -0.398789 -0.489385 14 6 0 -0.780949 -2.493049 -0.912049 15 6 0 0.495677 -1.356670 0.897391 16 6 0 -3.934027 -0.757204 0.457717 17 6 0 -3.423585 -0.245668 -1.802503 18 6 0 2.664843 -0.936509 1.069395 19 6 0 -5.270649 -0.959312 0.161977 20 6 0 -4.756606 -0.439925 -2.153054 21 6 0 -3.293460 2.441144 1.410246 22 6 0 2.410086 -1.179626 2.391555 23 6 0 -5.655601 -0.793376 -1.159906 24 6 0 3.969118 -0.574430 0.483279 25 6 0 -2.982699 3.607685 -0.296122 26 6 0 5.153932 -0.668103 1.225147 27 6 0 4.027184 -0.127011 -0.842681 28 6 0 6.370077 -0.314350 0.662821 29 6 0 5.239199 0.227722 -1.415809 30 6 0 6.414209 0.136022 -0.662030 31 6 0 7.674188 0.501984 -1.251076 32 1 0 -1.523726 -1.975474 1.049594 33 1 0 -0.333108 1.138590 1.117519 34 1 0 -1.706377 0.406865 1.987930 35 1 0 -0.117204 -2.072689 -1.668197 36 1 0 -1.769035 -2.648672 -1.351121 37 1 0 -0.384596 -3.459331 -0.593054 38 1 0 -1.019291 1.235591 -1.346977 39 1 0 -2.698142 0.024322 -2.560906 40 1 0 -5.980148 -1.232937 0.932589 41 1 0 -5.100881 -0.322039 -3.173280 42 1 0 -3.660520 1.989057 2.321195 43 1 0 3.088549 -1.148541 3.231062 44 1 0 -3.105045 4.364400 -1.057508 45 1 0 5.132291 -1.031876 2.246739 46 1 0 3.108883 -0.059840 -1.414087 47 1 0 7.285559 -0.389916 1.238603 48 1 0 5.282065 0.576313 -2.441565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536161 4.239742 6.294796 0.000000 5 N 4.972952 3.358157 6.047884 2.988015 0.000000 6 N 2.561387 5.337234 8.681416 3.079811 4.867978 7 N 5.886534 4.483286 6.304539 2.865531 1.348880 8 N 7.040642 4.496585 5.884322 4.818475 2.186739 9 N 9.346851 12.837520 15.734767 9.499769 11.231134 10 C 3.803265 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349562 2.386461 3.818172 12 C 3.568463 2.873865 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954424 4.152850 6.369620 2.809247 5.007367 15 C 1.745486 4.159752 7.817683 2.984175 4.305179 16 C 5.219138 1.352134 3.584909 3.725481 3.279755 17 C 6.216646 3.612307 3.610541 2.754134 3.638403 18 C 2.535674 6.253775 9.939944 4.325983 5.685702 19 C 6.529116 2.337405 2.342309 4.862135 4.316473 20 C 7.368812 4.107621 2.351941 4.143653 4.597848 21 C 5.815151 3.378820 5.778016 4.225761 1.341996 22 C 1.715946 6.003186 10.123842 5.050721 5.824233 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633952 11.094539 5.128277 6.686200 25 C 7.007690 4.991182 6.177028 4.081134 2.086264 26 C 4.701166 8.725066 12.399303 6.498734 7.830343 27 C 4.971839 8.047445 11.021926 4.846458 6.771992 28 C 6.076208 9.999014 13.500722 7.426580 8.872001 29 C 6.289647 9.411719 12.242455 6.027478 7.950361 30 C 6.757451 10.306441 13.428884 7.223427 8.924580 31 C 8.191465 11.705083 14.694258 8.461681 10.185137 32 H 2.791064 2.394228 6.061517 3.303417 4.044071 33 H 3.270017 3.867563 7.411386 2.534283 2.078944 34 H 3.209297 2.280917 6.431646 3.349234 2.061067 35 H 4.397426 4.980282 6.914925 2.501698 5.187879 36 H 4.821209 3.973570 5.437014 3.109096 5.134316 37 H 3.894847 4.690128 7.066010 3.832069 5.915816 38 H 5.159970 4.537405 6.326982 0.973331 2.547000 39 H 6.416328 4.488972 4.495267 2.346423 3.915085 40 H 6.945642 2.580627 2.607603 5.831930 4.984152 41 H 8.321793 5.190506 2.589462 4.773545 5.430034 42 H 5.669834 2.958611 5.834450 4.872425 2.128915 43 H 2.452486 6.808996 11.083060 6.082804 6.621431 44 H 7.964817 5.990639 6.595622 4.684768 3.126946 45 H 4.427669 8.699780 12.636814 6.990904 8.064001 46 H 4.900800 7.421501 10.094470 3.914632 6.097316 47 H 6.778662 10.862127 14.497749 8.467743 9.786874 48 H 7.115443 9.888854 12.361821 6.193070 8.263503 6 7 8 9 10 6 N 0.000000 7 N 5.219720 0.000000 8 N 7.042060 2.254249 0.000000 9 N 7.613454 10.939109 13.027000 0.000000 10 C 3.209963 2.970123 4.411983 10.365806 0.000000 11 C 2.487135 4.469429 5.834295 10.043275 1.555770 12 C 3.580998 2.426866 3.601457 10.440321 1.547696 13 C 4.646235 3.295225 4.151507 11.791658 1.531796 14 C 2.990744 5.401145 6.896871 10.057738 2.546041 15 C 1.295568 4.944877 6.472713 8.867892 2.533827 16 C 5.512204 4.080330 4.239033 12.903987 2.561977 17 C 5.450279 3.625338 4.532021 12.157363 2.550762 18 C 1.380407 6.091752 7.842408 6.862883 4.402045 19 C 6.838114 4.971754 4.699929 14.195376 3.854831 20 C 6.787463 4.593969 4.967216 13.508904 3.841881 21 C 6.092447 2.198801 1.321991 12.494280 3.526310 22 C 2.315317 6.488873 7.938754 7.763512 4.758429 23 C 7.360700 5.161066 5.025307 14.443274 4.321192 24 C 2.459640 6.863792 8.777008 5.388012 5.521761 25 C 6.526653 1.322102 1.355286 12.089932 4.072602 26 C 3.738950 8.063271 9.888774 4.831451 6.811540 27 C 2.839511 6.681084 8.776512 4.833390 5.579573 28 C 4.876649 8.952108 10.866440 3.508777 7.915596 29 C 4.223789 7.725754 9.861665 3.509797 6.879820 30 C 5.069495 8.800596 10.853481 2.596070 7.944409 31 C 6.473674 9.958396 12.036867 1.157859 9.274100 32 H 3.328335 4.935349 5.914345 10.939700 2.141181 33 H 3.021852 2.719781 4.205537 9.465210 2.158578 34 H 3.983148 3.302077 3.914871 11.045163 2.200462 35 H 2.745703 5.332779 7.092711 9.261818 2.808157 36 H 4.029911 5.488407 6.788947 11.017048 2.767010 37 H 3.216624 6.408051 7.849736 10.085633 3.494075 38 H 3.793322 2.056058 4.155116 9.725322 1.936519 39 H 5.212226 3.584641 4.916238 11.443651 2.722621 40 H 7.580827 5.773853 5.178965 15.045203 4.715652 41 H 7.524699 5.210715 5.614640 13.910564 4.717539 42 H 6.390478 3.226154 2.154151 13.049798 3.916045 43 H 3.357917 7.318866 8.664998 7.727037 5.768932 44 H 7.261535 2.101835 2.150317 12.339708 4.910940 45 H 4.091763 8.458424 10.125651 5.636078 7.098656 46 H 2.465319 5.913205 8.071525 5.653778 4.793291 47 H 5.842038 9.910715 11.762679 3.486957 8.898066 48 H 4.859235 7.871092 10.070543 3.488245 7.212911 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545276 3.662698 1.395439 3.581502 4.887163 18 C 3.670316 4.413626 5.877774 4.268773 2.216169 19 C 4.441952 4.372847 2.449437 4.864493 5.826598 20 C 4.719823 4.818158 2.436562 4.643410 6.142647 21 C 4.797959 2.528503 3.431330 6.004334 5.389245 22 C 3.914220 4.497980 6.158665 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168419 6.510606 24 C 4.938172 5.557733 7.015989 5.309536 3.584436 25 C 5.598197 3.472857 4.011136 6.515061 6.178057 26 C 6.158346 6.705461 8.314000 6.566646 4.720263 27 C 5.220266 5.804035 7.018254 5.359207 4.124495 28 C 7.352374 7.842395 9.418106 7.639641 5.970765 29 C 6.583373 7.084606 8.291868 6.625598 5.510190 30 C 7.534129 8.006980 9.407910 7.664517 6.299916 31 C 8.917970 9.344175 10.716215 8.976330 7.720203 32 H 1.095213 2.810897 2.639340 2.160473 2.117562 33 H 2.858854 1.092818 3.454753 4.184317 2.638496 34 H 2.721004 1.089966 2.898345 4.204259 3.024627 35 H 2.159029 4.166126 3.517017 1.090422 2.733230 36 H 2.170126 4.240025 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723507 38 H 3.226432 2.446554 2.690520 3.761479 3.748618 39 H 3.728866 3.918108 2.132587 3.568124 4.905857 40 H 5.161324 5.044253 3.425975 5.658820 6.477103 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941256 2.861602 3.750800 6.231779 5.522235 43 H 4.949314 5.355859 7.154966 5.826327 3.494613 44 H 6.457981 4.455882 4.798661 7.242043 7.036864 45 H 6.334387 6.879557 8.581735 6.861441 4.839879 46 H 4.573015 5.191702 6.164960 4.615554 3.722035 47 H 8.290731 8.752528 10.406926 8.609124 6.866843 48 H 7.054406 7.519951 8.542386 6.965669 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398098 4.190185 6.857558 4.126809 4.810246 22 C 6.645746 7.245282 1.368252 8.000828 8.518339 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905299 7.744994 1.475048 9.253360 9.116282 25 C 4.530514 4.160756 7.376251 5.128551 4.793547 26 C 9.120739 9.105981 2.508358 10.482701 10.472968 27 C 8.091295 7.513275 2.483405 9.388918 8.886505 28 C 10.315656 10.099423 3.779040 11.669333 11.478153 29 C 9.414257 8.684322 3.762842 10.693707 10.045168 30 C 10.446897 9.911031 4.266837 11.764976 11.284590 31 C 11.800686 11.136589 5.705032 13.103470 12.499016 32 H 2.764788 3.838770 4.315548 3.982448 4.802747 33 H 4.122619 4.471436 3.646377 5.449180 5.723258 34 H 2.942623 4.212123 4.664325 4.231381 5.212360 35 H 4.562691 3.779973 4.065108 5.580963 4.942171 36 H 3.396576 2.952238 5.333824 4.171894 3.800952 37 H 4.583020 4.585396 4.292721 5.540188 5.537588 38 H 3.965330 2.860465 4.912202 5.016831 4.174283 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330061 4.696277 7.080689 3.993447 5.207712 43 H 7.560500 8.280087 2.212981 8.906811 9.541346 44 H 5.404992 4.680727 8.118803 5.875278 5.197058 45 H 9.245224 9.498289 2.735604 10.610027 10.839689 46 H 7.320693 6.546643 2.670844 8.573774 7.909264 47 H 11.252723 11.133503 4.656008 12.615138 12.510778 48 H 9.752972 8.767690 4.633069 10.977083 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758941 8.821416 0.000000 24 C 7.918206 2.537392 9.766433 0.000000 25 C 2.090236 7.695719 5.221099 8.150172 0.000000 26 C 9.003338 3.025037 11.070238 1.401045 9.316726 27 C 8.078548 3.766071 9.710871 1.400616 7.961479 28 C 10.076475 4.406672 12.172459 2.421670 10.187068 29 C 9.257002 4.947780 10.945538 2.421381 8.959768 30 C 10.190522 5.204644 12.115774 2.791943 10.024381 31 C 11.451300 6.618712 13.392892 4.230154 11.141210 32 H 4.771640 4.231915 4.832354 5.696926 5.925472 33 H 3.247464 3.810828 6.103122 4.673954 3.887820 34 H 2.644020 4.430027 5.190937 5.952995 4.134143 35 H 6.319818 4.864807 5.706912 4.855065 6.508479 36 H 5.987925 5.799205 4.310926 6.371335 6.459722 37 H 6.876795 4.681367 5.933981 5.332539 7.535319 38 H 3.771934 5.618766 5.064295 5.613398 3.253628 39 H 4.686735 7.215979 3.373129 7.353769 4.248613 40 H 4.576605 8.516305 2.162656 9.981152 5.824607 41 H 5.648953 9.387091 2.140922 9.782587 5.311070 42 H 1.081176 6.848194 4.882658 8.255953 3.151150 43 H 7.545279 1.079838 9.791165 2.941992 8.480729 44 H 3.134362 8.546867 5.754865 8.764122 1.080414 45 H 9.151768 2.730055 11.315509 2.161485 9.687349 46 H 7.431136 4.028046 8.798800 2.145881 7.197775 47 H 10.952625 5.071802 13.167735 3.406368 11.125345 48 H 9.584032 5.889876 11.097353 3.406282 9.060820 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148994 8.075955 7.527910 8.390404 33 H 5.777831 4.945329 6.873898 6.188540 7.049696 34 H 6.985787 6.416471 8.216154 7.736831 8.546318 35 H 6.174882 4.652214 7.114086 5.834950 6.967792 36 H 7.647697 6.341407 8.703458 7.575828 8.671496 37 H 6.463134 5.534481 7.556040 6.774833 7.691234 38 H 6.953312 5.251467 7.813090 6.339498 7.545536 39 H 8.744638 6.942997 9.630146 8.022094 9.308766 40 H 11.152236 10.223569 12.387278 11.555182 12.571275 41 H 11.163651 9.422914 12.095397 10.502771 11.794638 42 H 9.271266 8.578382 10.424431 9.811854 10.669279 43 H 2.918959 4.303481 4.249726 5.302151 5.278853 44 H 9.937167 8.431347 10.706455 9.320240 10.423616 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374503 3.334603 0.000000 34 H 9.924475 2.566978 1.782948 0.000000 35 H 8.216369 3.061722 4.256658 4.694776 0.000000 36 H 9.955456 2.505355 4.743355 4.526532 1.777876 37 H 9.003834 2.489526 4.906077 4.832810 1.774883 38 H 8.724904 4.038434 2.560077 3.504352 3.444076 39 H 10.465612 4.291171 4.512847 4.671386 3.443199 40 H 13.936256 4.519376 6.127593 4.697639 6.468647 41 H 12.945126 5.776033 6.578454 6.220293 5.492458 42 H 11.976982 4.679783 3.639203 2.536350 6.705827 43 H 6.621321 5.168723 4.626637 5.191914 5.927364 44 H 11.451968 6.865453 4.777052 5.185850 7.122938 45 H 4.587883 6.828330 5.988042 6.993164 6.630778 46 H 4.602633 5.585736 4.437631 5.914242 3.811007 47 H 2.673017 8.952833 7.771427 9.058215 8.129090 48 H 2.673021 8.063411 6.671837 8.275715 6.063614 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797243 0.000000 39 H 3.077615 4.621772 2.399862 0.000000 40 H 4.995309 6.212457 5.991674 4.955479 0.000000 41 H 4.453615 6.224429 4.735079 2.503623 4.296627 42 H 6.210648 6.993530 4.582498 5.349884 4.205966 43 H 6.844188 5.659183 6.596732 8.270930 9.355820 44 H 7.145229 8.296224 3.771419 4.611079 6.599764 45 H 7.949021 6.662808 7.476507 9.249037 11.191681 46 H 5.522690 4.943181 4.327178 5.919782 9.460102 47 H 9.684747 8.462125 8.848617 10.690282 13.295989 48 H 7.829918 7.198227 6.429608 8.000165 11.895199 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429068 7.498153 0.000000 44 H 5.515666 4.167306 9.335146 0.000000 45 H 11.601650 9.297586 2.271428 10.387085 0.000000 46 H 8.400223 7.998445 4.771068 7.636357 4.294261 47 H 13.148887 11.253806 4.707473 11.655054 2.462724 48 H 10.447393 10.229836 6.321815 9.306386 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470530881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000003059 -0.000001946 2 9 0.000000216 -0.000002392 -0.000000612 3 9 -0.000000081 0.000001237 -0.000000295 4 8 -0.000000217 0.000001372 0.000000587 5 7 -0.000000123 -0.000001077 0.000002764 6 7 -0.000000209 -0.000000216 -0.000001387 7 7 -0.000000173 0.000000304 0.000003336 8 7 -0.000000024 -0.000001276 0.000004913 9 7 -0.000000271 0.000002765 0.000000129 10 6 0.000000093 -0.000000084 0.000000031 11 6 0.000000139 -0.000000344 -0.000001608 12 6 0.000000141 -0.000001523 0.000001297 13 6 -0.000000065 0.000000410 -0.000000021 14 6 0.000000077 0.000001014 -0.000002861 15 6 0.000000361 -0.000001155 -0.000001616 16 6 0.000000201 -0.000000920 -0.000000163 17 6 -0.000000306 0.000001909 0.000000077 18 6 0.000000201 -0.000001098 -0.000001298 19 6 0.000000026 -0.000000634 -0.000000474 20 6 -0.000000216 0.000002241 0.000000141 21 6 -0.000000275 -0.000001919 0.000003559 22 6 0.000000345 -0.000002883 -0.000001357 23 6 -0.000000058 0.000000983 -0.000000344 24 6 0.000000238 -0.000000276 -0.000000954 25 6 -0.000000306 0.000000008 0.000004871 26 6 0.000000245 -0.000001116 -0.000001179 27 6 -0.000000162 0.000001303 -0.000000649 28 6 -0.000000017 -0.000000347 -0.000000888 29 6 -0.000000066 0.000002068 -0.000000195 30 6 -0.000000037 0.000001314 -0.000000520 31 6 -0.000000195 0.000002043 -0.000000157 32 1 0.000000252 -0.000001405 -0.000002151 33 1 -0.000000011 -0.000001341 0.000001539 34 1 0.000000152 -0.000002603 0.000000843 35 1 -0.000000028 0.000001999 -0.000002378 36 1 0.000000074 0.000001486 -0.000002865 37 1 0.000000203 0.000000703 -0.000004050 38 1 -0.000000217 0.000001585 0.000001723 39 1 -0.000000254 0.000002865 0.000000462 40 1 0.000000193 -0.000001619 -0.000000664 41 1 -0.000000325 0.000003437 0.000000341 42 1 0.000000102 -0.000003107 0.000002917 43 1 0.000000458 -0.000003670 -0.000001645 44 1 -0.000000451 0.000001008 0.000005769 45 1 0.000000313 -0.000002273 -0.000001774 46 1 -0.000000196 0.000001890 -0.000000315 47 1 0.000000197 -0.000000919 -0.000001144 48 1 -0.000000342 0.000003312 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001582 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 0.000000074 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 36 DE= -1.68D-11 DEPred=-2.45D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00272 0.00371 0.00494 0.00568 Eigenvalues --- 0.00901 0.00965 0.01279 0.01399 0.01503 Eigenvalues --- 0.01588 0.01840 0.01930 0.02076 0.02099 Eigenvalues --- 0.02145 0.02152 0.02166 0.02186 0.02187 Eigenvalues --- 0.02199 0.02205 0.02210 0.02216 0.02237 Eigenvalues --- 0.02259 0.02273 0.02281 0.02310 0.02486 Eigenvalues --- 0.02487 0.02517 0.02632 0.02807 0.03958 Eigenvalues --- 0.04537 0.04891 0.05181 0.05423 0.05634 Eigenvalues --- 0.05650 0.05733 0.05864 0.06739 0.07040 Eigenvalues --- 0.07667 0.08245 0.08388 0.09258 0.12508 Eigenvalues --- 0.14444 0.14934 0.15860 0.15962 0.15976 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16013 0.16085 0.16127 0.16325 0.17080 Eigenvalues --- 0.17573 0.19585 0.20531 0.21130 0.22052 Eigenvalues --- 0.22465 0.22760 0.23426 0.23967 0.24027 Eigenvalues --- 0.24352 0.24481 0.24891 0.24914 0.24995 Eigenvalues --- 0.25278 0.25516 0.25973 0.26707 0.27673 Eigenvalues --- 0.28382 0.29072 0.29454 0.30796 0.31516 Eigenvalues --- 0.32625 0.32928 0.33785 0.34053 0.34463 Eigenvalues --- 0.34555 0.34575 0.34665 0.34941 0.35094 Eigenvalues --- 0.35407 0.35478 0.35499 0.35558 0.35635 Eigenvalues --- 0.35656 0.35714 0.35919 0.36090 0.36297 Eigenvalues --- 0.37124 0.39647 0.40382 0.42149 0.42448 Eigenvalues --- 0.42969 0.43209 0.44629 0.45897 0.46328 Eigenvalues --- 0.46705 0.46785 0.47307 0.47491 0.47629 Eigenvalues --- 0.48055 0.49251 0.49631 0.50421 0.52564 Eigenvalues --- 0.53013 0.53276 0.54724 0.56852 0.60846 Eigenvalues --- 0.63586 0.65800 1.29259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.15451609D-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: 0.29938 0.70062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 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2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -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 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.413784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560172 2.611996 2 9 0 -3.552207 -0.911021 1.745666 3 9 0 -6.943081 -0.983030 -1.477790 4 8 0 -0.785011 0.298122 -1.230241 5 7 0 -2.192970 2.003642 0.779009 6 7 0 1.566528 -1.041457 0.239806 7 7 0 -1.985867 2.739938 -0.332052 8 7 0 -3.815922 3.469120 0.763774 9 7 0 8.688768 0.796618 -1.724843 10 6 0 -1.505400 -0.183549 -0.122298 11 6 0 -0.868999 -1.543437 0.285280 12 6 0 -1.379002 0.831670 1.039045 13 6 0 -2.976902 -0.398786 -0.489388 14 6 0 -0.780949 -2.493045 -0.912061 15 6 0 0.495676 -1.356674 0.897385 16 6 0 -3.934027 -0.757205 0.457713 17 6 0 -3.423585 -0.245661 -1.802505 18 6 0 2.664842 -0.936512 1.069393 19 6 0 -5.270650 -0.959311 0.161973 20 6 0 -4.756606 -0.439917 -2.153056 21 6 0 -3.293454 2.441141 1.410263 22 6 0 2.410084 -1.179633 2.391552 23 6 0 -5.655602 -0.793370 -1.159910 24 6 0 3.969117 -0.574431 0.483278 25 6 0 -2.982698 3.607688 -0.296102 26 6 0 5.153924 -0.668055 1.225162 27 6 0 4.027191 -0.127060 -0.842698 28 6 0 6.370070 -0.314303 0.662836 29 6 0 5.239205 0.227672 -1.415826 30 6 0 6.414209 0.136020 -0.662032 31 6 0 7.674188 0.501982 -1.251077 32 1 0 -1.523726 -1.975479 1.049585 33 1 0 -0.333107 1.138584 1.117522 34 1 0 -1.706376 0.406855 1.987931 35 1 0 -0.117203 -2.072682 -1.668207 36 1 0 -1.769035 -2.648667 -1.351133 37 1 0 -0.384596 -3.459329 -0.593070 38 1 0 -1.019292 1.235597 -1.346973 39 1 0 -2.698142 0.024331 -2.560907 40 1 0 -5.980149 -1.232938 0.932584 41 1 0 -5.100881 -0.322027 -3.173282 42 1 0 -3.660511 1.989052 2.321212 43 1 0 3.088545 -1.148553 3.231060 44 1 0 -3.105045 4.364406 -1.057484 45 1 0 5.132280 -1.031786 2.246769 46 1 0 3.108895 -0.059926 -1.414116 47 1 0 7.285547 -0.389830 1.238632 48 1 0 5.282077 0.576225 -2.441595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536160 4.239742 6.294795 0.000000 5 N 4.972949 3.358156 6.047884 2.988015 0.000000 6 N 2.561387 5.337234 8.681416 3.079813 4.867977 7 N 5.886532 4.483283 6.304536 2.865531 1.348880 8 N 7.040638 4.496586 5.884333 4.818479 2.186739 9 N 9.346853 12.837520 15.734766 9.499770 11.231136 10 C 3.803264 2.864947 5.660822 1.406593 2.463517 11 C 2.835444 3.119660 6.349562 2.386461 3.818172 12 C 3.568460 2.873865 6.370758 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416387 2.827550 14 C 3.954425 4.152852 6.369621 2.809247 5.007367 15 C 1.745486 4.159752 7.817683 2.984175 4.305178 16 C 5.219136 1.352134 3.584909 3.725481 3.279754 17 C 6.216645 3.612307 3.610541 2.754134 3.638405 18 C 2.535675 6.253774 9.939944 4.325983 5.685699 19 C 6.529114 2.337405 2.342309 4.862134 4.316473 20 C 7.368811 4.107621 2.351941 4.143652 4.597849 21 C 5.815145 3.378822 5.778025 4.225764 1.341996 22 C 1.715946 6.003185 10.123840 5.050720 5.824229 23 C 7.474328 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633952 11.094539 5.128278 6.686198 25 C 7.007687 4.991181 6.177031 4.081136 2.086264 26 C 4.701166 8.725060 12.399302 6.498728 7.830318 27 C 4.971841 8.047452 11.021927 4.846468 6.772018 28 C 6.076209 9.999008 13.500721 7.426574 8.871980 29 C 6.289649 9.411725 12.242456 6.027486 7.950384 30 C 6.757452 10.306441 13.428884 7.223428 8.924581 31 C 8.191466 11.705084 14.694258 8.461681 10.185139 32 H 2.791064 2.394229 6.061516 3.303417 4.044071 33 H 3.270015 3.867563 7.411386 2.534282 2.078944 34 H 3.209292 2.280917 6.431647 3.349234 2.061067 35 H 4.397427 4.980284 6.914926 2.501698 5.187879 36 H 4.821209 3.973572 5.437016 3.109096 5.134317 37 H 3.894849 4.690130 7.066011 3.832069 5.915816 38 H 5.159970 4.537404 6.326981 0.973331 2.547001 39 H 6.416327 4.488972 4.495267 2.346423 3.915087 40 H 6.945641 2.580627 2.607603 5.831930 4.984151 41 H 8.321792 5.190506 2.589462 4.773545 5.430036 42 H 5.669828 2.958616 5.834462 4.872429 2.128915 43 H 2.452485 6.808994 11.083058 6.082805 6.621427 44 H 7.964814 5.990637 6.595624 4.684770 3.126946 45 H 4.427669 8.699770 12.636813 6.990893 8.063959 46 H 4.900802 7.421513 10.094473 3.914653 6.097367 47 H 6.778661 10.862118 14.497747 8.467734 9.786841 48 H 7.115445 9.888863 12.361823 6.193083 8.263543 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042060 2.254249 0.000000 9 N 7.613453 10.939114 13.027001 0.000000 10 C 3.209963 2.970122 4.411987 10.365806 0.000000 11 C 2.487135 4.469429 5.834298 10.043274 1.555770 12 C 3.580997 2.426866 3.601457 10.440321 1.547696 13 C 4.646235 3.295223 4.151514 11.791658 1.531796 14 C 2.990744 5.401144 6.896876 10.057735 2.546041 15 C 1.295568 4.944877 6.472713 8.867892 2.533827 16 C 5.512204 4.080327 4.239038 12.903987 2.561977 17 C 5.450280 3.625336 4.532031 12.157363 2.550762 18 C 1.380407 6.091751 7.842404 6.862884 4.402045 19 C 6.838114 4.971750 4.699936 14.195376 3.854831 20 C 6.787464 4.593967 4.967228 13.508904 3.841881 21 C 6.092446 2.198801 1.321991 12.494279 3.526313 22 C 2.315317 6.488871 7.938747 7.763515 4.758427 23 C 7.360700 5.161063 5.025317 14.443274 4.321192 24 C 2.459640 6.863792 8.777004 5.388013 5.521761 25 C 6.526654 1.322102 1.355286 12.089936 4.072604 26 C 3.738953 8.063248 9.888743 4.831451 6.811534 27 C 2.839507 6.681115 8.776541 4.833391 5.579581 28 C 4.876651 8.952088 10.866412 3.508777 7.915590 29 C 4.223785 7.725783 9.861692 3.509797 6.879827 30 C 5.069494 8.800600 10.853481 2.596070 7.944409 31 C 6.473674 9.958400 12.036867 1.157859 9.274100 32 H 3.328335 4.935347 5.914347 10.939699 2.141181 33 H 3.021851 2.719782 4.205536 9.465211 2.158578 34 H 3.983146 3.302077 3.914870 11.045163 2.200462 35 H 2.745703 5.332779 7.092715 9.261815 2.808157 36 H 4.029911 5.488407 6.788953 11.017045 2.767010 37 H 3.216624 6.408051 7.849740 10.085630 3.494075 38 H 3.793324 2.056059 4.155119 9.725324 1.936519 39 H 5.212226 3.584641 4.916248 11.443651 2.722620 40 H 7.580827 5.773849 5.178970 15.045203 4.715652 41 H 7.524699 5.210714 5.614653 13.910564 4.717539 42 H 6.390476 3.226154 2.154151 13.049795 3.916049 43 H 3.357917 7.318865 8.664990 7.727041 5.768931 44 H 7.261537 2.101834 2.150317 12.339713 4.910941 45 H 4.091770 8.458383 10.125598 5.636078 7.098646 46 H 2.465311 5.913265 8.071583 5.653778 4.793307 47 H 5.842041 9.910682 11.762635 3.486958 8.898057 48 H 4.859230 7.871140 10.070591 3.488245 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885019 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851146 4.491653 17 C 3.545275 3.662699 1.395439 3.581502 4.887163 18 C 3.670317 4.413623 5.877773 4.268774 2.216169 19 C 4.441952 4.372847 2.449437 4.864494 5.826598 20 C 4.719823 4.818158 2.436562 4.643410 6.142646 21 C 4.797962 2.528503 3.431336 6.004338 5.389245 22 C 3.914220 4.497976 6.158664 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168420 6.510606 24 C 4.938172 5.557731 7.015989 5.309536 3.584436 25 C 5.598198 3.472857 4.011139 6.515064 6.178057 26 C 6.158350 6.705442 8.313995 6.566661 4.720266 27 C 5.220261 5.804054 7.018260 5.359189 4.124492 28 C 7.352376 7.842379 9.418102 7.639652 5.970767 29 C 6.583369 7.084623 8.291872 6.625582 5.510188 30 C 7.534128 8.006980 9.407910 7.664515 6.299916 31 C 8.917969 9.344175 10.716215 8.976328 7.720203 32 H 1.095213 2.810897 2.639340 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184316 2.638495 34 H 2.721003 1.089966 2.898345 4.204259 3.024625 35 H 2.159029 4.166126 3.517018 1.090422 2.733231 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723507 38 H 3.226432 2.446555 2.690519 3.761479 3.748619 39 H 3.728865 3.918108 2.132587 3.568124 4.905856 40 H 5.161324 5.044253 3.425975 5.658822 6.477103 41 H 5.600208 5.738214 3.423518 5.337440 6.997305 42 H 4.941259 2.861602 3.750808 6.231784 5.522233 43 H 4.949314 5.355856 7.154965 5.826327 3.494613 44 H 6.457982 4.455882 4.798662 7.242045 7.036865 45 H 6.334396 6.879525 8.581728 6.861469 4.839885 46 H 4.573007 5.191740 6.164971 4.615519 3.722030 47 H 8.290736 8.752503 10.406919 8.609143 6.866846 48 H 7.054399 7.519979 8.542394 6.965643 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398103 4.190193 6.857553 4.126816 4.810255 22 C 6.645745 7.245281 1.368252 8.000827 8.518338 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905299 7.744994 1.475048 9.253360 9.116282 25 C 4.530514 4.160761 7.376249 5.128551 4.793551 26 C 9.120734 9.105979 2.508359 10.482698 10.472966 27 C 8.091300 7.513278 2.483405 9.388921 8.886507 28 C 10.315651 10.099421 3.779040 11.669330 11.478151 29 C 9.414262 8.684325 3.762842 10.693710 10.045169 30 C 10.446898 9.911031 4.266838 11.764976 11.284590 31 C 11.800686 11.136589 5.705032 13.103470 12.499016 32 H 2.764788 3.838769 4.315548 3.982448 4.802746 33 H 4.122619 4.471436 3.646374 5.449180 5.723259 34 H 2.942624 4.212124 4.664321 4.231381 5.212361 35 H 4.562692 3.779974 4.065109 5.580964 4.942172 36 H 3.396579 2.952238 5.333825 4.171897 3.800953 37 H 4.583021 4.585396 4.292722 5.540190 5.537588 38 H 3.965328 2.860464 4.912202 5.016829 4.174282 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330070 4.696287 7.080683 3.993458 5.207724 43 H 7.560498 8.280086 2.212982 8.906809 9.541345 44 H 5.404992 4.680731 8.118802 5.875277 5.197062 45 H 9.245217 9.498285 2.735606 10.610022 10.839688 46 H 7.320703 6.546650 2.670843 8.573781 7.909269 47 H 11.252717 11.133499 4.656008 12.615133 12.510775 48 H 9.752979 8.767695 4.633069 10.977089 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758950 8.821415 0.000000 24 C 7.918202 2.537393 9.766433 0.000000 25 C 2.090236 7.695715 5.221101 8.150171 0.000000 26 C 9.003309 3.025036 11.070236 1.401045 9.316698 27 C 8.078573 3.766075 9.710873 1.400617 7.961510 28 C 10.076449 4.406671 12.172457 2.421670 10.187043 29 C 9.257025 4.947784 10.945540 2.421382 8.959798 30 C 10.190521 5.204646 12.115774 2.791944 10.024382 31 C 11.451299 6.618714 13.392892 4.230154 11.141212 32 H 4.771642 4.231915 4.832354 5.696926 5.925473 33 H 3.247462 3.810824 6.103122 4.673951 3.887820 34 H 2.644019 4.430022 5.190938 5.952993 4.134143 35 H 6.319822 4.864808 5.706914 4.855065 6.508482 36 H 5.987931 5.799205 4.310927 6.371335 6.459725 37 H 6.876798 4.681369 5.933983 5.332540 7.535321 38 H 3.771937 5.618766 5.064293 5.613399 3.253631 39 H 4.686743 7.215978 3.373129 7.353769 4.248619 40 H 4.576611 8.516304 2.162656 9.981152 5.824607 41 H 5.648963 9.387090 2.140922 9.782587 5.311076 42 H 1.081176 6.848185 4.882671 8.255948 3.151150 43 H 7.545271 1.079838 9.791163 2.941994 8.480725 44 H 3.134362 8.546863 5.754867 8.764122 1.080414 45 H 9.151719 2.730050 11.315507 2.161486 9.687300 46 H 7.431186 4.028051 8.798805 2.145881 7.197837 47 H 10.952585 5.071800 13.167732 3.406368 11.125305 48 H 9.584074 5.889881 11.097357 3.406282 9.060873 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806703 6.148989 8.075959 7.527906 8.390404 33 H 5.777807 4.945353 6.873879 6.188561 7.049697 34 H 6.985769 6.416487 8.216138 7.736845 8.546318 35 H 6.174897 4.652194 7.114097 5.834932 6.967790 36 H 7.647711 6.341391 8.703468 7.575813 8.671494 37 H 6.463156 5.534455 7.556057 6.774809 7.691231 38 H 6.953300 5.251487 7.813079 6.339515 7.545539 39 H 8.744636 6.943000 9.630143 8.022096 9.308766 40 H 11.152232 10.223573 12.387275 11.555186 12.571275 41 H 11.163651 9.422915 12.095396 10.502772 11.794638 42 H 9.271236 8.578404 10.424405 9.811874 10.669276 43 H 2.918955 4.303488 4.249725 5.302159 5.278857 44 H 9.937139 8.431381 10.706430 9.320273 10.423619 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374503 3.334603 0.000000 34 H 9.924475 2.566977 1.782948 0.000000 35 H 8.216366 3.061723 4.256657 4.694775 0.000000 36 H 9.955454 2.505355 4.743355 4.526532 1.777876 37 H 9.003830 2.489527 4.906076 4.832810 1.774883 38 H 8.724906 4.038434 2.560078 3.504352 3.444076 39 H 10.465612 4.291170 4.512847 4.671386 3.443199 40 H 13.936257 4.519376 6.127593 4.697640 6.468648 41 H 12.945125 5.776032 6.578454 6.220294 5.492458 42 H 11.976979 4.679786 3.639201 2.536350 6.705831 43 H 6.621325 5.168722 4.626634 5.191910 5.927364 44 H 11.451972 6.865454 4.777052 5.185850 7.122941 45 H 4.587883 6.828340 5.988001 6.993132 6.630805 46 H 4.602633 5.585727 4.437679 5.914274 3.810965 47 H 2.673017 8.952838 7.771397 9.058191 8.129108 48 H 2.673021 8.063404 6.671871 8.275739 6.063585 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797243 0.000000 39 H 3.077614 4.621771 2.399861 0.000000 40 H 4.995311 6.212459 5.991673 4.955479 0.000000 41 H 4.453614 6.224429 4.735078 2.503623 4.296627 42 H 6.210655 6.993534 4.582501 5.349894 4.205975 43 H 6.844188 5.659184 6.596733 8.270929 9.355817 44 H 7.145233 8.296226 3.771421 4.611085 6.599762 45 H 7.949047 6.662849 7.476486 9.249034 11.191676 46 H 5.522657 4.943130 4.327218 5.919789 9.460110 47 H 9.684765 8.462153 8.848600 10.690278 13.295983 48 H 7.829892 7.198189 6.429636 8.000169 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132309 0.000000 43 H 10.429067 7.498143 0.000000 44 H 5.515671 4.167306 9.335143 0.000000 45 H 11.601651 9.297536 2.271413 10.387035 0.000000 46 H 8.400225 7.998490 4.771078 7.636423 4.294261 47 H 13.148885 11.253766 4.707468 11.655012 2.462723 48 H 10.447394 10.229873 6.321824 9.306444 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468919336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000349 -0.000003040 -0.000001830 2 9 0.000000233 -0.000002398 -0.000000557 3 9 -0.000000136 0.000001229 -0.000000325 4 8 -0.000000168 0.000001372 0.000000525 5 7 -0.000000002 -0.000001184 0.000002866 6 7 0.000000223 -0.000000182 -0.000001356 7 7 -0.000000123 0.000000208 0.000003682 8 7 -0.000000086 -0.000001156 0.000004694 9 7 -0.000000184 0.000002753 0.000000073 10 6 0.000000007 -0.000000110 0.000000221 11 6 0.000000066 -0.000000389 -0.000001658 12 6 0.000000007 -0.000001345 0.000001306 13 6 -0.000000137 0.000000353 -0.000000105 14 6 0.000000054 0.000001043 -0.000002826 15 6 0.000000195 -0.000001183 -0.000001558 16 6 0.000000104 -0.000000904 -0.000000393 17 6 -0.000000169 0.000001915 0.000000219 18 6 0.000000144 -0.000001120 -0.000001283 19 6 0.000000073 -0.000000626 -0.000000504 20 6 -0.000000228 0.000002243 0.000000121 21 6 0.000000015 -0.000002092 0.000003364 22 6 0.000000415 -0.000002805 -0.000001610 23 6 0.000000012 0.000000949 -0.000000114 24 6 -0.000000038 -0.000000263 -0.000001105 25 6 -0.000000571 0.000000177 0.000004852 26 6 0.000000267 -0.000001129 -0.000001218 27 6 -0.000000124 0.000001320 -0.000000529 28 6 0.000000164 -0.000000332 -0.000001018 29 6 -0.000000200 0.000002088 -0.000000143 30 6 -0.000000042 0.000001254 -0.000000385 31 6 -0.000000299 0.000002058 -0.000000099 32 1 0.000000281 -0.000001413 -0.000002172 33 1 -0.000000023 -0.000001368 0.000001535 34 1 0.000000202 -0.000002575 0.000000789 35 1 -0.000000008 0.000002004 -0.000002405 36 1 0.000000066 0.000001493 -0.000002870 37 1 0.000000211 0.000000683 -0.000004046 38 1 -0.000000190 0.000001596 0.000001706 39 1 -0.000000294 0.000002861 0.000000461 40 1 0.000000218 -0.000001617 -0.000000692 41 1 -0.000000345 0.000003445 0.000000281 42 1 0.000000069 -0.000003121 0.000002959 43 1 0.000000441 -0.000003672 -0.000001649 44 1 -0.000000444 0.000001013 0.000005761 45 1 0.000000318 -0.000002364 -0.000001726 46 1 -0.000000131 0.000001947 -0.000000275 47 1 0.000000149 -0.000000979 -0.000001183 48 1 -0.000000338 0.000003362 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000037 Search for a local minimum. Step number 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 37 DE= -3.96D-11 DEPred=-4.41D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00257 0.00313 0.00476 0.00564 Eigenvalues --- 0.00905 0.00958 0.01263 0.01401 0.01501 Eigenvalues --- 0.01587 0.01839 0.01925 0.02074 0.02099 Eigenvalues --- 0.02143 0.02153 0.02160 0.02185 0.02187 Eigenvalues --- 0.02199 0.02206 0.02210 0.02216 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02306 0.02477 Eigenvalues --- 0.02488 0.02514 0.02602 0.02804 0.03938 Eigenvalues --- 0.04462 0.04885 0.05156 0.05362 0.05610 Eigenvalues --- 0.05645 0.05733 0.05864 0.06680 0.07036 Eigenvalues --- 0.07670 0.08243 0.08384 0.09254 0.12508 Eigenvalues --- 0.14289 0.14817 0.15824 0.15926 0.15979 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16078 0.16127 0.16289 0.17067 Eigenvalues --- 0.17585 0.19446 0.20501 0.21077 0.22060 Eigenvalues --- 0.22456 0.22744 0.23412 0.23933 0.24017 Eigenvalues --- 0.24328 0.24482 0.24829 0.24916 0.24996 Eigenvalues --- 0.25282 0.25506 0.25971 0.26725 0.27665 Eigenvalues --- 0.28239 0.29063 0.29458 0.30780 0.31508 Eigenvalues --- 0.32505 0.32748 0.33781 0.34047 0.34444 Eigenvalues --- 0.34558 0.34574 0.34664 0.34944 0.35102 Eigenvalues --- 0.35390 0.35474 0.35496 0.35539 0.35625 Eigenvalues --- 0.35653 0.35713 0.35917 0.36079 0.36287 Eigenvalues --- 0.37084 0.39630 0.40350 0.42147 0.42401 Eigenvalues --- 0.42927 0.43149 0.44490 0.45865 0.46308 Eigenvalues --- 0.46704 0.46766 0.47278 0.47488 0.47645 Eigenvalues --- 0.48041 0.48945 0.49633 0.50447 0.52514 Eigenvalues --- 0.52985 0.53236 0.54637 0.56856 0.60795 Eigenvalues --- 0.63159 0.65669 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.10395465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75206 0.24794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 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3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 -0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 0.00000 -3.11944 D105 3.13463 0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.434575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560163 2.611999 2 9 0 -3.552208 -0.911023 1.745666 3 9 0 -6.943079 -0.983036 -1.477792 4 8 0 -0.785011 0.298122 -1.230239 5 7 0 -2.192973 2.003643 0.779008 6 7 0 1.566529 -1.041457 0.239807 7 7 0 -1.985868 2.739939 -0.332052 8 7 0 -3.815924 3.469121 0.763770 9 7 0 8.688769 0.796612 -1.724846 10 6 0 -1.505400 -0.183549 -0.122296 11 6 0 -0.868998 -1.543435 0.285282 12 6 0 -1.379005 0.831671 1.039046 13 6 0 -2.976902 -0.398787 -0.489387 14 6 0 -0.780947 -2.493044 -0.912059 15 6 0 0.495676 -1.356672 0.897387 16 6 0 -3.934028 -0.757207 0.457713 17 6 0 -3.423584 -0.245661 -1.802504 18 6 0 2.664843 -0.936510 1.069394 19 6 0 -5.270650 -0.959315 0.161972 20 6 0 -4.756605 -0.439919 -2.153057 21 6 0 -3.293458 2.441142 1.410261 22 6 0 2.410084 -1.179627 2.391554 23 6 0 -5.655601 -0.793374 -1.159911 24 6 0 3.969118 -0.574430 0.483278 25 6 0 -2.982699 3.607689 -0.296104 26 6 0 5.153927 -0.668066 1.225159 27 6 0 4.027190 -0.127050 -0.842695 28 6 0 6.370073 -0.314316 0.662831 29 6 0 5.239204 0.227680 -1.415824 30 6 0 6.414210 0.136017 -0.662033 31 6 0 7.674189 0.501977 -1.251079 32 1 0 -1.523726 -1.975478 1.049587 33 1 0 -0.333111 1.138586 1.117525 34 1 0 -1.706380 0.406857 1.987932 35 1 0 -0.117202 -2.072679 -1.668205 36 1 0 -1.769033 -2.648667 -1.351131 37 1 0 -0.384593 -3.459327 -0.593068 38 1 0 -1.019291 1.235597 -1.346972 39 1 0 -2.698141 0.024332 -2.560906 40 1 0 -5.980149 -1.232944 0.932582 41 1 0 -5.100880 -0.322029 -3.173283 42 1 0 -3.660517 1.989053 2.321208 43 1 0 3.088545 -1.148544 3.231062 44 1 0 -3.105044 4.364407 -1.057487 45 1 0 5.132283 -1.031805 2.246762 46 1 0 3.108893 -0.059908 -1.414110 47 1 0 7.285550 -0.389852 1.238624 48 1 0 5.282075 0.576241 -2.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536158 4.239743 6.294796 0.000000 5 N 4.972946 3.358158 6.047885 2.988015 0.000000 6 N 2.561387 5.337236 8.681416 3.079813 4.867980 7 N 5.886529 4.483286 6.304539 2.865531 1.348881 8 N 7.040635 4.496590 5.884335 4.818479 2.186739 9 N 9.346852 12.837522 15.734766 9.499770 11.231141 10 C 3.803263 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818172 12 C 3.568457 2.873865 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827551 14 C 3.954426 4.152851 6.369620 2.809246 5.007367 15 C 1.745486 4.159753 7.817683 2.984174 4.305179 16 C 5.219136 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638404 18 C 2.535675 6.253776 9.939944 4.325982 5.685701 19 C 6.529114 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597848 21 C 5.815144 3.378825 5.778025 4.225764 1.341996 22 C 1.715946 6.003186 10.123841 5.050719 5.824230 23 C 7.474328 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633954 11.094539 5.128277 6.686201 25 C 7.007683 4.991185 6.177035 4.081136 2.086264 26 C 4.701166 8.725063 12.399303 6.498729 7.830327 27 C 4.971840 8.047452 11.021926 4.846466 6.772016 28 C 6.076209 9.999012 13.500721 7.426575 8.871989 29 C 6.289648 9.411726 12.242455 6.027485 7.950383 30 C 6.757452 10.306444 13.428883 7.223428 8.924585 31 C 8.191466 11.705086 14.694257 8.461682 10.185143 32 H 2.791065 2.394228 6.061516 3.303417 4.044071 33 H 3.270010 3.867563 7.411386 2.534283 2.078944 34 H 3.209291 2.280917 6.431646 3.349234 2.061067 35 H 4.397428 4.980283 6.914924 2.501696 5.187878 36 H 4.821210 3.973571 5.437014 3.109096 5.134316 37 H 3.894851 4.690129 7.066011 3.832068 5.915816 38 H 5.159966 4.537406 6.326983 0.973331 2.547001 39 H 6.416326 4.488972 4.495267 2.346423 3.915085 40 H 6.945641 2.580627 2.607603 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430035 42 H 5.669827 2.958618 5.834461 4.872428 2.128915 43 H 2.452485 6.808995 11.083059 6.082802 6.621426 44 H 7.964810 5.990641 6.595629 4.684770 3.126946 45 H 4.427670 8.699774 12.636814 6.990895 8.063971 46 H 4.900801 7.421512 10.094472 3.914649 6.097359 47 H 6.778662 10.862123 14.497748 8.467736 9.786852 48 H 7.115444 9.888863 12.361822 6.193081 8.263539 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042063 2.254249 0.000000 9 N 7.613453 10.939117 13.027005 0.000000 10 C 3.209964 2.970123 4.411987 10.365808 0.000000 11 C 2.487135 4.469429 5.834299 10.043274 1.555769 12 C 3.581000 2.426866 3.601457 10.440326 1.547696 13 C 4.646236 3.295225 4.151514 11.791659 1.531797 14 C 2.990742 5.401144 6.896876 10.057732 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512205 4.080329 4.239041 12.903988 2.561977 17 C 5.450280 3.625337 4.532031 12.157363 2.550762 18 C 1.380407 6.091752 7.842406 6.862884 4.402045 19 C 6.838115 4.971754 4.699940 14.195377 3.854831 20 C 6.787464 4.593968 4.967228 13.508903 3.841881 21 C 6.092449 2.198801 1.321991 12.494285 3.526313 22 C 2.315317 6.488869 7.938748 7.763514 4.758427 23 C 7.360701 5.161066 5.025319 14.443274 4.321192 24 C 2.459640 6.863794 8.777007 5.388013 5.521762 25 C 6.526655 1.322102 1.355286 12.089939 4.072604 26 C 3.738952 8.063254 9.888752 4.831451 6.811536 27 C 2.839508 6.681111 8.776537 4.833391 5.579580 28 C 4.876651 8.952095 10.866421 3.508777 7.915592 29 C 4.223786 7.725780 9.861689 3.509797 6.879827 30 C 5.069494 8.800602 10.853485 2.596070 7.944410 31 C 6.473673 9.958403 12.036871 1.157859 9.274101 32 H 3.328335 4.935348 5.914349 10.939699 2.141181 33 H 3.021855 2.719782 4.205535 9.465217 2.158578 34 H 3.983150 3.302077 3.914870 11.045169 2.200462 35 H 2.745701 5.332777 7.092714 9.261813 2.808156 36 H 4.029910 5.488407 6.788954 11.017043 2.767010 37 H 3.216621 6.408050 7.849741 10.085625 3.494075 38 H 3.793324 2.056058 4.155119 9.725324 1.936520 39 H 5.212226 3.584640 4.916247 11.443650 2.722620 40 H 7.580827 5.773853 5.178975 15.045204 4.715652 41 H 7.524699 5.210714 5.614652 13.910563 4.717539 42 H 6.390480 3.226154 2.154151 13.049802 3.916049 43 H 3.357917 7.318862 8.664990 7.727041 5.768930 44 H 7.261538 2.101834 2.150317 12.339715 4.910942 45 H 4.091768 8.458393 10.125611 5.636078 7.098648 46 H 2.465313 5.913254 8.071573 5.653778 4.793305 47 H 5.842040 9.910692 11.762648 3.486958 8.898060 48 H 4.859230 7.871133 10.070585 3.488245 7.212921 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545276 3.662698 1.395439 3.581502 4.887163 18 C 3.670317 4.413626 5.877774 4.268773 2.216169 19 C 4.441952 4.372847 2.449436 4.864493 5.826598 20 C 4.719823 4.818158 2.436562 4.643410 6.142647 21 C 4.797962 2.528503 3.431336 6.004338 5.389246 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168419 6.510606 24 C 4.938172 5.557735 7.015990 5.309535 3.584436 25 C 5.598198 3.472857 4.011140 6.515064 6.178058 26 C 6.158349 6.705449 8.313997 6.566656 4.720266 27 C 5.220262 5.804054 7.018259 5.359190 4.124493 28 C 7.352376 7.842387 9.418104 7.639648 5.970767 29 C 6.583369 7.084623 8.291872 6.625582 5.510188 30 C 7.534128 8.006985 9.407911 7.664513 6.299916 31 C 8.917969 9.344180 10.716216 8.976325 7.720203 32 H 1.095212 2.810897 2.639340 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638496 34 H 2.721004 1.089966 2.898344 4.204259 3.024628 35 H 2.159029 4.166126 3.517017 1.090422 2.733230 36 H 2.170126 4.240025 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761479 3.748618 39 H 3.728866 3.918108 2.132587 3.568124 4.905856 40 H 5.161323 5.044253 3.425975 5.658820 6.477103 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941259 2.861603 3.750807 6.231784 5.522235 43 H 4.949314 5.355856 7.154965 5.826328 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036865 45 H 6.334394 6.879534 8.581731 6.861462 4.839883 46 H 4.573008 5.191735 6.164969 4.615524 3.722031 47 H 8.290735 8.752512 10.406922 8.609137 6.866846 48 H 7.054400 7.519978 8.542393 6.965645 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190191 6.857556 4.126817 4.810254 22 C 6.645745 7.245281 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905300 7.744994 1.475048 9.253360 9.116282 25 C 4.530518 4.160761 7.376250 5.128556 4.793553 26 C 9.120736 9.105980 2.508359 10.482699 10.472967 27 C 8.091300 7.513277 2.483405 9.388921 8.886506 28 C 10.315654 10.099422 3.779041 11.669332 11.478152 29 C 9.414262 8.684324 3.762842 10.693710 10.045169 30 C 10.446899 9.911031 4.266838 11.764977 11.284590 31 C 11.800687 11.136589 5.705032 13.103471 12.499015 32 H 2.764788 3.838770 4.315548 3.982447 4.802747 33 H 4.122619 4.471436 3.646377 5.449180 5.723259 34 H 2.942623 4.212123 4.664326 4.231380 5.212359 35 H 4.562691 3.779973 4.065108 5.580963 4.942170 36 H 3.396577 2.952239 5.333824 4.171895 3.800953 37 H 4.583021 4.585396 4.292720 5.540189 5.537589 38 H 3.965330 2.860466 4.912201 5.016832 4.174284 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330070 4.696285 7.080687 3.993458 5.207721 43 H 7.560498 8.280086 2.212982 8.906810 9.541345 44 H 5.404996 4.680732 8.118802 5.875283 5.197064 45 H 9.245220 9.498286 2.735605 10.610024 10.839688 46 H 7.320702 6.546649 2.670843 8.573780 7.909267 47 H 11.252720 11.133500 4.656008 12.615135 12.510776 48 H 9.752978 8.767694 4.633069 10.977088 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758949 8.821416 0.000000 24 C 7.918206 2.537393 9.766433 0.000000 25 C 2.090236 7.695714 5.221104 8.150173 0.000000 26 C 9.003319 3.025036 11.070237 1.401045 9.316705 27 C 8.078571 3.766074 9.710873 1.400617 7.961506 28 C 10.076459 4.406672 12.172457 2.421670 10.187051 29 C 9.257024 4.947783 10.945539 2.421382 8.959795 30 C 10.190526 5.204645 12.115774 2.791943 10.024385 31 C 11.451305 6.618714 13.392892 4.230154 11.141216 32 H 4.771643 4.231916 4.832354 5.696926 5.925474 33 H 3.247461 3.810824 6.103122 4.673956 3.887819 34 H 2.644020 4.430025 5.190937 5.952997 4.134143 35 H 6.319821 4.864808 5.706912 4.855063 6.508480 36 H 5.987930 5.799205 4.310926 6.371333 6.459725 37 H 6.876798 4.681369 5.933982 5.332536 7.535321 38 H 3.771936 5.618763 5.064295 5.613398 3.253630 39 H 4.686741 7.215978 3.373129 7.353768 4.248617 40 H 4.576613 8.516305 2.162656 9.981153 5.824612 41 H 5.648961 9.387090 2.140922 9.782587 5.311077 42 H 1.081176 6.848188 4.882669 8.255953 3.151150 43 H 7.545272 1.079838 9.791164 2.941994 8.480723 44 H 3.134362 8.546861 5.754871 8.764122 1.080414 45 H 9.151733 2.730052 11.315508 2.161486 9.687312 46 H 7.431179 4.028049 8.798803 2.145881 7.197825 47 H 10.952598 5.071801 13.167733 3.406368 11.125316 48 H 9.584069 5.889880 11.097356 3.406282 9.060865 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148990 8.075958 7.527907 8.390404 33 H 5.777816 4.945353 6.873888 6.188562 7.049702 34 H 6.985778 6.416488 8.216147 7.736847 8.546323 35 H 6.174892 4.652196 7.114092 5.834933 6.967788 36 H 7.647707 6.341392 8.703464 7.575813 8.671492 37 H 6.463148 5.534456 7.556049 6.774809 7.691227 38 H 6.953302 5.251483 7.813081 6.339512 7.545539 39 H 8.744636 6.942999 9.630143 8.022095 9.308766 40 H 11.152234 10.223572 12.387276 11.555186 12.571276 41 H 11.163651 9.422914 12.095396 10.502771 11.794638 42 H 9.271247 8.578404 10.424416 9.811875 10.669283 43 H 2.918956 4.303486 4.249725 5.302157 5.278856 44 H 9.937146 8.431375 10.706437 9.320269 10.423621 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374509 3.334603 0.000000 34 H 9.924481 2.566978 1.782948 0.000000 35 H 8.216364 3.061722 4.256658 4.694776 0.000000 36 H 9.955451 2.505355 4.743355 4.526531 1.777876 37 H 9.003825 2.489527 4.906076 4.832810 1.774883 38 H 8.724907 4.038434 2.560078 3.504352 3.444075 39 H 10.465611 4.291170 4.512847 4.671385 3.443198 40 H 13.936257 4.519375 6.127593 4.697639 6.468646 41 H 12.945125 5.776033 6.578454 6.220293 5.492457 42 H 11.976986 4.679787 3.639201 2.536350 6.705830 43 H 6.621324 5.168723 4.626632 5.191912 5.927365 44 H 11.451974 6.865455 4.777051 5.185850 7.122939 45 H 4.587883 6.828338 5.988013 6.993143 6.630798 46 H 4.602633 5.585729 4.437674 5.914271 3.810971 47 H 2.673017 8.952837 7.771408 9.058202 8.129103 48 H 2.673021 8.063406 6.671870 8.275739 6.063588 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797242 0.000000 39 H 3.077615 4.621771 2.399862 0.000000 40 H 4.995309 6.212458 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296627 42 H 6.210654 6.993535 4.582501 5.349891 4.205976 43 H 6.844189 5.659185 6.596729 8.270928 9.355819 44 H 7.145233 8.296226 3.771421 4.611084 6.599768 45 H 7.949040 6.662838 7.476490 9.249034 11.191678 46 H 5.522662 4.943137 4.327210 5.919787 9.460108 47 H 9.684759 8.462143 8.848603 10.690279 13.295986 48 H 7.829895 7.198192 6.429631 8.000168 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132306 0.000000 43 H 10.429067 7.498146 0.000000 44 H 5.515672 4.167306 9.335139 0.000000 45 H 11.601651 9.297551 2.271417 10.387046 0.000000 46 H 8.400224 7.998484 4.771075 7.636410 4.294261 47 H 13.148885 11.253780 4.707470 11.655023 2.462724 48 H 10.447393 10.229870 6.321822 9.306434 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467759017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3385 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2539 2079. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000443 -0.000003198 -0.000001876 2 9 0.000000282 -0.000002405 -0.000000537 3 9 -0.000000097 0.000001249 -0.000000306 4 8 -0.000000203 0.000001387 0.000000546 5 7 0.000000012 -0.000001290 0.000002917 6 7 0.000000148 -0.000000198 -0.000001356 7 7 -0.000000165 0.000000206 0.000003617 8 7 -0.000000082 -0.000001278 0.000004618 9 7 -0.000000264 0.000002742 0.000000116 10 6 0.000000044 -0.000000023 0.000000143 11 6 0.000000178 -0.000000401 -0.000001664 12 6 0.000000035 -0.000001406 0.000001215 13 6 -0.000000010 0.000000343 -0.000000002 14 6 0.000000072 0.000001047 -0.000002811 15 6 0.000000067 -0.000001040 -0.000001531 16 6 0.000000025 -0.000000877 -0.000000418 17 6 -0.000000197 0.000001914 0.000000167 18 6 0.000000287 -0.000001134 -0.000001206 19 6 0.000000061 -0.000000603 -0.000000533 20 6 -0.000000224 0.000002216 0.000000119 21 6 -0.000000076 -0.000001807 0.000003338 22 6 0.000000321 -0.000002691 -0.000001666 23 6 -0.000000032 0.000000938 -0.000000092 24 6 -0.000000034 -0.000000310 -0.000001110 25 6 -0.000000584 0.000000198 0.000004998 26 6 0.000000220 -0.000001084 -0.000001270 27 6 -0.000000059 0.000001288 -0.000000476 28 6 0.000000137 -0.000000266 -0.000001004 29 6 -0.000000225 0.000002040 -0.000000206 30 6 -0.000000143 0.000001251 -0.000000353 31 6 -0.000000126 0.000002090 -0.000000177 32 1 0.000000278 -0.000001437 -0.000002125 33 1 0.000000033 -0.000001395 0.000001529 34 1 0.000000186 -0.000002552 0.000000793 35 1 -0.000000026 0.000001987 -0.000002397 36 1 0.000000037 0.000001475 -0.000002903 37 1 0.000000204 0.000000659 -0.000004046 38 1 -0.000000248 0.000001557 0.000001755 39 1 -0.000000287 0.000002879 0.000000439 40 1 0.000000219 -0.000001603 -0.000000717 41 1 -0.000000334 0.000003440 0.000000287 42 1 0.000000116 -0.000003142 0.000002966 43 1 0.000000450 -0.000003700 -0.000001622 44 1 -0.000000434 0.000000993 0.000005767 45 1 0.000000311 -0.000002337 -0.000001652 46 1 -0.000000143 0.000001891 -0.000000319 47 1 0.000000138 -0.000000927 -0.000001163 48 1 -0.000000310 0.000003312 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000056 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 38 DE= 1.73D-11 DEPred=-4.43D-12 R=-3.90D+00 Trust test=-3.90D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00059 0.00273 0.00358 0.00492 0.00568 Eigenvalues --- 0.00902 0.00967 0.01280 0.01395 0.01503 Eigenvalues --- 0.01589 0.01840 0.01929 0.02078 0.02100 Eigenvalues --- 0.02145 0.02152 0.02169 0.02186 0.02187 Eigenvalues --- 0.02200 0.02206 0.02210 0.02217 0.02237 Eigenvalues --- 0.02260 0.02273 0.02281 0.02313 0.02489 Eigenvalues --- 0.02494 0.02530 0.02644 0.02811 0.03952 Eigenvalues --- 0.04683 0.04891 0.05172 0.05484 0.05641 Eigenvalues --- 0.05669 0.05736 0.05867 0.06724 0.07045 Eigenvalues --- 0.07657 0.08246 0.08389 0.09263 0.12514 Eigenvalues --- 0.14436 0.14982 0.15865 0.15943 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16013 0.16081 0.16129 0.16318 0.17078 Eigenvalues --- 0.17588 0.19542 0.20540 0.21322 0.22096 Eigenvalues --- 0.22481 0.22762 0.23425 0.23969 0.24041 Eigenvalues --- 0.24338 0.24478 0.24871 0.24915 0.24998 Eigenvalues --- 0.25286 0.25516 0.25974 0.26734 0.27672 Eigenvalues --- 0.28336 0.29151 0.29444 0.30841 0.31516 Eigenvalues --- 0.32644 0.32889 0.33805 0.34046 0.34462 Eigenvalues --- 0.34561 0.34575 0.34676 0.34947 0.35131 Eigenvalues --- 0.35402 0.35477 0.35497 0.35553 0.35629 Eigenvalues --- 0.35653 0.35715 0.35920 0.36084 0.36311 Eigenvalues --- 0.37118 0.39672 0.40359 0.42150 0.42409 Eigenvalues --- 0.43015 0.43168 0.44575 0.45888 0.46335 Eigenvalues --- 0.46709 0.46774 0.47282 0.47489 0.47667 Eigenvalues --- 0.48097 0.49168 0.49648 0.50439 0.52612 Eigenvalues --- 0.53053 0.53281 0.54686 0.56859 0.60773 Eigenvalues --- 0.63372 0.65861 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.32358155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25529 0.74471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 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3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 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=-8.396111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560163 2.611998 2 9 0 -3.552208 -0.911024 1.745665 3 9 0 -6.943078 -0.983034 -1.477795 4 8 0 -0.785011 0.298126 -1.230237 5 7 0 -2.192975 2.003643 0.779012 6 7 0 1.566529 -1.041456 0.239807 7 7 0 -1.985869 2.739941 -0.332047 8 7 0 -3.815930 3.469116 0.763772 9 7 0 8.688770 0.796607 -1.724849 10 6 0 -1.505400 -0.183547 -0.122295 11 6 0 -0.868998 -1.543434 0.285282 12 6 0 -1.379006 0.831671 1.039049 13 6 0 -2.976901 -0.398786 -0.489387 14 6 0 -0.780946 -2.493042 -0.912060 15 6 0 0.495677 -1.356671 0.897387 16 6 0 -3.934028 -0.757207 0.457712 17 6 0 -3.423583 -0.245658 -1.802504 18 6 0 2.664844 -0.936509 1.069394 19 6 0 -5.270649 -0.959315 0.161970 20 6 0 -4.756604 -0.439916 -2.153058 21 6 0 -3.293463 2.441138 1.410262 22 6 0 2.410085 -1.179627 2.391553 23 6 0 -5.655600 -0.793373 -1.159913 24 6 0 3.969118 -0.574431 0.483278 25 6 0 -2.982702 3.607689 -0.296101 26 6 0 5.153926 -0.668057 1.225161 27 6 0 4.027192 -0.127060 -0.842699 28 6 0 6.370073 -0.314308 0.662833 29 6 0 5.239207 0.227669 -1.415828 30 6 0 6.414211 0.136015 -0.662035 31 6 0 7.674190 0.501973 -1.251081 32 1 0 -1.523725 -1.975478 1.049586 33 1 0 -0.333112 1.138587 1.117528 34 1 0 -1.706381 0.406855 1.987934 35 1 0 -0.117202 -2.072676 -1.668206 36 1 0 -1.769033 -2.648665 -1.351132 37 1 0 -0.384591 -3.459325 -0.593070 38 1 0 -1.019291 1.235601 -1.346968 39 1 0 -2.698140 0.024336 -2.560905 40 1 0 -5.980149 -1.232945 0.932580 41 1 0 -5.100878 -0.322025 -3.173284 42 1 0 -3.660523 1.989047 2.321208 43 1 0 3.088546 -1.148544 3.231061 44 1 0 -3.105047 4.364407 -1.057482 45 1 0 5.132282 -1.031788 2.246767 46 1 0 3.108895 -0.059924 -1.414116 47 1 0 7.285549 -0.389837 1.238628 48 1 0 5.282078 0.576222 -2.441597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972946 3.358157 6.047884 2.988015 0.000000 6 N 2.561387 5.337237 8.681416 3.079813 4.867981 7 N 5.886528 4.483286 6.304539 2.865531 1.348880 8 N 7.040636 4.496587 5.884328 4.818477 2.186739 9 N 9.346853 12.837524 15.734766 9.499771 11.231146 10 C 3.803262 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119660 6.349562 2.386460 3.818172 12 C 3.568457 2.873865 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152851 6.369619 2.809247 5.007366 15 C 1.745486 4.159754 7.817683 2.984174 4.305179 16 C 5.219137 1.352134 3.584909 3.725481 3.279755 17 C 6.216644 3.612307 3.610541 2.754134 3.638403 18 C 2.535675 6.253777 9.939945 4.325982 5.685703 19 C 6.529115 2.337405 2.342309 4.862135 4.316473 20 C 7.368811 4.107621 2.351941 4.143653 4.597848 21 C 5.815144 3.378822 5.778020 4.225763 1.341996 22 C 1.715946 6.003187 10.123841 5.050718 5.824230 23 C 7.474328 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633955 11.094539 5.128278 6.686203 25 C 7.007683 4.991183 6.177031 4.081135 2.086264 26 C 4.701166 8.725064 12.399303 6.498728 7.830325 27 C 4.971840 8.047455 11.021926 4.846469 6.772024 28 C 6.076209 9.999013 13.500721 7.426574 8.871988 29 C 6.289649 9.411728 12.242455 6.027487 7.950392 30 C 6.757452 10.306445 13.428883 7.223429 8.924589 31 C 8.191466 11.705088 14.694257 8.461682 10.185148 32 H 2.791065 2.394229 6.061517 3.303417 4.044071 33 H 3.270010 3.867563 7.411386 2.534283 2.078944 34 H 3.209291 2.280917 6.431646 3.349234 2.061067 35 H 4.397428 4.980282 6.914923 2.501696 5.187878 36 H 4.821211 3.973570 5.437014 3.109097 5.134316 37 H 3.894852 4.690129 7.066011 3.832069 5.915816 38 H 5.159965 4.537405 6.326983 0.973331 2.547001 39 H 6.416326 4.488973 4.495267 2.346423 3.915085 40 H 6.945643 2.580627 2.607603 5.831931 4.984152 41 H 8.321793 5.190506 2.589462 4.773545 5.430034 42 H 5.669829 2.958614 5.834454 4.872427 2.128915 43 H 2.452485 6.808997 11.083060 6.082802 6.621427 44 H 7.964810 5.990640 6.595625 4.684769 3.126946 45 H 4.427669 8.699773 12.636814 6.990893 8.063965 46 H 4.900802 7.421515 10.094472 3.914654 6.097372 47 H 6.778662 10.862123 14.497747 8.467734 9.786849 48 H 7.115445 9.888866 12.361822 6.193084 8.263551 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042064 2.254249 0.000000 9 N 7.613453 10.939121 13.027013 0.000000 10 C 3.209965 2.970123 4.411985 10.365809 0.000000 11 C 2.487135 4.469429 5.834297 10.043274 1.555769 12 C 3.581001 2.426866 3.601457 10.440330 1.547696 13 C 4.646236 3.295225 4.151511 11.791659 1.531796 14 C 2.990742 5.401144 6.896873 10.057731 2.546041 15 C 1.295568 4.944877 6.472714 8.867892 2.533827 16 C 5.512205 4.080330 4.239037 12.903989 2.561977 17 C 5.450280 3.625338 4.532026 12.157362 2.550762 18 C 1.380407 6.091752 7.842408 6.862884 4.402046 19 C 6.838115 4.971754 4.699934 14.195378 3.854831 20 C 6.787464 4.593968 4.967222 13.508902 3.841881 21 C 6.092450 2.198801 1.321991 12.494291 3.526311 22 C 2.315317 6.488869 7.938749 7.763515 4.758427 23 C 7.360701 5.161066 5.025312 14.443274 4.321192 24 C 2.459639 6.863795 8.777011 5.388013 5.521762 25 C 6.526657 1.322102 1.355286 12.089945 4.072603 26 C 3.738953 8.063251 9.888751 4.831451 6.811535 27 C 2.839507 6.681119 8.776547 4.833391 5.579583 28 C 4.876651 8.952093 10.866422 3.508777 7.915592 29 C 4.223785 7.725788 9.861700 3.509797 6.879829 30 C 5.069494 8.800605 10.853491 2.596070 7.944411 31 C 6.473673 9.958407 12.036878 1.157859 9.274102 32 H 3.328335 4.935348 5.914347 10.939699 2.141181 33 H 3.021857 2.719781 4.205536 9.465221 2.158578 34 H 3.983151 3.302077 3.914871 11.045172 2.200462 35 H 2.745702 5.332778 7.092712 9.261811 2.808156 36 H 4.029910 5.488408 6.788950 11.017041 2.767010 37 H 3.216620 6.408051 7.849739 10.085622 3.494075 38 H 3.793324 2.056059 4.155117 9.725326 1.936520 39 H 5.212226 3.584641 4.916242 11.443649 2.722620 40 H 7.580828 5.773853 5.178969 15.045205 4.715652 41 H 7.524699 5.210715 5.614646 13.910561 4.717539 42 H 6.390481 3.226154 2.154151 13.049810 3.916047 43 H 3.357917 7.318862 8.664992 7.727042 5.768930 44 H 7.261539 2.101834 2.150317 12.339721 4.910941 45 H 4.091769 8.458386 10.125606 5.636078 7.098647 46 H 2.465311 5.913268 8.071587 5.653778 4.793309 47 H 5.842041 9.910687 11.762646 3.486958 8.898059 48 H 4.859229 7.871146 10.070599 3.488245 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851145 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413627 5.877774 4.268773 2.216169 19 C 4.441952 4.372847 2.449436 4.864493 5.826599 20 C 4.719824 4.818158 2.436562 4.643410 6.142647 21 C 4.797961 2.528503 3.431333 6.004336 5.389246 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168419 6.510607 24 C 4.938172 5.557737 7.015990 5.309534 3.584436 25 C 5.598197 3.472857 4.011138 6.515063 6.178058 26 C 6.158350 6.705448 8.313997 6.566658 4.720266 27 C 5.220261 5.804060 7.018261 5.359186 4.124492 28 C 7.352376 7.842386 9.418103 7.639649 5.970767 29 C 6.583368 7.084630 8.291874 6.625578 5.510188 30 C 7.534128 8.006987 9.407912 7.664511 6.299916 31 C 8.917969 9.344183 10.716217 8.976324 7.720203 32 H 1.095212 2.810897 2.639340 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638497 34 H 2.721004 1.089966 2.898344 4.204259 3.024628 35 H 2.159029 4.166126 3.517016 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761479 3.748617 39 H 3.728866 3.918108 2.132587 3.568124 4.905856 40 H 5.161324 5.044253 3.425975 5.658820 6.477103 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941258 2.861603 3.750803 6.231781 5.522236 43 H 4.949314 5.355856 7.154965 5.826328 3.494613 44 H 6.457981 4.455882 4.798662 7.242044 7.036865 45 H 6.334395 6.879530 8.581730 6.861466 4.839884 46 H 4.573007 5.191745 6.164972 4.615516 3.722030 47 H 8.290735 8.752510 10.406921 8.609139 6.866846 48 H 7.054399 7.519986 8.542395 6.965639 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190188 6.857558 4.126813 4.810249 22 C 6.645746 7.245281 1.368252 8.000829 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744994 1.475048 9.253361 9.116282 25 C 4.530515 4.160758 7.376251 5.128553 4.793550 26 C 9.120736 9.105979 2.508359 10.482700 10.472966 27 C 8.091302 7.513278 2.483405 9.388922 8.886506 28 C 10.315654 10.099421 3.779041 11.669332 11.478151 29 C 9.414263 8.684324 3.762842 10.693711 10.045168 30 C 10.446900 9.911031 4.266838 11.764977 11.284589 31 C 11.800688 11.136588 5.705032 13.103471 12.499015 32 H 2.764789 3.838770 4.315548 3.982448 4.802747 33 H 4.122619 4.471436 3.646379 5.449180 5.723259 34 H 2.942623 4.212123 4.664327 4.231380 5.212360 35 H 4.562690 3.779971 4.065109 5.580961 4.942169 36 H 3.396576 2.952239 5.333824 4.171894 3.800953 37 H 4.583021 4.585396 4.292719 5.540189 5.537589 38 H 3.965330 2.860465 4.912201 5.016831 4.174284 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330065 4.696280 7.080690 3.993451 5.207716 43 H 7.560499 8.280085 2.212982 8.906811 9.541345 44 H 5.404994 4.680729 8.118803 5.875280 5.197061 45 H 9.245219 9.498286 2.735605 10.610024 10.839688 46 H 7.320704 6.546650 2.670843 8.573781 7.909267 47 H 11.252719 11.133499 4.656008 12.615135 12.510775 48 H 9.752981 8.767694 4.633069 10.977089 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758945 8.821416 0.000000 24 C 7.918210 2.537393 9.766433 0.000000 25 C 2.090236 7.695714 5.221101 8.150175 0.000000 26 C 9.003319 3.025036 11.070237 1.401045 9.316703 27 C 8.078580 3.766075 9.710873 1.400616 7.961515 28 C 10.076460 4.406672 12.172457 2.421670 10.187051 29 C 9.257034 4.947784 10.945539 2.421382 8.959805 30 C 10.190532 5.204646 12.115774 2.791944 10.024390 31 C 11.451311 6.618714 13.392892 4.230154 11.141221 32 H 4.771641 4.231916 4.832355 5.696926 5.925473 33 H 3.247462 3.810824 6.103122 4.673958 3.887819 34 H 2.644020 4.430025 5.190937 5.952999 4.134143 35 H 6.319819 4.864808 5.706911 4.855063 6.508479 36 H 5.987927 5.799205 4.310926 6.371333 6.459724 37 H 6.876797 4.681369 5.933982 5.332535 7.535320 38 H 3.771935 5.618762 5.064295 5.613399 3.253630 39 H 4.686738 7.215977 3.373129 7.353768 4.248615 40 H 4.576609 8.516306 2.162656 9.981154 5.824609 41 H 5.648957 9.387090 2.140922 9.782586 5.311073 42 H 1.081176 6.848191 4.882663 8.255957 3.151150 43 H 7.545275 1.079838 9.791164 2.941994 8.480724 44 H 3.134362 8.546861 5.754868 8.764125 1.080414 45 H 9.151728 2.730050 11.315508 2.161486 9.687305 46 H 7.431192 4.028050 8.798804 2.145880 7.197840 47 H 10.952597 5.071800 13.167733 3.406368 11.125313 48 H 9.584082 5.889881 11.097356 3.406282 9.060879 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148989 8.075958 7.527906 8.390403 33 H 5.777814 4.945361 6.873888 6.188570 7.049706 34 H 6.985776 6.416494 8.216147 7.736852 8.546326 35 H 6.174895 4.652192 7.114094 5.834929 6.967787 36 H 7.647709 6.341389 8.703465 7.575810 8.671491 37 H 6.463151 5.534449 7.556051 6.774803 7.691224 38 H 6.953300 5.251488 7.813080 6.339516 7.545540 39 H 8.744635 6.942999 9.630142 8.022095 9.308765 40 H 11.152235 10.223574 12.387277 11.555187 12.571276 41 H 11.163650 9.422914 12.095395 10.502770 11.794636 42 H 9.271248 8.578413 10.424418 9.811884 10.669288 43 H 2.918955 4.303488 4.249725 5.302158 5.278857 44 H 9.937143 8.431384 10.706435 9.320279 10.423625 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374513 3.334603 0.000000 34 H 9.924484 2.566977 1.782948 0.000000 35 H 8.216363 3.061723 4.256658 4.694776 0.000000 36 H 9.955450 2.505354 4.743356 4.526531 1.777876 37 H 9.003823 2.489527 4.906077 4.832810 1.774883 38 H 8.724908 4.038434 2.560078 3.504352 3.444075 39 H 10.465610 4.291171 4.512847 4.671385 3.443197 40 H 13.936258 4.519376 6.127593 4.697639 6.468645 41 H 12.945123 5.776033 6.578454 6.220293 5.492455 42 H 11.976993 4.679784 3.639202 2.536350 6.705828 43 H 6.621325 5.168723 4.626633 5.191912 5.927365 44 H 11.451980 6.865454 4.777051 5.185850 7.122938 45 H 4.587883 6.828340 5.988007 6.993139 6.630803 46 H 4.602633 5.585727 4.437687 5.914280 3.810963 47 H 2.673017 8.952838 7.771405 9.058200 8.129106 48 H 2.673021 8.063404 6.671880 8.275747 6.063582 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797242 0.000000 39 H 3.077616 4.621771 2.399862 0.000000 40 H 4.995308 6.212458 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296627 42 H 6.210650 6.993532 4.582499 5.349887 4.205970 43 H 6.844189 5.659184 6.596729 8.270928 9.355820 44 H 7.145232 8.296225 3.771420 4.611082 6.599766 45 H 7.949044 6.662845 7.476486 9.249033 11.191679 46 H 5.522656 4.943125 4.327218 5.919787 9.460110 47 H 9.684762 8.462147 8.848600 10.690277 13.295986 48 H 7.829889 7.198182 6.429638 8.000168 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132301 0.000000 43 H 10.429067 7.498149 0.000000 44 H 5.515669 4.167306 9.335140 0.000000 45 H 11.601650 9.297548 2.271414 10.387039 0.000000 46 H 8.400224 7.998497 4.771077 7.636425 4.294261 47 H 13.148884 11.253780 4.707469 11.655018 2.462723 48 H 10.447392 10.229882 6.321824 9.306449 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468245534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3187 647. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3358 2817. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000388 -0.000003116 -0.000001791 2 9 0.000000244 -0.000002406 -0.000000593 3 9 -0.000000144 0.000001226 -0.000000317 4 8 -0.000000189 0.000001419 0.000000559 5 7 -0.000000138 -0.000001025 0.000002772 6 7 0.000000092 -0.000000215 -0.000001351 7 7 -0.000000272 0.000000167 0.000003718 8 7 -0.000000228 -0.000001168 0.000004811 9 7 -0.000000247 0.000002746 0.000000104 10 6 -0.000000015 -0.000000023 0.000000120 11 6 0.000000112 -0.000000423 -0.000001677 12 6 0.000000002 -0.000001361 0.000001269 13 6 -0.000000100 0.000000324 -0.000000065 14 6 0.000000074 0.000001031 -0.000002849 15 6 0.000000290 -0.000001056 -0.000001618 16 6 0.000000210 -0.000000850 -0.000000369 17 6 -0.000000168 0.000001910 0.000000244 18 6 0.000000117 -0.000001147 -0.000001359 19 6 0.000000047 -0.000000635 -0.000000458 20 6 -0.000000193 0.000002241 0.000000091 21 6 0.000000095 -0.000002168 0.000003475 22 6 0.000000363 -0.000002741 -0.000001540 23 6 -0.000000035 0.000000958 -0.000000197 24 6 0.000000113 -0.000000291 -0.000001006 25 6 -0.000000261 0.000000111 0.000004724 26 6 0.000000195 -0.000001151 -0.000001254 27 6 -0.000000114 0.000001340 -0.000000501 28 6 0.000000092 -0.000000342 -0.000001028 29 6 -0.000000119 0.000002120 -0.000000167 30 6 -0.000000025 0.000001292 -0.000000458 31 6 -0.000000296 0.000002046 -0.000000094 32 1 0.000000273 -0.000001434 -0.000002123 33 1 0.000000017 -0.000001401 0.000001538 34 1 0.000000199 -0.000002573 0.000000799 35 1 -0.000000032 0.000001988 -0.000002380 36 1 0.000000062 0.000001488 -0.000002879 37 1 0.000000203 0.000000677 -0.000004043 38 1 -0.000000218 0.000001522 0.000001745 39 1 -0.000000301 0.000002870 0.000000456 40 1 0.000000194 -0.000001619 -0.000000686 41 1 -0.000000339 0.000003437 0.000000302 42 1 0.000000093 -0.000003085 0.000002930 43 1 0.000000442 -0.000003688 -0.000001629 44 1 -0.000000472 0.000001055 0.000005750 45 1 0.000000323 -0.000002367 -0.000001741 46 1 -0.000000165 0.000001944 -0.000000301 47 1 0.000000165 -0.000000986 -0.000001168 48 1 -0.000000338 0.000003360 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001583 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 0.000000030 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 39 DE= 2.36D-11 DEPred=-8.40D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00256 0.00317 0.00481 0.00563 Eigenvalues --- 0.00909 0.00954 0.01261 0.01400 0.01500 Eigenvalues --- 0.01586 0.01839 0.01924 0.02075 0.02099 Eigenvalues --- 0.02144 0.02153 0.02163 0.02184 0.02187 Eigenvalues --- 0.02200 0.02206 0.02209 0.02216 0.02237 Eigenvalues --- 0.02259 0.02273 0.02281 0.02307 0.02481 Eigenvalues --- 0.02492 0.02520 0.02607 0.02805 0.03928 Eigenvalues --- 0.04475 0.04885 0.05158 0.05397 0.05624 Eigenvalues --- 0.05645 0.05733 0.05866 0.06674 0.07038 Eigenvalues --- 0.07656 0.08239 0.08384 0.09256 0.12509 Eigenvalues --- 0.14279 0.14797 0.15810 0.15913 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16078 0.16127 0.16290 0.17058 Eigenvalues --- 0.17585 0.19412 0.20510 0.21113 0.22062 Eigenvalues --- 0.22458 0.22737 0.23409 0.23924 0.24015 Eigenvalues --- 0.24307 0.24473 0.24818 0.24916 0.24996 Eigenvalues --- 0.25281 0.25532 0.25972 0.26719 0.27662 Eigenvalues --- 0.28233 0.29056 0.29443 0.30768 0.31501 Eigenvalues --- 0.32436 0.32702 0.33729 0.34044 0.34442 Eigenvalues --- 0.34556 0.34574 0.34662 0.34946 0.35111 Eigenvalues --- 0.35378 0.35475 0.35495 0.35539 0.35626 Eigenvalues --- 0.35646 0.35713 0.35918 0.36077 0.36284 Eigenvalues --- 0.37091 0.39626 0.40331 0.42147 0.42393 Eigenvalues --- 0.42942 0.43163 0.44481 0.45833 0.46296 Eigenvalues --- 0.46709 0.46766 0.47284 0.47483 0.47644 Eigenvalues --- 0.48047 0.48834 0.49657 0.50454 0.52546 Eigenvalues --- 0.52996 0.53222 0.54635 0.56862 0.60772 Eigenvalues --- 0.63000 0.65669 1.29036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.13209646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65882 0.34118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 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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 NO Predicted change in Energy=-2.011017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560164 2.611997 2 9 0 -3.552207 -0.911023 1.745666 3 9 0 -6.943081 -0.983034 -1.477789 4 8 0 -0.785012 0.298122 -1.230241 5 7 0 -2.192972 2.003643 0.779008 6 7 0 1.566529 -1.041458 0.239805 7 7 0 -1.985868 2.739938 -0.332052 8 7 0 -3.815921 3.469122 0.763774 9 7 0 8.688770 0.796613 -1.724843 10 6 0 -1.505400 -0.183549 -0.122297 11 6 0 -0.868998 -1.543436 0.285279 12 6 0 -1.379004 0.831670 1.039045 13 6 0 -2.976902 -0.398787 -0.489387 14 6 0 -0.780947 -2.493043 -0.912063 15 6 0 0.495676 -1.356673 0.897385 16 6 0 -3.934028 -0.757207 0.457714 17 6 0 -3.423586 -0.245661 -1.802504 18 6 0 2.664842 -0.936510 1.069393 19 6 0 -5.270650 -0.959314 0.161973 20 6 0 -4.756607 -0.439918 -2.153055 21 6 0 -3.293455 2.441143 1.410263 22 6 0 2.410083 -1.179627 2.391553 23 6 0 -5.655602 -0.793374 -1.159909 24 6 0 3.969117 -0.574431 0.483278 25 6 0 -2.982698 3.607689 -0.296103 26 6 0 5.153925 -0.668060 1.225161 27 6 0 4.027191 -0.127057 -0.842697 28 6 0 6.370071 -0.314309 0.662835 29 6 0 5.239206 0.227673 -1.415825 30 6 0 6.414210 0.136017 -0.662032 31 6 0 7.674190 0.501978 -1.251077 32 1 0 -1.523726 -1.975480 1.049583 33 1 0 -0.333109 1.138585 1.117523 34 1 0 -1.706378 0.406855 1.987931 35 1 0 -0.117202 -2.072677 -1.668208 36 1 0 -1.769032 -2.648666 -1.351135 37 1 0 -0.384592 -3.459326 -0.593073 38 1 0 -1.019292 1.235598 -1.346972 39 1 0 -2.698143 0.024331 -2.560906 40 1 0 -5.980148 -1.232943 0.932585 41 1 0 -5.100883 -0.322028 -3.173281 42 1 0 -3.660513 1.989054 2.321211 43 1 0 3.088543 -1.148543 3.231061 44 1 0 -3.105044 4.364408 -1.057485 45 1 0 5.132280 -1.031793 2.246767 46 1 0 3.108895 -0.059919 -1.414114 47 1 0 7.285548 -0.389840 1.238630 48 1 0 5.282078 0.576229 -2.441593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536158 4.239743 6.294796 0.000000 5 N 4.972944 3.358157 6.047885 2.988015 0.000000 6 N 2.561387 5.337235 8.681417 3.079814 4.867980 7 N 5.886527 4.483285 6.304538 2.865530 1.348880 8 N 7.040633 4.496590 5.884337 4.818479 2.186739 9 N 9.346852 12.837521 15.734768 9.499772 11.231139 10 C 3.803262 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349562 2.386460 3.818173 12 C 3.568455 2.873865 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954427 4.152854 6.369621 2.809245 5.007367 15 C 1.745486 4.159752 7.817683 2.984175 4.305179 16 C 5.219134 1.352134 3.584909 3.725481 3.279755 17 C 6.216643 3.612307 3.610541 2.754135 3.638404 18 C 2.535675 6.253774 9.939944 4.325983 5.685700 19 C 6.529112 2.337405 2.342309 4.862135 4.316474 20 C 7.368809 4.107621 2.351941 4.143653 4.597849 21 C 5.815141 3.378825 5.778027 4.225764 1.341996 22 C 1.715946 6.003183 10.123840 5.050719 5.824227 23 C 7.474326 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633952 11.094540 5.128279 6.686199 25 C 7.007682 4.991184 6.177035 4.081136 2.086264 26 C 4.701166 8.725061 12.399303 6.498729 7.830322 27 C 4.971840 8.047453 11.021928 4.846469 6.772018 28 C 6.076209 9.999010 13.500722 7.426576 8.871984 29 C 6.289649 9.411726 12.242458 6.027488 7.950385 30 C 6.757452 10.306443 13.428885 7.223430 8.924584 31 C 8.191466 11.705085 14.694259 8.461683 10.185142 32 H 2.791065 2.394230 6.061515 3.303417 4.044072 33 H 3.270009 3.867563 7.411386 2.534283 2.078944 34 H 3.209289 2.280916 6.431646 3.349234 2.061067 35 H 4.397429 4.980285 6.914926 2.501695 5.187877 36 H 4.821211 3.973574 5.437017 3.109095 5.134317 37 H 3.894853 4.690132 7.066012 3.832067 5.915816 38 H 5.159965 4.537405 6.326983 0.973331 2.547001 39 H 6.416325 4.488972 4.495267 2.346423 3.915086 40 H 6.945639 2.580627 2.607603 5.831931 4.984153 41 H 8.321791 5.190506 2.589462 4.773545 5.430035 42 H 5.669824 2.958619 5.834464 4.872429 2.128915 43 H 2.452485 6.808992 11.083057 6.082803 6.621423 44 H 7.964809 5.990640 6.595628 4.684770 3.126946 45 H 4.427669 8.699770 12.636813 6.990894 8.063963 46 H 4.900802 7.421513 10.094474 3.914654 6.097366 47 H 6.778662 10.862119 14.497748 8.467736 9.786846 48 H 7.115445 9.888864 12.361825 6.193085 8.263543 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042062 2.254249 0.000000 9 N 7.613453 10.939117 13.027003 0.000000 10 C 3.209965 2.970122 4.411988 10.365808 0.000000 11 C 2.487135 4.469429 5.834299 10.043274 1.555769 12 C 3.580999 2.426866 3.601457 10.440325 1.547696 13 C 4.646236 3.295224 4.151516 11.791660 1.531797 14 C 2.990742 5.401143 6.896877 10.057732 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512205 4.080328 4.239042 12.903989 2.561977 17 C 5.450281 3.625337 4.532033 12.157365 2.550762 18 C 1.380407 6.091751 7.842404 6.862884 4.402045 19 C 6.838115 4.971753 4.699941 14.195378 3.854831 20 C 6.787465 4.593967 4.967230 13.508906 3.841881 21 C 6.092448 2.198801 1.321991 12.494282 3.526314 22 C 2.315317 6.488867 7.938744 7.763514 4.758426 23 C 7.360701 5.161065 5.025321 14.443276 4.321192 24 C 2.459639 6.863793 8.777005 5.388013 5.521762 25 C 6.526656 1.322102 1.355286 12.089939 4.072605 26 C 3.738953 8.063251 9.888746 4.831451 6.811535 27 C 2.839507 6.681115 8.776540 4.833391 5.579582 28 C 4.876651 8.952092 10.866415 3.508777 7.915591 29 C 4.223786 7.725784 9.861692 3.509797 6.879828 30 C 5.069494 8.800602 10.853483 2.596070 7.944411 31 C 6.473673 9.958403 12.036869 1.157859 9.274102 32 H 3.328334 4.935349 5.914350 10.939699 2.141181 33 H 3.021854 2.719782 4.205535 9.465215 2.158578 34 H 3.983149 3.302077 3.914870 11.045166 2.200462 35 H 2.745701 5.332776 7.092714 9.261812 2.808156 36 H 4.029910 5.488406 6.788956 11.017043 2.767010 37 H 3.216620 6.408050 7.849742 10.085624 3.494075 38 H 3.793325 2.056058 4.155119 9.725325 1.936520 39 H 5.212227 3.584640 4.916249 11.443653 2.722620 40 H 7.580827 5.773852 5.178976 15.045204 4.715652 41 H 7.524700 5.210714 5.614655 13.910566 4.717539 42 H 6.390479 3.226154 2.154151 13.049799 3.916050 43 H 3.357917 7.318860 8.664985 7.727041 5.768929 44 H 7.261539 2.101835 2.150317 12.339716 4.910942 45 H 4.091769 8.458386 10.125602 5.636078 7.098647 46 H 2.465312 5.913262 8.071580 5.653778 4.793308 47 H 5.842041 9.910686 11.762639 3.486958 8.898059 48 H 4.859230 7.871139 10.070590 3.488245 7.212923 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851147 4.491653 17 C 3.545275 3.662698 1.395439 3.581502 4.887163 18 C 3.670317 4.413624 5.877774 4.268773 2.216169 19 C 4.441952 4.372847 2.449436 4.864495 5.826598 20 C 4.719823 4.818158 2.436562 4.643411 6.142647 21 C 4.797963 2.528503 3.431338 6.004339 5.389245 22 C 3.914220 4.497974 6.158663 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168421 6.510606 24 C 4.938172 5.557733 7.015990 5.309534 3.584436 25 C 5.598199 3.472857 4.011140 6.515064 6.178058 26 C 6.158350 6.705445 8.313997 6.566658 4.720266 27 C 5.220262 5.804055 7.018261 5.359187 4.124493 28 C 7.352376 7.842383 9.418104 7.639650 5.970767 29 C 6.583369 7.084624 8.291874 6.625580 5.510188 30 C 7.534128 8.006983 9.407912 7.664512 6.299916 31 C 8.917969 9.344178 10.716217 8.976325 7.720203 32 H 1.095212 2.810898 2.639339 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638495 34 H 2.721004 1.089966 2.898344 4.204260 3.024626 35 H 2.159029 4.166125 3.517018 1.090422 2.733231 36 H 2.170126 4.240026 2.695091 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723507 38 H 3.226432 2.446555 2.690521 3.761478 3.748618 39 H 3.728865 3.918108 2.132587 3.568123 4.905857 40 H 5.161324 5.044253 3.425975 5.658823 6.477102 41 H 5.600208 5.738214 3.423518 5.337440 6.997306 42 H 4.941261 2.861603 3.750810 6.231786 5.522235 43 H 4.949314 5.355853 7.154963 5.826329 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036865 45 H 6.334395 6.879528 8.581729 6.861465 4.839884 46 H 4.573007 5.191740 6.164972 4.615519 3.722031 47 H 8.290735 8.752507 10.406921 8.609139 6.866846 48 H 7.054400 7.519980 8.542395 6.965641 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398106 4.190194 6.857554 4.126819 4.810256 22 C 6.645743 7.245281 1.368252 8.000826 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905299 7.744995 1.475048 9.253360 9.116283 25 C 4.530517 4.160762 7.376249 5.128555 4.793553 26 C 9.120735 9.105980 2.508359 10.482698 10.472968 27 C 8.091301 7.513280 2.483405 9.388922 8.886509 28 C 10.315653 10.099423 3.779041 11.669331 11.478153 29 C 9.414263 8.684327 3.762842 10.693711 10.045172 30 C 10.446899 9.911033 4.266838 11.764977 11.284592 31 C 11.800687 11.136591 5.705032 13.103471 12.499018 32 H 2.764788 3.838768 4.315548 3.982447 4.802745 33 H 4.122619 4.471436 3.646375 5.449180 5.723259 34 H 2.942623 4.212123 4.664323 4.231380 5.212360 35 H 4.562693 3.779973 4.065108 5.580965 4.942172 36 H 3.396580 2.952238 5.333824 4.171898 3.800953 37 H 4.583023 4.585396 4.292720 5.540191 5.537589 38 H 3.965330 2.860466 4.912201 5.016832 4.174284 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330072 4.696287 7.080684 3.993461 5.207724 43 H 7.560496 8.280085 2.212982 8.906807 9.541344 44 H 5.404995 4.680733 8.118801 5.875282 5.197065 45 H 9.245217 9.498286 2.735605 10.610022 10.839688 46 H 7.320704 6.546652 2.670844 8.573782 7.909270 47 H 11.252718 11.133500 4.656008 12.615134 12.510777 48 H 9.752980 8.767697 4.633069 10.977090 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826657 0.000000 23 C 4.758952 8.821414 0.000000 24 C 7.918203 2.537393 9.766434 0.000000 25 C 2.090236 7.695712 5.221105 8.150172 0.000000 26 C 9.003313 3.025036 11.070237 1.401045 9.316701 27 C 8.078573 3.766074 9.710875 1.400616 7.961510 28 C 10.076453 4.406671 12.172458 2.421670 10.187047 29 C 9.257026 4.947783 10.945541 2.421382 8.959799 30 C 10.190524 5.204645 12.115776 2.791944 10.024385 31 C 11.451302 6.618714 13.392894 4.230154 11.141215 32 H 4.771645 4.231916 4.832353 5.696926 5.925475 33 H 3.247461 3.810821 6.103122 4.673954 3.887819 34 H 2.644020 4.430021 5.190937 5.952995 4.134143 35 H 6.319821 4.864809 5.706914 4.855063 6.508480 36 H 5.987932 5.799206 4.310928 6.371333 6.459726 37 H 6.876800 4.681370 5.933984 5.332536 7.535321 38 H 3.771937 5.618762 5.064296 5.613399 3.253631 39 H 4.686743 7.215978 3.373129 7.353770 4.248619 40 H 4.576614 8.516302 2.162656 9.981152 5.824612 41 H 5.648963 9.387090 2.140922 9.782589 5.311078 42 H 1.081176 6.848183 4.882672 8.255950 3.151150 43 H 7.545267 1.079838 9.791162 2.941994 8.480720 44 H 3.134362 8.546860 5.754871 8.764122 1.080414 45 H 9.151723 2.730051 11.315507 2.161486 9.687304 46 H 7.431185 4.028050 8.798806 2.145880 7.197834 47 H 10.952590 5.071800 13.167733 3.406368 11.125310 48 H 9.584073 5.889880 11.097359 3.406282 9.060872 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148990 8.075958 7.527906 8.390404 33 H 5.777811 4.945354 6.873883 6.188563 7.049700 34 H 6.985772 6.416489 8.216142 7.736847 8.546321 35 H 6.174894 4.652193 7.114094 5.834931 6.967788 36 H 7.647708 6.341390 8.703465 7.575811 8.671492 37 H 6.463150 5.534452 7.556052 6.774805 7.691226 38 H 6.953301 5.251486 7.813080 6.339515 7.545540 39 H 8.744637 6.943002 9.630145 8.022099 9.308769 40 H 11.152232 10.223573 12.387275 11.555187 12.571276 41 H 11.163652 9.422917 12.095398 10.502774 11.794641 42 H 9.271240 8.578405 10.424409 9.811875 10.669279 43 H 2.918955 4.303487 4.249725 5.302157 5.278856 44 H 9.937141 8.431380 10.706433 9.320273 10.423621 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374507 3.334605 0.000000 34 H 9.924478 2.566980 1.782948 0.000000 35 H 8.216364 3.061722 4.256656 4.694775 0.000000 36 H 9.955451 2.505354 4.743355 4.526533 1.777876 37 H 9.003825 2.489527 4.906076 4.832811 1.774883 38 H 8.724908 4.038434 2.560078 3.504352 3.444073 39 H 10.465614 4.291169 4.512847 4.671385 3.443198 40 H 13.936257 4.519375 6.127593 4.697639 6.468649 41 H 12.945128 5.776031 6.578454 6.220293 5.492458 42 H 11.976983 4.679789 3.639200 2.536350 6.705832 43 H 6.621324 5.168723 4.626630 5.191908 5.927366 44 H 11.451975 6.865456 4.777051 5.185850 7.122938 45 H 4.587883 6.828339 5.988006 6.993136 6.630802 46 H 4.602632 5.585728 4.437679 5.914274 3.810966 47 H 2.673017 8.952838 7.771402 9.058195 8.129105 48 H 2.673021 8.063405 6.671872 8.275741 6.063584 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955961 4.797241 0.000000 39 H 3.077613 4.621770 2.399863 0.000000 40 H 4.995312 6.212461 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735081 2.503623 4.296627 42 H 6.210658 6.993537 4.582501 5.349893 4.205979 43 H 6.844190 5.659186 6.596729 8.270928 9.355816 44 H 7.145233 8.296225 3.771421 4.611085 6.599767 45 H 7.949043 6.662843 7.476487 9.249035 11.191676 46 H 5.522658 4.943129 4.327216 5.919790 9.460110 47 H 9.684761 8.462147 8.848602 10.690280 13.295984 48 H 7.829891 7.198186 6.429636 8.000172 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132309 0.000000 43 H 10.429067 7.498140 0.000000 44 H 5.515673 4.167306 9.335137 0.000000 45 H 11.601651 9.297541 2.271415 10.387039 0.000000 46 H 8.400228 7.998489 4.771077 7.636419 4.294261 47 H 13.148887 11.253771 4.707469 11.655017 2.462724 48 H 10.447397 10.229873 6.321823 9.306442 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468053783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2307 2044. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000404 -0.000003134 -0.000001830 2 9 0.000000251 -0.000002419 -0.000000591 3 9 -0.000000115 0.000001231 -0.000000313 4 8 -0.000000186 0.000001449 0.000000569 5 7 -0.000000106 -0.000001030 0.000002731 6 7 0.000000099 -0.000000213 -0.000001298 7 7 -0.000000230 0.000000245 0.000003828 8 7 -0.000000399 -0.000001301 0.000004718 9 7 -0.000000250 0.000002713 0.000000087 10 6 -0.000000045 0.000000041 0.000000063 11 6 0.000000154 -0.000000444 -0.000001660 12 6 0.000000027 -0.000001344 0.000001266 13 6 -0.000000037 0.000000330 -0.000000043 14 6 0.000000084 0.000001033 -0.000002827 15 6 0.000000218 -0.000001048 -0.000001615 16 6 0.000000163 -0.000000863 -0.000000389 17 6 -0.000000166 0.000001914 0.000000246 18 6 0.000000176 -0.000001108 -0.000001354 19 6 0.000000078 -0.000000643 -0.000000438 20 6 -0.000000203 0.000002232 0.000000100 21 6 0.000000073 -0.000002103 0.000003457 22 6 0.000000348 -0.000002730 -0.000001592 23 6 -0.000000066 0.000000954 -0.000000209 24 6 0.000000090 -0.000000300 -0.000001007 25 6 -0.000000133 0.000000106 0.000004771 26 6 0.000000196 -0.000001101 -0.000001268 27 6 -0.000000072 0.000001321 -0.000000495 28 6 0.000000104 -0.000000293 -0.000001100 29 6 -0.000000075 0.000002081 -0.000000154 30 6 -0.000000025 0.000001284 -0.000000474 31 6 -0.000000355 0.000002053 -0.000000039 32 1 0.000000266 -0.000001429 -0.000002101 33 1 0.000000027 -0.000001419 0.000001538 34 1 0.000000191 -0.000002565 0.000000809 35 1 -0.000000039 0.000001986 -0.000002381 36 1 0.000000046 0.000001480 -0.000002896 37 1 0.000000195 0.000000666 -0.000004037 38 1 -0.000000236 0.000001508 0.000001735 39 1 -0.000000307 0.000002892 0.000000451 40 1 0.000000189 -0.000001621 -0.000000708 41 1 -0.000000338 0.000003442 0.000000304 42 1 0.000000077 -0.000003120 0.000002929 43 1 0.000000453 -0.000003710 -0.000001611 44 1 -0.000000479 0.000001047 0.000005755 45 1 0.000000319 -0.000002353 -0.000001694 46 1 -0.000000168 0.000001925 -0.000000309 47 1 0.000000142 -0.000000966 -0.000001163 48 1 -0.000000337 0.000003324 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001583 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 0.000000053 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 40 DE= -4.55D-11 DEPred=-2.01D-12 R= 2.26D+01 Trust test= 2.26D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00266 0.00339 0.00479 0.00574 Eigenvalues --- 0.00902 0.00978 0.01270 0.01393 0.01502 Eigenvalues --- 0.01589 0.01838 0.01930 0.02079 0.02100 Eigenvalues --- 0.02144 0.02153 0.02164 0.02186 0.02189 Eigenvalues --- 0.02199 0.02206 0.02210 0.02217 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02306 0.02482 Eigenvalues --- 0.02495 0.02539 0.02602 0.02806 0.03938 Eigenvalues --- 0.04680 0.04885 0.05164 0.05420 0.05624 Eigenvalues --- 0.05646 0.05732 0.05877 0.06662 0.07041 Eigenvalues --- 0.07655 0.08246 0.08386 0.09257 0.12522 Eigenvalues --- 0.14229 0.14816 0.15837 0.15916 0.15982 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16014 0.16079 0.16129 0.16297 0.17059 Eigenvalues --- 0.17578 0.19424 0.20509 0.21087 0.22064 Eigenvalues --- 0.22454 0.22742 0.23414 0.23951 0.24009 Eigenvalues --- 0.24313 0.24485 0.24839 0.24915 0.25003 Eigenvalues --- 0.25290 0.25522 0.25973 0.26725 0.27666 Eigenvalues --- 0.28238 0.29114 0.29442 0.30758 0.31498 Eigenvalues --- 0.32504 0.32759 0.33762 0.34038 0.34447 Eigenvalues --- 0.34558 0.34573 0.34672 0.34948 0.35118 Eigenvalues --- 0.35374 0.35475 0.35494 0.35543 0.35628 Eigenvalues --- 0.35642 0.35713 0.35916 0.36080 0.36314 Eigenvalues --- 0.37083 0.39585 0.40318 0.42137 0.42404 Eigenvalues --- 0.42933 0.43151 0.44486 0.45834 0.46307 Eigenvalues --- 0.46708 0.46783 0.47283 0.47501 0.47645 Eigenvalues --- 0.48036 0.48977 0.49665 0.50423 0.52537 Eigenvalues --- 0.52995 0.53230 0.54677 0.56859 0.60798 Eigenvalues --- 0.63226 0.65823 1.29038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.44847012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59402 0.40598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.92576 A55 2.13934 0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 -0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 -0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D2 -3.13607 -0.00000 -0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89204 -0.00000 -0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 -0.00000 0.00000 0.00000 -0.81315 D7 1.30980 -0.00000 -0.00000 0.00000 0.00000 1.30980 D8 3.02886 -0.00000 -0.00000 -0.00001 -0.00001 3.02886 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 -0.00000 -0.00001 -0.00001 -1.02101 D11 1.05514 -0.00000 -0.00000 -0.00001 -0.00001 1.05513 D12 3.12547 -0.00000 -0.00000 -0.00001 -0.00001 3.12546 D13 1.96440 -0.00000 -0.00000 -0.00002 -0.00002 1.96438 D14 -2.24264 -0.00000 -0.00000 -0.00002 -0.00002 -2.24266 D15 -0.17231 -0.00000 -0.00000 -0.00002 -0.00002 -0.17233 D16 -0.02049 0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 0.00000 0.00001 0.00001 -3.01883 D19 0.12906 0.00000 0.00000 0.00001 0.00001 0.12907 D20 -0.00429 0.00000 -0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 -0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D30 -0.91946 -0.00000 -0.00000 -0.00001 -0.00001 -0.91947 D31 1.23168 -0.00000 -0.00000 -0.00001 -0.00001 1.23168 D32 -3.00159 -0.00000 -0.00000 -0.00001 -0.00001 -3.00160 D33 -2.98547 -0.00000 -0.00000 -0.00001 -0.00001 -2.98548 D34 -0.83433 -0.00000 -0.00000 -0.00001 -0.00001 -0.83434 D35 1.21559 -0.00000 -0.00000 -0.00001 -0.00001 1.21558 D36 1.17445 -0.00000 -0.00000 -0.00001 -0.00001 1.17444 D37 -2.95759 -0.00000 -0.00000 -0.00001 -0.00001 -2.95760 D38 -0.90768 -0.00000 -0.00000 -0.00001 -0.00001 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 -0.00000 -0.00000 -0.00000 -3.03932 D49 0.10460 -0.00000 -0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 -0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 -0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 -0.00000 -0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05886 -0.00000 -0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 -0.00000 -0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 -0.00000 -0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 -0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 -0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 -0.00000 -0.00000 -1.03710 D63 1.86227 -0.00000 0.00000 -0.00000 -0.00000 1.86227 D64 -1.28020 -0.00000 0.00000 -0.00001 -0.00001 -1.28021 D65 -2.25863 -0.00000 0.00000 -0.00000 -0.00000 -2.25863 D66 0.88209 -0.00000 0.00000 -0.00000 -0.00000 0.88208 D67 -0.17268 -0.00000 0.00000 -0.00000 -0.00000 -0.17268 D68 2.96803 -0.00000 0.00000 -0.00001 -0.00001 2.96803 D69 0.00817 -0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 -0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D78 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0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 -0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 -0.00000 0.00000 0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.325571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560146 2.612005 2 9 0 -3.552213 -0.911033 1.745662 3 9 0 -6.943070 -0.983044 -1.477812 4 8 0 -0.785008 0.298137 -1.230225 5 7 0 -2.192987 2.003646 0.779018 6 7 0 1.566532 -1.041449 0.239811 7 7 0 -1.985874 2.739949 -0.332035 8 7 0 -3.815955 3.469104 0.763762 9 7 0 8.688776 0.796578 -1.724865 10 6 0 -1.505401 -0.183541 -0.122287 11 6 0 -0.868995 -1.543426 0.285290 12 6 0 -1.379016 0.831677 1.039058 13 6 0 -2.976899 -0.398783 -0.489386 14 6 0 -0.780943 -2.493035 -0.912050 15 6 0 0.495680 -1.356659 0.897394 16 6 0 -3.934028 -0.757213 0.457708 17 6 0 -3.423577 -0.245652 -1.802504 18 6 0 2.664848 -0.936502 1.069396 19 6 0 -5.270648 -0.959325 0.161960 20 6 0 -4.756596 -0.439914 -2.153063 21 6 0 -3.293487 2.441129 1.410256 22 6 0 2.410090 -1.179614 2.391557 23 6 0 -5.655594 -0.793379 -1.159924 24 6 0 3.969123 -0.574429 0.483276 25 6 0 -2.982715 3.607687 -0.296099 26 6 0 5.153933 -0.668068 1.225154 27 6 0 4.027194 -0.127053 -0.842698 28 6 0 6.370079 -0.314326 0.662823 29 6 0 5.239209 0.227668 -1.415831 30 6 0 6.414215 0.136002 -0.662043 31 6 0 7.674195 0.501952 -1.251094 32 1 0 -1.523721 -1.975470 1.049595 33 1 0 -0.333123 1.138596 1.117544 34 1 0 -1.706393 0.406859 1.987941 35 1 0 -0.117202 -2.072668 -1.668198 36 1 0 -1.769029 -2.648662 -1.351120 37 1 0 -0.384584 -3.459316 -0.593060 38 1 0 -1.019290 1.235612 -1.346955 39 1 0 -2.698131 0.024348 -2.560901 40 1 0 -5.980149 -1.232960 0.932566 41 1 0 -5.100866 -0.322020 -3.173290 42 1 0 -3.660554 1.989032 2.321196 43 1 0 3.088553 -1.148530 3.231063 44 1 0 -3.105057 4.364408 -1.057479 45 1 0 5.132290 -1.031804 2.246759 46 1 0 3.108896 -0.059908 -1.414112 47 1 0 7.285558 -0.389865 1.238613 48 1 0 5.282079 0.576225 -2.441599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733005 4.679090 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972947 3.358161 6.047882 2.988014 0.000000 6 N 2.561387 5.337241 8.681415 3.079811 4.867991 7 N 5.886524 4.483292 6.304544 2.865531 1.348880 8 N 7.040640 4.496586 5.884312 4.818471 2.186739 9 N 9.346852 12.837535 15.734761 9.499774 11.231172 10 C 3.803262 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818172 12 C 3.568457 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416387 2.827549 14 C 3.954427 4.152843 6.369613 2.809251 5.007366 15 C 1.745486 4.159757 7.817685 2.984171 4.305182 16 C 5.219143 1.352134 3.584909 3.725481 3.279756 17 C 6.216646 3.612307 3.610541 2.754134 3.638399 18 C 2.535675 6.253785 9.939946 4.325979 5.685714 19 C 6.529122 2.337405 2.342309 4.862134 4.316474 20 C 7.368815 4.107621 2.351941 4.143652 4.597844 21 C 5.815150 3.378820 5.778006 4.225757 1.341996 22 C 1.715946 6.003197 10.123846 5.050713 5.824238 23 C 7.474334 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633964 11.094538 5.128276 6.686220 25 C 7.007682 4.991187 6.177028 4.081131 2.086264 26 C 4.701166 8.725075 12.399303 6.498728 7.830347 27 C 4.971840 8.047462 11.021923 4.846468 6.772038 28 C 6.076209 9.999024 13.500720 7.426575 8.872013 29 C 6.289649 9.411736 12.242450 6.027488 7.950409 30 C 6.757452 10.306455 13.428880 7.223430 8.924612 31 C 8.191466 11.705098 14.694253 8.461684 10.185172 32 H 2.791066 2.394226 6.061522 3.303418 4.044069 33 H 3.270006 3.867564 7.411385 2.534283 2.078944 34 H 3.209297 2.280918 6.431645 3.349234 2.061067 35 H 4.397430 4.980275 6.914912 2.501699 5.187879 36 H 4.821211 3.973557 5.437006 3.109105 5.134315 37 H 3.894852 4.690122 7.066007 3.832071 5.915815 38 H 5.159958 4.537407 6.326984 0.973331 2.546999 39 H 6.416326 4.488973 4.495267 2.346423 3.915080 40 H 6.945651 2.580627 2.607603 5.831931 4.984154 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669838 2.958606 5.834432 4.872421 2.128915 43 H 2.452485 6.809008 11.083066 6.082797 6.621435 44 H 7.964807 5.990644 6.595624 4.684766 3.126946 45 H 4.427669 8.699786 12.636816 6.990892 8.063988 46 H 4.900802 7.421519 10.094467 3.914652 6.097380 47 H 6.778662 10.862136 14.497747 8.467736 9.786876 48 H 7.115444 9.888873 12.361815 6.193085 8.263566 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613452 10.939141 13.027047 0.000000 10 C 3.209967 2.970124 4.411979 10.365815 0.000000 11 C 2.487135 4.469430 5.834292 10.043273 1.555769 12 C 3.581012 2.426866 3.601456 10.440351 1.547696 13 C 4.646237 3.295229 4.151500 11.791661 1.531796 14 C 2.990739 5.401147 6.896865 10.057723 2.546041 15 C 1.295568 4.944876 6.472716 8.867891 2.533827 16 C 5.512207 4.080335 4.239029 12.903994 2.561977 17 C 5.450278 3.625339 4.532009 12.157358 2.550762 18 C 1.380407 6.091757 7.842422 6.862884 4.402048 19 C 6.838116 4.971760 4.699924 14.195380 3.854831 20 C 6.787461 4.593971 4.967202 13.508896 3.841881 21 C 6.092461 2.198801 1.321991 12.494325 3.526306 22 C 2.315317 6.488869 7.938762 7.763514 4.758428 23 C 7.360700 5.161071 5.025296 14.443271 4.321192 24 C 2.459639 6.863805 8.777031 5.388012 5.521766 25 C 6.526662 1.322102 1.355286 12.089971 4.072601 26 C 3.738952 8.063266 9.888780 4.831451 6.811541 27 C 2.839508 6.681127 8.776563 4.833390 5.579586 28 C 4.876650 8.952111 10.866455 3.508777 7.915598 29 C 4.223786 7.725800 9.861721 3.509797 6.879833 30 C 5.069494 8.800622 10.853519 2.596070 7.944417 31 C 6.473673 9.958425 12.036910 1.157859 9.274109 32 H 3.328334 4.935349 5.914341 10.939697 2.141181 33 H 3.021870 2.719778 4.205538 9.465248 2.158579 34 H 3.983164 3.302077 3.914871 11.045196 2.200462 35 H 2.745700 5.332780 7.092704 9.261805 2.808156 36 H 4.029908 5.488413 6.788939 11.017035 2.767012 37 H 3.216614 6.408053 7.849731 10.085607 3.494075 38 H 3.793324 2.056059 4.155112 9.725333 1.936520 39 H 5.212222 3.584640 4.916225 11.443643 2.722620 40 H 7.580830 5.773860 5.178962 15.045210 4.715652 41 H 7.524695 5.210716 5.614624 13.910551 4.717539 42 H 6.390494 3.226154 2.154151 13.049847 3.916040 43 H 3.357917 7.318862 8.665007 7.727042 5.768932 44 H 7.261542 2.101834 2.150317 12.339745 4.910939 45 H 4.091768 8.458401 10.125638 5.636078 7.098652 46 H 2.465313 5.913270 8.071594 5.653777 4.793311 47 H 5.842040 9.910707 11.762683 3.486958 8.898065 48 H 4.859230 7.871156 10.070616 3.488244 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851137 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413638 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449437 4.864485 5.826600 20 C 4.719824 4.818156 2.436562 4.643407 6.142647 21 C 4.797956 2.528503 3.431322 6.004328 5.389250 22 C 3.914220 4.497984 6.158667 4.777194 2.434920 23 C 5.055961 5.075968 2.789396 5.168413 6.510608 24 C 4.938171 5.557752 7.015992 5.309530 3.584436 25 C 5.598195 3.472857 4.011135 6.515060 6.178057 26 C 6.158349 6.705467 8.314000 6.566650 4.720265 27 C 5.220262 5.804074 7.018261 5.359184 4.124493 28 C 7.352375 7.842407 9.418107 7.639641 5.970766 29 C 6.583369 7.084646 8.291874 6.625575 5.510188 30 C 7.534127 8.007007 9.407914 7.664505 6.299916 31 C 8.917968 9.344204 10.716219 8.976317 7.720202 32 H 1.095213 2.810894 2.639343 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184320 2.638500 34 H 2.721005 1.089966 2.898344 4.204259 3.024635 35 H 2.159029 4.166129 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761483 3.748614 39 H 3.728868 3.918106 2.132587 3.568128 4.905855 40 H 5.161322 5.044254 3.425975 5.658811 6.477106 41 H 5.600209 5.738212 3.423518 5.337438 6.997305 42 H 4.941252 2.861602 3.750789 6.231770 5.522241 43 H 4.949314 5.355863 7.154968 5.826327 3.494613 44 H 6.457980 4.455881 4.798661 7.242042 7.036863 45 H 6.334393 6.879549 8.581733 6.861457 4.839883 46 H 4.573009 5.191754 6.164970 4.615519 3.722031 47 H 8.290734 8.752532 10.406925 8.609130 6.866845 48 H 7.054400 7.520001 8.542394 6.965638 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398092 4.190173 6.857574 4.126802 4.810233 22 C 6.645753 7.245281 1.368252 8.000835 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744991 1.475048 9.253364 9.116279 25 C 4.530516 4.160751 7.376259 5.128553 4.793542 26 C 9.120743 9.105977 2.508359 10.482705 10.472964 27 C 8.091305 7.513273 2.483405 9.388923 8.886501 28 C 10.315660 10.099419 3.779040 11.669337 11.478148 29 C 9.414267 8.684320 3.762842 10.693712 10.045162 30 C 10.446905 9.911028 4.266838 11.764980 11.284584 31 C 11.800693 11.136585 5.705032 13.103474 12.499009 32 H 2.764790 3.838775 4.315548 3.982450 4.802753 33 H 4.122620 4.471435 3.646392 5.449181 5.723258 34 H 2.942623 4.212121 4.664342 4.231380 5.212358 35 H 4.562681 3.779965 4.065107 5.580951 4.942160 36 H 3.396565 2.952241 5.333822 4.171882 3.800952 37 H 4.583015 4.585397 4.292713 5.540184 5.537589 38 H 3.965332 2.860466 4.912199 5.016833 4.174284 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330050 4.696262 7.080710 3.993433 5.207694 43 H 7.560507 8.280086 2.212982 8.906819 9.541347 44 H 5.404996 4.680723 8.118808 5.875282 5.197056 45 H 9.245227 9.498285 2.735605 10.610030 10.839687 46 H 7.320705 6.546644 2.670843 8.573780 7.909261 47 H 11.252727 11.133497 4.656008 12.615140 12.510773 48 H 9.752982 8.767689 4.633069 10.977089 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826678 0.000000 23 C 4.758930 8.821420 0.000000 24 C 7.918231 2.537393 9.766433 0.000000 25 C 2.090236 7.695719 5.221098 8.150188 0.000000 26 C 9.003348 3.025036 11.070238 1.401045 9.316723 27 C 8.078597 3.766074 9.710870 1.400616 7.961525 28 C 10.076493 4.406672 12.172457 2.421670 10.187074 29 C 9.257056 4.947783 10.945536 2.421382 8.959819 30 C 10.190561 5.204646 12.115772 2.791943 10.024411 31 C 11.451343 6.618714 13.392889 4.230154 11.141245 32 H 4.771635 4.231916 4.832359 5.696926 5.925471 33 H 3.247465 3.810830 6.103121 4.673978 3.887819 34 H 2.644020 4.430038 5.190936 5.953018 4.134143 35 H 6.319812 4.864809 5.706900 4.855060 6.508476 36 H 5.987916 5.799204 4.310918 6.371329 6.459722 37 H 6.876790 4.681365 5.933979 5.332525 7.535317 38 H 3.771931 5.618757 5.064296 5.613400 3.253626 39 H 4.686722 7.215975 3.373129 7.353763 4.248604 40 H 4.576601 8.516315 2.162656 9.981159 5.824612 41 H 5.648939 9.387090 2.140922 9.782581 5.311064 42 H 1.081176 6.848211 4.882641 8.255983 3.151150 43 H 7.545292 1.079838 9.791170 2.941994 8.480729 44 H 3.134362 8.546864 5.754867 8.764135 1.080414 45 H 9.151760 2.730052 11.315510 2.161486 9.687327 46 H 7.431201 4.028049 8.798800 2.145880 7.197842 47 H 10.952634 5.071801 13.167734 3.406368 11.125340 48 H 9.584101 5.889880 11.097351 3.406282 9.060891 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455627 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527906 8.390402 33 H 5.777837 4.945379 6.873912 6.188591 7.049730 34 H 6.985799 6.416510 8.216171 7.736871 8.546348 35 H 6.174889 4.652191 7.114088 5.834927 6.967782 36 H 7.647702 6.341388 8.703458 7.575808 8.671486 37 H 6.463136 5.534444 7.556036 6.774795 7.691211 38 H 6.953303 5.251488 7.813085 6.339519 7.545545 39 H 8.744631 6.942992 9.630137 8.022088 9.308759 40 H 11.152242 10.223576 12.387284 11.555189 12.571281 41 H 11.163645 9.422906 12.095388 10.502761 11.794628 42 H 9.271282 8.578433 10.424456 9.811909 10.669322 43 H 2.918957 4.303487 4.249726 5.302157 5.278857 44 H 9.937160 8.431391 10.706456 9.320290 10.423643 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374539 3.334599 0.000000 34 H 9.924507 2.566974 1.782948 0.000000 35 H 8.216357 3.061723 4.256665 4.694778 0.000000 36 H 9.955444 2.505354 4.743359 4.526528 1.777876 37 H 9.003809 2.489528 4.906079 4.832810 1.774883 38 H 8.724915 4.038434 2.560077 3.504351 3.444078 39 H 10.465604 4.291177 4.512845 4.671384 3.443194 40 H 13.936263 4.519377 6.127594 4.697639 6.468634 41 H 12.945114 5.776040 6.578453 6.220291 5.492447 42 H 11.977029 4.679776 3.639206 2.536351 6.705819 43 H 6.621325 5.168723 4.626638 5.191926 5.927365 44 H 11.452002 6.865453 4.777050 5.185850 7.122935 45 H 4.587883 6.828337 5.988029 6.993162 6.630796 46 H 4.602632 5.585729 4.437700 5.914292 3.810967 47 H 2.673017 8.952835 7.771431 9.058225 8.129098 48 H 2.673021 8.063405 6.671900 8.275763 6.063581 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797244 0.000000 39 H 3.077626 4.621776 2.399861 0.000000 40 H 4.995294 6.212451 5.991677 4.955479 0.000000 41 H 4.453617 6.224431 4.735080 2.503623 4.296627 42 H 6.210634 6.993523 4.582494 5.349870 4.205954 43 H 6.844188 5.659181 6.596723 8.270926 9.355831 44 H 7.145232 8.296223 3.771417 4.611072 6.599770 45 H 7.949036 6.662828 7.476489 9.249029 11.191687 46 H 5.522659 4.943126 4.327216 5.919780 9.460110 47 H 9.684753 8.462129 8.848606 10.690273 13.295994 48 H 7.829890 7.198177 6.429641 8.000160 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132279 0.000000 43 H 10.429068 7.498173 0.000000 44 H 5.515661 4.167306 9.335143 0.000000 45 H 11.601647 9.297585 2.271418 10.387058 0.000000 46 H 8.400215 7.998508 4.771076 7.636424 4.294261 47 H 13.148878 11.253822 4.707471 11.655043 2.462724 48 H 10.447381 10.229904 6.321822 9.306459 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466474192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1293 583. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000382 -0.000003109 -0.000001782 2 9 0.000000223 -0.000002405 -0.000000581 3 9 -0.000000096 0.000001236 -0.000000302 4 8 -0.000000161 0.000001348 0.000000560 5 7 -0.000000057 -0.000001196 0.000002890 6 7 0.000000012 -0.000000220 -0.000001350 7 7 -0.000000284 0.000000289 0.000003593 8 7 0.000000026 -0.000001182 0.000004827 9 7 -0.000000230 0.000002768 0.000000110 10 6 0.000000056 -0.000000094 0.000000090 11 6 0.000000073 -0.000000399 -0.000001652 12 6 0.000000068 -0.000001440 0.000001331 13 6 -0.000000109 0.000000342 -0.000000035 14 6 0.000000062 0.000001039 -0.000002849 15 6 0.000000347 -0.000001087 -0.000001689 16 6 0.000000173 -0.000000887 -0.000000302 17 6 -0.000000251 0.000001906 0.000000129 18 6 0.000000127 -0.000001168 -0.000001342 19 6 0.000000030 -0.000000629 -0.000000495 20 6 -0.000000186 0.000002249 0.000000125 21 6 -0.000000092 -0.000002048 0.000003471 22 6 0.000000381 -0.000002764 -0.000001493 23 6 -0.000000057 0.000000956 -0.000000216 24 6 0.000000153 -0.000000272 -0.000000990 25 6 -0.000000469 0.000000181 0.000004687 26 6 0.000000188 -0.000001144 -0.000001214 27 6 -0.000000165 0.000001313 -0.000000548 28 6 0.000000057 -0.000000362 -0.000000883 29 6 -0.000000217 0.000002092 -0.000000209 30 6 -0.000000018 0.000001288 -0.000000441 31 6 -0.000000174 0.000002064 -0.000000166 32 1 0.000000260 -0.000001415 -0.000002156 33 1 0.000000012 -0.000001362 0.000001546 34 1 0.000000182 -0.000002590 0.000000809 35 1 -0.000000013 0.000002004 -0.000002390 36 1 0.000000067 0.000001495 -0.000002864 37 1 0.000000208 0.000000695 -0.000004046 38 1 -0.000000209 0.000001577 0.000001724 39 1 -0.000000277 0.000002860 0.000000463 40 1 0.000000204 -0.000001617 -0.000000677 41 1 -0.000000339 0.000003439 0.000000309 42 1 0.000000106 -0.000003105 0.000002917 43 1 0.000000436 -0.000003661 -0.000001652 44 1 -0.000000457 0.000001026 0.000005773 45 1 0.000000325 -0.000002330 -0.000001775 46 1 -0.000000161 0.000001922 -0.000000298 47 1 0.000000195 -0.000000956 -0.000001165 48 1 -0.000000333 0.000003352 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005773 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000041 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 41 DE= 1.91D-11 DEPred=-1.33D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00119 0.00269 0.00337 0.00485 0.00568 Eigenvalues --- 0.00905 0.00962 0.01273 0.01393 0.01501 Eigenvalues --- 0.01586 0.01839 0.01931 0.02078 0.02099 Eigenvalues --- 0.02144 0.02153 0.02163 0.02185 0.02188 Eigenvalues --- 0.02200 0.02206 0.02209 0.02216 0.02237 Eigenvalues --- 0.02256 0.02273 0.02281 0.02305 0.02484 Eigenvalues --- 0.02491 0.02529 0.02614 0.02805 0.03911 Eigenvalues --- 0.04508 0.04885 0.05176 0.05421 0.05641 Eigenvalues --- 0.05651 0.05732 0.05872 0.06689 0.07036 Eigenvalues --- 0.07636 0.08240 0.08386 0.09260 0.12519 Eigenvalues --- 0.14317 0.14814 0.15842 0.15928 0.15978 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16080 0.16129 0.16299 0.17062 Eigenvalues --- 0.17561 0.19409 0.20519 0.21093 0.22061 Eigenvalues --- 0.22460 0.22752 0.23411 0.23943 0.24010 Eigenvalues --- 0.24317 0.24464 0.24863 0.24919 0.25000 Eigenvalues --- 0.25296 0.25507 0.25976 0.26721 0.27645 Eigenvalues --- 0.28277 0.29122 0.29436 0.30756 0.31487 Eigenvalues --- 0.32504 0.32834 0.33673 0.34044 0.34446 Eigenvalues --- 0.34555 0.34572 0.34660 0.34949 0.35106 Eigenvalues --- 0.35376 0.35476 0.35496 0.35545 0.35628 Eigenvalues --- 0.35641 0.35713 0.35913 0.36079 0.36289 Eigenvalues --- 0.37098 0.39596 0.40332 0.42149 0.42402 Eigenvalues --- 0.42955 0.43151 0.44517 0.45866 0.46296 Eigenvalues --- 0.46709 0.46772 0.47302 0.47496 0.47642 Eigenvalues --- 0.48040 0.48978 0.49658 0.50431 0.52551 Eigenvalues --- 0.52999 0.53228 0.54691 0.56859 0.60770 Eigenvalues --- 0.63346 0.65805 1.29041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.58103104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19390931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 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2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 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0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.560805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560154 2.611998 2 9 0 -3.552210 -0.911031 1.745662 3 9 0 -6.943078 -0.983041 -1.477799 4 8 0 -0.785011 0.298129 -1.230235 5 7 0 -2.192978 2.003643 0.779015 6 7 0 1.566529 -1.041456 0.239805 7 7 0 -1.985872 2.739942 -0.332043 8 7 0 -3.815926 3.469123 0.763783 9 7 0 8.688773 0.796597 -1.724851 10 6 0 -1.505401 -0.183547 -0.122295 11 6 0 -0.868998 -1.543433 0.285280 12 6 0 -1.379010 0.831670 1.039051 13 6 0 -2.976903 -0.398786 -0.489388 14 6 0 -0.780944 -2.493038 -0.912064 15 6 0 0.495677 -1.356669 0.897386 16 6 0 -3.934028 -0.757212 0.457710 17 6 0 -3.423584 -0.245657 -1.802505 18 6 0 2.664843 -0.936507 1.069393 19 6 0 -5.270650 -0.959322 0.161966 20 6 0 -4.756604 -0.439916 -2.153059 21 6 0 -3.293462 2.441141 1.410269 22 6 0 2.410083 -1.179620 2.391553 23 6 0 -5.655600 -0.793377 -1.159916 24 6 0 3.969119 -0.574430 0.483277 25 6 0 -2.982702 3.607693 -0.296092 26 6 0 5.153925 -0.668048 1.225164 27 6 0 4.027194 -0.127072 -0.842704 28 6 0 6.370072 -0.314301 0.662836 29 6 0 5.239210 0.227654 -1.415833 30 6 0 6.414212 0.136009 -0.662036 31 6 0 7.674192 0.501966 -1.251083 32 1 0 -1.523725 -1.975480 1.049583 33 1 0 -0.333115 1.138586 1.117533 34 1 0 -1.706385 0.406853 1.987934 35 1 0 -0.117200 -2.072669 -1.668208 36 1 0 -1.769030 -2.648662 -1.351136 37 1 0 -0.384587 -3.459321 -0.593076 38 1 0 -1.019292 1.235604 -1.346965 39 1 0 -2.698140 0.024340 -2.560905 40 1 0 -5.980149 -1.232955 0.932575 41 1 0 -5.100878 -0.322023 -3.173286 42 1 0 -3.660521 1.989049 2.321215 43 1 0 3.088544 -1.148535 3.231062 44 1 0 -3.105046 4.364415 -1.057472 45 1 0 5.132279 -1.031768 2.246774 46 1 0 3.108899 -0.059943 -1.414123 47 1 0 7.285547 -0.389823 1.238634 48 1 0 5.282083 0.576198 -2.441605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536153 4.239743 6.294796 0.000000 5 N 4.972939 3.358160 6.047887 2.988015 0.000000 6 N 2.561387 5.337238 8.681416 3.079814 4.867984 7 N 5.886521 4.483289 6.304542 2.865531 1.348880 8 N 7.040628 4.496597 5.884346 4.818481 2.186739 9 N 9.346853 12.837527 15.734767 9.499774 11.231153 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568451 2.873866 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954429 4.152850 6.369618 2.809245 5.007367 15 C 1.745486 4.159754 7.817683 2.984173 4.305180 16 C 5.219135 1.352134 3.584909 3.725481 3.279758 17 C 6.216642 3.612307 3.610541 2.754135 3.638404 18 C 2.535675 6.253777 9.939944 4.325981 5.685703 19 C 6.529113 2.337405 2.342309 4.862135 4.316477 20 C 7.368810 4.107621 2.351941 4.143653 4.597849 21 C 5.815137 3.378830 5.778032 4.225765 1.341996 22 C 1.715946 6.003187 10.123841 5.050715 5.824227 23 C 7.474327 3.588939 1.339634 4.991890 4.855154 24 C 3.982023 7.633957 11.094540 5.128278 6.686206 25 C 7.007676 4.991190 6.177042 4.081138 2.086264 26 C 4.701166 8.725064 12.399303 6.498727 7.830323 27 C 4.971841 8.047459 11.021928 4.846473 6.772035 28 C 6.076209 9.999014 13.500722 7.426574 8.871989 29 C 6.289649 9.411733 12.242457 6.027491 7.950403 30 C 6.757453 10.306448 13.428884 7.223431 8.924596 31 C 8.191466 11.705091 14.694258 8.461685 10.185155 32 H 2.791066 2.394228 6.061516 3.303417 4.044072 33 H 3.270001 3.867563 7.411386 2.534284 2.078943 34 H 3.209286 2.280917 6.431645 3.349234 2.061067 35 H 4.397430 4.980282 6.914922 2.501694 5.187877 36 H 4.821213 3.973569 5.437013 3.109097 5.134317 37 H 3.894857 4.690129 7.066010 3.832067 5.915816 38 H 5.159959 4.537407 6.326985 0.973331 2.547001 39 H 6.416324 4.488972 4.495267 2.346423 3.915085 40 H 6.945640 2.580627 2.607604 5.831931 4.984156 41 H 8.321791 5.190506 2.589462 4.773546 5.430035 42 H 5.669822 2.958625 5.834467 4.872430 2.128915 43 H 2.452485 6.808996 11.083059 6.082798 6.621422 44 H 7.964803 5.990646 6.595638 4.684772 3.126946 45 H 4.427669 8.699772 12.636813 6.990890 8.063958 46 H 4.900803 7.421521 10.094474 3.914661 6.097388 47 H 6.778662 10.862123 14.497748 8.467733 9.786847 48 H 7.115445 9.888872 12.361824 6.193090 8.263566 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042067 2.254249 0.000000 9 N 7.613453 10.939129 13.027017 0.000000 10 C 3.209967 2.970123 4.411990 10.365812 0.000000 11 C 2.487135 4.469429 5.834301 10.043274 1.555769 12 C 3.581005 2.426867 3.601457 10.440336 1.547696 13 C 4.646237 3.295226 4.151521 11.791662 1.531797 14 C 2.990740 5.401144 6.896879 10.057726 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080332 4.239049 12.903992 2.561977 17 C 5.450281 3.625338 4.532037 12.157364 2.550763 18 C 1.380407 6.091753 7.842407 6.862884 4.402046 19 C 6.838116 4.971757 4.699950 14.195380 3.854832 20 C 6.787464 4.593969 4.967236 13.508904 3.841881 21 C 6.092453 2.198801 1.321991 12.494297 3.526315 22 C 2.315317 6.488865 7.938743 7.763515 4.758426 23 C 7.360701 5.161068 5.025329 14.443275 4.321192 24 C 2.459639 6.863798 8.777011 5.388013 5.521764 25 C 6.526660 1.322102 1.355286 12.089952 4.072606 26 C 3.738953 8.063249 9.888745 4.831451 6.811535 27 C 2.839506 6.681131 8.776557 4.833391 5.579587 28 C 4.876651 8.952094 10.866418 3.508777 7.915593 29 C 4.223785 7.725801 9.861710 3.509797 6.879833 30 C 5.069494 8.800612 10.853494 2.596070 7.944414 31 C 6.473673 9.958414 12.036882 1.157859 9.274105 32 H 3.328334 4.935349 5.914353 10.939698 2.141181 33 H 3.021861 2.719782 4.205533 9.465229 2.158579 34 H 3.983155 3.302077 3.914870 11.045179 2.200462 35 H 2.745699 5.332776 7.092716 9.261807 2.808155 36 H 4.029908 5.488408 6.788959 11.017037 2.767010 37 H 3.216615 6.408051 7.849745 10.085614 3.494074 38 H 3.793325 2.056059 4.155121 9.725330 1.936520 39 H 5.212226 3.584640 4.916251 11.443651 2.722620 40 H 7.580828 5.773856 5.178986 15.045207 4.715652 41 H 7.524699 5.210716 5.614660 13.910563 4.717539 42 H 6.390485 3.226154 2.154151 13.049815 3.916051 43 H 3.357917 7.318856 8.664983 7.727042 5.768928 44 H 7.261542 2.101835 2.150317 12.339728 4.910944 45 H 4.091770 8.458378 10.125594 5.636078 7.098645 46 H 2.465310 5.913286 8.071604 5.653778 4.793315 47 H 5.842042 9.910685 11.762638 3.486958 8.898059 48 H 4.859229 7.871163 10.070615 3.488244 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413628 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864492 5.826598 20 C 4.719823 4.818158 2.436562 4.643410 6.142647 21 C 4.797964 2.528503 3.431340 6.004340 5.389247 22 C 3.914220 4.497975 6.158664 4.777197 2.434920 23 C 5.055961 5.075969 2.789396 5.168418 6.510606 24 C 4.938172 5.557740 7.015992 5.309532 3.584436 25 C 5.598200 3.472858 4.011144 6.515066 6.178058 26 C 6.158350 6.705448 8.313997 6.566658 4.720266 27 C 5.220261 5.804069 7.018264 5.359179 4.124492 28 C 7.352377 7.842388 9.418104 7.639649 5.970767 29 C 6.583368 7.084639 8.291877 6.625572 5.510187 30 C 7.534128 8.006994 9.407914 7.664508 6.299917 31 C 8.917969 9.344190 10.716219 8.976319 7.720203 32 H 1.095212 2.810897 2.639340 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184317 2.638496 34 H 2.721004 1.089966 2.898343 4.204259 3.024629 35 H 2.159029 4.166125 3.517015 1.090422 2.733230 36 H 2.170125 4.240025 2.695089 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446555 2.690522 3.761478 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905856 40 H 5.161323 5.044254 3.425975 5.658819 6.477103 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941262 2.861603 3.750811 6.231787 5.522237 43 H 4.949314 5.355852 7.154964 5.826329 3.494613 44 H 6.457984 4.455883 4.798669 7.242047 7.036865 45 H 6.334396 6.879526 8.581729 6.861470 4.839885 46 H 4.573005 5.191759 6.164976 4.615506 3.722030 47 H 8.290736 8.752510 10.406922 8.609140 6.866847 48 H 7.054398 7.519999 8.542399 6.965630 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398110 4.190195 6.857558 4.126824 4.810258 22 C 6.645745 7.245280 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744995 1.475048 9.253362 9.116282 25 C 4.530523 4.160765 7.376250 5.128562 4.793558 26 C 9.120736 9.105979 2.508359 10.482700 10.472967 27 C 8.091305 7.513280 2.483405 9.388924 8.886508 28 C 10.315655 10.099422 3.779041 11.669333 11.478152 29 C 9.414267 8.684327 3.762842 10.693713 10.045170 30 C 10.446902 9.911033 4.266838 11.764979 11.284591 31 C 11.800690 11.136590 5.705032 13.103473 12.499016 32 H 2.764788 3.838770 4.315548 3.982447 4.802747 33 H 4.122619 4.471437 3.646379 5.449181 5.723259 34 H 2.942622 4.212122 4.664330 4.231379 5.212359 35 H 4.562689 3.779971 4.065107 5.580961 4.942169 36 H 3.396576 2.952239 5.333823 4.171893 3.800953 37 H 4.583021 4.585396 4.292717 5.540189 5.537589 38 H 3.965332 2.860467 4.912199 5.016834 4.174285 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330076 4.696288 7.080690 3.993465 5.207725 43 H 7.560498 8.280084 2.212982 8.906810 9.541344 44 H 5.405002 4.680737 8.118802 5.875290 5.197071 45 H 9.245218 9.498285 2.735606 10.610023 10.839688 46 H 7.320708 6.546653 2.670843 8.573784 7.909270 47 H 11.252719 11.133499 4.656008 12.615135 12.510776 48 H 9.752985 8.767698 4.633069 10.977093 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758955 8.821415 0.000000 24 C 7.918211 2.537393 9.766434 0.000000 25 C 2.090236 7.695709 5.221111 8.150177 0.000000 26 C 9.003314 3.025036 11.070237 1.401045 9.316699 27 C 8.078590 3.766075 9.710875 1.400617 7.961526 28 C 10.076458 4.406671 12.172458 2.421670 10.187049 29 C 9.257044 4.947784 10.945541 2.421382 8.959817 30 C 10.190536 5.204646 12.115775 2.791944 10.024395 31 C 11.451316 6.618714 13.392893 4.230154 11.141227 32 H 4.771645 4.231917 4.832354 5.696926 5.925477 33 H 3.247460 3.810820 6.103122 4.673962 3.887819 34 H 2.644019 4.430024 5.190936 5.953004 4.134144 35 H 6.319821 4.864809 5.706910 4.855060 6.508481 36 H 5.987933 5.799206 4.310925 6.371330 6.459729 37 H 6.876801 4.681370 5.933982 5.332530 7.535323 38 H 3.771937 5.618758 5.064297 5.613399 3.253632 39 H 4.686743 7.215976 3.373129 7.353768 4.248620 40 H 4.576620 8.516305 2.162656 9.981154 5.824619 41 H 5.648965 9.387090 2.140922 9.782587 5.311082 42 H 1.081176 6.848186 4.882675 8.255959 3.151150 43 H 7.545267 1.079838 9.791163 2.941994 8.480716 44 H 3.134362 8.546856 5.754879 8.764126 1.080414 45 H 9.151718 2.730050 11.315507 2.161486 9.687295 46 H 7.431207 4.028051 8.798806 2.145880 7.197858 47 H 10.952591 5.071800 13.167733 3.406368 11.125307 48 H 9.584097 5.889881 11.097358 3.406282 9.060897 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148988 8.075959 7.527905 8.390403 33 H 5.777813 4.945373 6.873889 6.188582 7.049713 34 H 6.985778 6.416504 8.216150 7.736862 8.546333 35 H 6.174895 4.652184 7.114094 5.834922 6.967783 36 H 7.647709 6.341382 8.703465 7.575803 8.671488 37 H 6.463151 5.534438 7.556049 6.774792 7.691217 38 H 6.953297 5.251494 7.813079 6.339523 7.545543 39 H 8.744635 6.943001 9.630143 8.022097 9.308767 40 H 11.152234 10.223576 12.387277 11.555190 12.571278 41 H 11.163650 9.422915 12.095395 10.502771 11.794638 42 H 9.271244 8.578422 10.424416 9.811894 10.669293 43 H 2.918955 4.303489 4.249725 5.302159 5.278858 44 H 9.937138 8.431395 10.706433 9.320291 10.423630 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374521 3.334602 0.000000 34 H 9.924491 2.566978 1.782948 0.000000 35 H 8.216358 3.061722 4.256658 4.694775 0.000000 36 H 9.955446 2.505354 4.743356 4.526531 1.777876 37 H 9.003815 2.489527 4.906076 4.832811 1.774883 38 H 8.724912 4.038434 2.560078 3.504352 3.444073 39 H 10.465612 4.291171 4.512847 4.671384 3.443196 40 H 13.936260 4.519375 6.127594 4.697638 6.468644 41 H 12.945125 5.776033 6.578455 6.220292 5.492455 42 H 11.976998 4.679790 3.639199 2.536350 6.705832 43 H 6.621325 5.168724 4.626627 5.191911 5.927366 44 H 11.451986 6.865458 4.777051 5.185851 7.122940 45 H 4.587883 6.828341 5.988001 6.993136 6.630806 46 H 4.602632 5.585726 4.437704 5.914293 3.810951 47 H 2.673017 8.952839 7.771404 9.058201 8.129107 48 H 2.673021 8.063403 6.671896 8.275759 6.063571 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797241 0.000000 39 H 3.077616 4.621771 2.399863 0.000000 40 H 4.995306 6.212457 5.991677 4.955479 0.000000 41 H 4.453615 6.224430 4.735082 2.503623 4.296627 42 H 6.210658 6.993538 4.582502 5.349893 4.205984 43 H 6.844190 5.659187 6.596724 8.270926 9.355819 44 H 7.145237 8.296228 3.771423 4.611088 6.599776 45 H 7.949048 6.662850 7.476480 9.249032 11.191677 46 H 5.522646 4.943110 4.327229 5.919790 9.460113 47 H 9.684762 8.462147 8.848598 10.690278 13.295986 48 H 7.829880 7.198168 6.429648 8.000171 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132310 0.000000 43 H 10.429066 7.498142 0.000000 44 H 5.515679 4.167306 9.335132 0.000000 45 H 11.601650 9.297538 2.271412 10.387028 0.000000 46 H 8.400225 7.998511 4.771079 7.636443 4.294261 47 H 13.148885 11.253774 4.707468 11.655012 2.462723 48 H 10.447394 10.229896 6.321825 9.306468 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464067363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2828 2626. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2822 2631. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000506 -0.000003209 -0.000001854 2 9 0.000000280 -0.000002399 -0.000000589 3 9 -0.000000129 0.000001239 -0.000000318 4 8 -0.000000298 0.000001528 0.000000589 5 7 -0.000000131 -0.000001051 0.000002675 6 7 0.000000109 -0.000000311 -0.000001300 7 7 -0.000000270 0.000000144 0.000003926 8 7 -0.000000688 -0.000001494 0.000004627 9 7 -0.000000357 0.000002677 0.000000138 10 6 -0.000000137 0.000000119 0.000000044 11 6 0.000000233 -0.000000466 -0.000001665 12 6 -0.000000025 -0.000001319 0.000001173 13 6 0.000000003 0.000000299 0.000000058 14 6 0.000000086 0.000001055 -0.000002787 15 6 0.000000036 -0.000000956 -0.000001608 16 6 0.000000207 -0.000000823 -0.000000543 17 6 -0.000000076 0.000001920 0.000000365 18 6 0.000000375 -0.000001095 -0.000001168 19 6 0.000000092 -0.000000625 -0.000000454 20 6 -0.000000178 0.000002219 0.000000046 21 6 0.000000240 -0.000001889 0.000003458 22 6 0.000000264 -0.000002628 -0.000001735 23 6 -0.000000108 0.000000922 -0.000000090 24 6 0.000000076 -0.000000338 -0.000001040 25 6 0.000000121 0.000000137 0.000004863 26 6 0.000000075 -0.000001140 -0.000001367 27 6 -0.000000020 0.000001364 -0.000000342 28 6 0.000000133 -0.000000336 -0.000001045 29 6 -0.000000271 0.000002119 -0.000000256 30 6 -0.000000261 0.000001213 -0.000000315 31 6 0.000000085 0.000002182 -0.000000236 32 1 0.000000281 -0.000001462 -0.000002082 33 1 0.000000039 -0.000001431 0.000001527 34 1 0.000000194 -0.000002527 0.000000794 35 1 -0.000000048 0.000001969 -0.000002390 36 1 0.000000030 0.000001459 -0.000002925 37 1 0.000000200 0.000000636 -0.000004047 38 1 -0.000000229 0.000001465 0.000001751 39 1 -0.000000332 0.000002907 0.000000416 40 1 0.000000192 -0.000001614 -0.000000739 41 1 -0.000000343 0.000003443 0.000000279 42 1 0.000000082 -0.000003146 0.000002950 43 1 0.000000453 -0.000003720 -0.000001615 44 1 -0.000000510 0.000001049 0.000005746 45 1 0.000000327 -0.000002420 -0.000001638 46 1 -0.000000174 0.000001958 -0.000000326 47 1 0.000000163 -0.000000996 -0.000001185 48 1 -0.000000296 0.000003370 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005746 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000096 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 42 DE= 1.59D-11 DEPred=-6.56D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00179 0.00256 0.00329 0.00470 0.00570 Eigenvalues --- 0.00903 0.00966 0.01261 0.01402 0.01500 Eigenvalues --- 0.01588 0.01838 0.01934 0.02077 0.02100 Eigenvalues --- 0.02143 0.02153 0.02159 0.02185 0.02190 Eigenvalues --- 0.02199 0.02206 0.02209 0.02217 0.02237 Eigenvalues --- 0.02255 0.02273 0.02281 0.02305 0.02478 Eigenvalues --- 0.02491 0.02524 0.02634 0.02807 0.03937 Eigenvalues --- 0.04664 0.04884 0.05171 0.05366 0.05613 Eigenvalues --- 0.05644 0.05731 0.05885 0.06638 0.07025 Eigenvalues --- 0.07660 0.08229 0.08384 0.09254 0.12520 Eigenvalues --- 0.14173 0.14795 0.15815 0.15915 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16015 0.16078 0.16128 0.16279 0.17056 Eigenvalues --- 0.17594 0.19384 0.20500 0.21081 0.22049 Eigenvalues --- 0.22451 0.22733 0.23405 0.23934 0.23999 Eigenvalues --- 0.24329 0.24473 0.24854 0.24915 0.25005 Eigenvalues --- 0.25309 0.25502 0.25974 0.26723 0.27656 Eigenvalues --- 0.28214 0.29110 0.29433 0.30698 0.31510 Eigenvalues --- 0.32351 0.32768 0.33718 0.34042 0.34434 Eigenvalues --- 0.34560 0.34572 0.34662 0.34951 0.35112 Eigenvalues --- 0.35356 0.35474 0.35496 0.35541 0.35627 Eigenvalues --- 0.35638 0.35713 0.35913 0.36075 0.36303 Eigenvalues --- 0.37061 0.39617 0.40308 0.42157 0.42379 Eigenvalues --- 0.42908 0.43143 0.44433 0.45827 0.46298 Eigenvalues --- 0.46703 0.46791 0.47299 0.47511 0.47636 Eigenvalues --- 0.48010 0.48911 0.49659 0.50442 0.52501 Eigenvalues --- 0.52974 0.53204 0.54685 0.56855 0.60777 Eigenvalues --- 0.63197 0.65687 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.68459748D-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= 1.78827344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92802 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.500109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751461 -1.560125 2.612016 2 9 0 -3.552212 -0.911028 1.745666 3 9 0 -6.943066 -0.983053 -1.477810 4 8 0 -0.785006 0.298137 -1.230220 5 7 0 -2.192994 2.003652 0.779011 6 7 0 1.566534 -1.041443 0.239817 7 7 0 -1.985873 2.739954 -0.332042 8 7 0 -3.815983 3.469087 0.763723 9 7 0 8.688781 0.796565 -1.724871 10 6 0 -1.505400 -0.183537 -0.122281 11 6 0 -0.868993 -1.543419 0.285303 12 6 0 -1.379019 0.831687 1.039059 13 6 0 -2.976898 -0.398784 -0.489382 14 6 0 -0.780941 -2.493034 -0.912033 15 6 0 0.495683 -1.356648 0.897404 16 6 0 -3.934026 -0.757213 0.457712 17 6 0 -3.423574 -0.245656 -1.802501 18 6 0 2.664852 -0.936495 1.069400 19 6 0 -5.270645 -0.959328 0.161963 20 6 0 -4.756592 -0.439920 -2.153061 21 6 0 -3.293511 2.441121 1.410229 22 6 0 2.410097 -1.179599 2.391562 23 6 0 -5.655591 -0.793385 -1.159922 24 6 0 3.969127 -0.574428 0.483277 25 6 0 -2.982728 3.607678 -0.296125 26 6 0 5.153946 -0.668133 1.225133 27 6 0 4.027189 -0.126990 -0.842677 28 6 0 6.370093 -0.314394 0.662800 29 6 0 5.239204 0.227729 -1.415811 30 6 0 6.414220 0.135997 -0.662045 31 6 0 7.674200 0.501943 -1.251098 32 1 0 -1.523717 -1.975460 1.049611 33 1 0 -0.333127 1.138610 1.117544 34 1 0 -1.706397 0.406873 1.987944 35 1 0 -0.117202 -2.072670 -1.668184 36 1 0 -1.769028 -2.648665 -1.351100 37 1 0 -0.384579 -3.459312 -0.593038 38 1 0 -1.019287 1.235612 -1.346953 39 1 0 -2.698129 0.024344 -2.560897 40 1 0 -5.980147 -1.232963 0.932569 41 1 0 -5.100862 -0.322029 -3.173288 42 1 0 -3.660586 1.989022 2.321165 43 1 0 3.088561 -1.148509 3.231067 44 1 0 -3.105069 4.364394 -1.057510 45 1 0 5.132308 -1.031921 2.246719 46 1 0 3.108884 -0.059796 -1.414074 47 1 0 7.285578 -0.389984 1.238573 48 1 0 5.282067 0.576334 -2.441563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437735 0.000000 3 F 8.733009 4.679090 0.000000 4 O 4.536149 4.239742 6.294796 0.000000 5 N 4.972950 3.358163 6.047879 2.988013 0.000000 6 N 2.561387 5.337243 8.681414 3.079810 4.867996 7 N 5.886523 4.483298 6.304548 2.865532 1.348881 8 N 7.040647 4.496575 5.884273 4.818460 2.186739 9 N 9.346851 12.837539 15.734762 9.499777 11.231185 10 C 3.803262 2.864946 5.660822 1.406594 2.463515 11 C 2.835444 3.119655 6.349563 2.386460 3.818172 12 C 3.568459 2.873868 6.370756 2.405651 1.450408 13 C 4.986787 2.364069 4.129026 2.416387 2.827547 14 C 3.954427 4.152837 6.369610 2.809252 5.007365 15 C 1.745486 4.159758 7.817685 2.984169 4.305185 16 C 5.219146 1.352134 3.584909 3.725481 3.279756 17 C 6.216647 3.612306 3.610541 2.754134 3.638395 18 C 2.535674 6.253788 9.939946 4.325978 5.685723 19 C 6.529126 2.337405 2.342309 4.862135 4.316473 20 C 7.368817 4.107621 2.351941 4.143653 4.597839 21 C 5.815158 3.378808 5.777975 4.225748 1.341996 22 C 1.715946 6.003203 10.123850 5.050713 5.824247 23 C 7.474337 3.588939 1.339634 4.991889 4.855147 24 C 3.982022 7.633968 11.094539 5.128277 6.686231 25 C 7.007684 4.991185 6.177011 4.081124 2.086264 26 C 4.701166 8.725087 12.399305 6.498737 7.830388 27 C 4.971838 8.047457 11.021921 4.846457 6.772015 28 C 6.076208 9.999035 13.500723 7.426585 8.872051 29 C 6.289646 9.411733 12.242449 6.027480 7.950391 30 C 6.757450 10.306459 13.428881 7.223432 8.924623 31 C 8.191464 11.705102 14.694254 8.461687 10.185185 32 H 2.791066 2.394223 6.061524 3.303418 4.044068 33 H 3.270008 3.867565 7.411384 2.534282 2.078943 34 H 3.209301 2.280920 6.431645 3.349234 2.061067 35 H 4.397430 4.980270 6.914907 2.501700 5.187878 36 H 4.821211 3.973549 5.437002 3.109108 5.134314 37 H 3.894852 4.690116 7.066006 3.832071 5.915815 38 H 5.159955 4.537408 6.326987 0.973331 2.546998 39 H 6.416326 4.488972 4.495267 2.346423 3.915075 40 H 6.945656 2.580628 2.607603 5.831931 4.984154 41 H 8.321798 5.190506 2.589463 4.773545 5.430024 42 H 5.669850 2.958586 5.834391 4.872411 2.128915 43 H 2.452486 6.809015 11.083070 6.082795 6.621444 44 H 7.964808 5.990643 6.595609 4.684758 3.126946 45 H 4.427670 8.699802 12.636818 6.990906 8.064051 46 H 4.900798 7.421506 10.094462 3.914626 6.097323 47 H 6.778662 10.862151 14.497751 8.467750 9.786931 48 H 7.115442 9.888864 12.361812 6.193071 8.263527 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613453 10.939149 13.027072 0.000000 10 C 3.209969 2.970126 4.411967 10.365820 0.000000 11 C 2.487135 4.469431 5.834282 10.043274 1.555769 12 C 3.581018 2.426865 3.601456 10.440361 1.547696 13 C 4.646237 3.295232 4.151476 11.791664 1.531796 14 C 2.990738 5.401149 6.896849 10.057723 2.546041 15 C 1.295569 4.944877 6.472716 8.867892 2.533827 16 C 5.512208 4.080341 4.239007 12.903998 2.561976 17 C 5.450277 3.625341 4.531975 12.157360 2.550762 18 C 1.380407 6.091761 7.842436 6.862883 4.402050 19 C 6.838116 4.971766 4.699895 14.195383 3.854831 20 C 6.787461 4.593973 4.967163 13.508897 3.841881 21 C 6.092467 2.198801 1.321991 12.494348 3.526295 22 C 2.315317 6.488873 7.938779 7.763512 4.758431 23 C 7.360699 5.161075 5.025259 14.443272 4.321192 24 C 2.459640 6.863811 8.777050 5.388012 5.521770 25 C 6.526664 1.322102 1.355286 12.089988 4.072594 26 C 3.738947 8.063304 9.888838 4.831451 6.811552 27 C 2.839513 6.681095 8.776539 4.833390 5.579579 28 C 4.876647 8.952146 10.866511 3.508777 7.915609 29 C 4.223790 7.725773 9.861703 3.509797 6.879829 30 C 5.069494 8.800628 10.853541 2.596070 7.944421 31 C 6.473673 9.958432 12.036933 1.157859 9.274113 32 H 3.328334 4.935350 5.914330 10.939698 2.141181 33 H 3.021879 2.719774 4.205543 9.465260 2.158579 34 H 3.983171 3.302077 3.914872 11.045206 2.200463 35 H 2.745699 5.332781 7.092688 9.261806 2.808155 36 H 4.029907 5.488416 6.788917 11.017036 2.767012 37 H 3.216610 6.408055 7.849716 10.085604 3.494075 38 H 3.793322 2.056059 4.155102 9.725336 1.936520 39 H 5.212221 3.584639 4.916193 11.443644 2.722621 40 H 7.580831 5.773867 5.178937 15.045213 4.715652 41 H 7.524694 5.210717 5.614582 13.910551 4.717539 42 H 6.390502 3.226154 2.154151 13.049874 3.916027 43 H 3.357917 7.318864 8.665028 7.727036 5.768934 44 H 7.261543 2.101834 2.150317 12.339760 4.910933 45 H 4.091759 8.458461 10.125723 5.636079 7.098668 46 H 2.465325 5.913200 8.071530 5.653778 4.793292 47 H 5.842035 9.910760 11.762763 3.486958 8.898081 48 H 4.859237 7.871105 10.070571 3.488244 7.212918 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063779 0.000000 15 C 1.507279 2.885027 3.859986 2.489016 0.000000 16 C 3.168955 3.064413 1.393396 3.851133 4.491656 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670316 4.413647 5.877777 4.268767 2.216169 19 C 4.441950 4.372847 2.449436 4.864480 5.826601 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797948 2.528502 3.431300 6.004314 5.389251 22 C 3.914220 4.497992 6.158670 4.777193 2.434920 23 C 5.055961 5.075967 2.789396 5.168410 6.510608 24 C 4.938172 5.557762 7.015994 5.309527 3.584436 25 C 5.598190 3.472855 4.011124 6.515051 6.178057 26 C 6.158343 6.705499 8.314008 6.566629 4.720262 27 C 5.220268 5.804057 7.018256 5.359205 4.124497 28 C 7.352371 7.842436 9.418114 7.639624 5.970764 29 C 6.583375 7.084634 8.291871 6.625593 5.510191 30 C 7.534128 8.007016 9.407916 7.664504 6.299916 31 C 8.917969 9.344214 10.716222 8.976317 7.720203 32 H 1.095212 2.810894 2.639345 2.160473 2.117563 33 H 2.858856 1.092818 3.454752 4.184323 2.638504 34 H 2.721006 1.089966 2.898344 4.204260 3.024639 35 H 2.159029 4.166130 3.517006 1.090422 2.733232 36 H 2.170126 4.240026 2.695084 1.092390 3.442963 37 H 2.162588 4.697374 4.012193 1.092042 2.723504 38 H 3.226431 2.446553 2.690524 3.761484 3.748611 39 H 3.728870 3.918104 2.132587 3.568130 4.905855 40 H 5.161321 5.044254 3.425975 5.658806 6.477107 41 H 5.600211 5.738210 3.423517 5.337439 6.997306 42 H 4.941241 2.861602 3.750762 6.231753 5.522243 43 H 4.949315 5.355870 7.154972 5.826326 3.494614 44 H 6.457974 4.455880 4.798651 7.242033 7.036862 45 H 6.334382 6.879597 8.581744 6.861419 4.839875 46 H 4.573021 5.191712 6.164958 4.615563 3.722039 47 H 8.290727 8.752573 10.406936 8.609103 6.866842 48 H 7.054409 7.519974 8.542387 6.965669 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398071 4.190145 6.857590 4.126776 4.810201 22 C 6.645757 7.245283 1.368252 8.000840 8.518342 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744992 1.475048 9.253366 9.116279 25 C 4.530509 4.160732 7.376267 5.128543 4.793522 26 C 9.120751 9.105981 2.508358 10.482711 10.472967 27 C 8.091300 7.513269 2.483404 9.388919 8.886498 28 C 10.315668 10.099423 3.779040 11.669343 11.478151 29 C 9.414263 8.684316 3.762842 10.693709 10.045160 30 C 10.446907 9.911028 4.266837 11.764982 11.284584 31 C 11.800696 11.136586 5.705031 13.103476 12.499010 32 H 2.764790 3.838778 4.315547 3.982451 4.802756 33 H 4.122620 4.471433 3.646403 5.449180 5.723256 34 H 2.942625 4.212121 4.664352 4.231381 5.212358 35 H 4.562676 3.779963 4.065105 5.580945 4.942157 36 H 3.396559 2.952243 5.333820 4.171876 3.800952 37 H 4.583011 4.585398 4.292707 5.540180 5.537590 38 H 3.965334 2.860468 4.912198 5.016836 4.174287 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330020 4.696230 7.080729 3.993396 5.207656 43 H 7.560512 8.280088 2.212981 8.906825 9.541350 44 H 5.404990 4.680706 8.118815 5.875274 5.197037 45 H 9.245238 9.498290 2.735604 10.610038 10.839690 46 H 7.320694 6.546635 2.670843 8.573772 7.909255 47 H 11.252739 11.133504 4.656008 12.615149 12.510777 48 H 9.752975 8.767683 4.633069 10.977083 10.094092 21 22 23 24 25 21 C 0.000000 22 C 6.826695 0.000000 23 C 4.758900 8.821424 0.000000 24 C 7.918250 2.537392 9.766434 0.000000 25 C 2.090235 7.695729 5.221082 8.150200 0.000000 26 C 9.003402 3.025039 11.070242 1.401045 9.316772 27 C 8.078578 3.766069 9.710867 1.400616 7.961495 28 C 10.076544 4.406673 12.172461 2.421670 10.187121 29 C 9.257042 4.947779 10.945534 2.421381 8.959795 30 C 10.190581 5.204643 12.115773 2.791943 10.024425 31 C 11.451365 6.618711 13.392891 4.230154 11.141260 32 H 4.771625 4.231917 4.832361 5.696925 5.925466 33 H 3.247471 3.810839 6.103120 4.673990 3.887819 34 H 2.644021 4.430048 5.190936 5.953028 4.134143 35 H 6.319800 4.864808 5.706895 4.855059 6.508467 36 H 5.987897 5.799203 4.310915 6.371328 6.459711 37 H 6.876778 4.681361 5.933977 5.332520 7.535309 38 H 3.771923 5.618756 5.064299 5.613400 3.253619 39 H 4.686698 7.215975 3.373129 7.353762 4.248585 40 H 4.576578 8.516320 2.162656 9.981162 5.824604 41 H 5.648907 9.387092 2.140922 9.782580 5.311041 42 H 1.081176 6.848234 4.882602 8.256005 3.151150 43 H 7.545312 1.079838 9.791174 2.941991 8.480740 44 H 3.134362 8.546872 5.754853 8.764145 1.080414 45 H 9.151839 2.730059 11.315514 2.161485 9.687401 46 H 7.431146 4.028042 8.798793 2.145881 7.197771 47 H 10.952705 5.071804 13.167740 3.406368 11.125409 48 H 9.584063 5.889874 11.097347 3.406282 9.060838 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806695 6.148996 8.075952 7.527911 8.390402 33 H 5.777877 4.945358 6.873949 6.188576 7.049742 34 H 6.985830 6.416497 8.216198 7.736861 8.546358 35 H 6.174869 4.652215 7.114071 5.834947 6.967782 36 H 7.647682 6.341408 8.703442 7.575826 8.671486 37 H 6.463102 5.534472 7.556007 6.774819 7.691208 38 H 6.953321 5.251466 7.813101 6.339501 7.545546 39 H 8.744634 6.942988 9.630140 8.022084 9.308759 40 H 11.152249 10.223573 12.387291 11.555187 12.571284 41 H 11.163646 9.422903 12.095389 10.502758 11.794628 42 H 9.271339 8.578420 10.424510 9.811901 10.669346 43 H 2.918963 4.303477 4.249728 5.302148 5.278852 44 H 9.937208 8.431358 10.706503 9.320261 10.423655 45 H 1.084642 3.403609 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374551 3.334599 0.000000 34 H 9.924517 2.566974 1.782948 0.000000 35 H 8.216358 3.061722 4.256668 4.694779 0.000000 36 H 9.955445 2.505353 4.743360 4.526528 1.777876 37 H 9.003806 2.489527 4.906081 4.832811 1.774883 38 H 8.724917 4.038435 2.560072 3.504350 3.444079 39 H 10.465605 4.291180 4.512843 4.671383 3.443194 40 H 13.936266 4.519377 6.127594 4.697640 6.468628 41 H 12.945114 5.776043 6.578450 6.220291 5.492445 42 H 11.977055 4.679762 3.639215 2.536352 6.705805 43 H 6.621320 5.168724 4.626645 5.191935 5.927365 44 H 11.452015 6.865448 4.777049 5.185850 7.122925 45 H 4.587884 6.828323 5.988090 6.993210 6.630760 46 H 4.602633 5.585741 4.437646 5.914257 3.811018 47 H 2.673017 8.952828 7.771482 9.058265 8.129072 48 H 2.673021 8.063414 6.671867 8.275741 6.063616 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955975 4.797245 0.000000 39 H 3.077632 4.621779 2.399863 0.000000 40 H 4.995286 6.212446 5.991680 4.955479 0.000000 41 H 4.453620 6.224433 4.735082 2.503623 4.296627 42 H 6.210609 6.993507 4.582486 5.349843 4.205919 43 H 6.844187 5.659178 6.596720 8.270926 9.355838 44 H 7.145222 8.296215 3.771411 4.611052 6.599765 45 H 7.949000 6.662769 7.476517 9.249033 11.191697 46 H 5.522701 4.943187 4.327167 5.919770 9.460102 47 H 9.684727 8.462085 8.848632 10.690278 13.296004 48 H 7.829921 7.198220 6.429610 8.000154 11.895201 41 42 43 44 45 41 H 0.000000 42 H 6.132240 0.000000 43 H 10.429070 7.498200 0.000000 44 H 5.515638 4.167305 9.335151 0.000000 45 H 11.601646 9.297667 2.271439 10.387133 0.000000 46 H 8.400210 7.998461 4.771063 7.636348 4.294261 47 H 13.148880 11.253896 4.707478 11.655113 2.462725 48 H 10.447378 10.229873 6.321810 9.306399 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893486 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471054007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000338 -0.000003258 -0.000001622 2 9 0.000000236 -0.000002435 -0.000000454 3 9 -0.000000023 0.000001249 -0.000000302 4 8 -0.000000172 0.000001286 0.000000582 5 7 -0.000000168 -0.000001388 0.000002810 6 7 -0.000000186 -0.000000282 -0.000001184 7 7 -0.000000481 0.000000236 0.000003601 8 7 0.000000112 -0.000001248 0.000004821 9 7 -0.000000292 0.000002784 0.000000151 10 6 0.000000185 0.000000009 0.000000019 11 6 0.000000084 -0.000000362 -0.000001615 12 6 0.000000202 -0.000001404 0.000001346 13 6 -0.000000137 0.000000308 0.000000074 14 6 0.000000075 0.000001020 -0.000002842 15 6 0.000000553 -0.000000950 -0.000002009 16 6 0.000000213 -0.000000831 -0.000000420 17 6 -0.000000378 0.000001901 -0.000000022 18 6 0.000000207 -0.000001185 -0.000001385 19 6 -0.000000079 -0.000000637 -0.000000608 20 6 -0.000000055 0.000002266 0.000000119 21 6 -0.000000035 -0.000001859 0.000003540 22 6 0.000000331 -0.000002712 -0.000001534 23 6 -0.000000151 0.000000926 -0.000000108 24 6 0.000000115 -0.000000290 -0.000000991 25 6 -0.000000381 0.000000323 0.000004662 26 6 0.000000214 -0.000001098 -0.000001247 27 6 -0.000000128 0.000001317 -0.000000634 28 6 0.000000017 -0.000000342 -0.000000920 29 6 -0.000000233 0.000002045 -0.000000139 30 6 -0.000000017 0.000001317 -0.000000430 31 6 -0.000000142 0.000002017 -0.000000201 32 1 0.000000239 -0.000001417 -0.000002124 33 1 0.000000010 -0.000001377 0.000001595 34 1 0.000000145 -0.000002617 0.000000793 35 1 -0.000000008 0.000002007 -0.000002383 36 1 0.000000072 0.000001486 -0.000002860 37 1 0.000000213 0.000000689 -0.000004065 38 1 -0.000000246 0.000001579 0.000001727 39 1 -0.000000259 0.000002879 0.000000489 40 1 0.000000226 -0.000001618 -0.000000659 41 1 -0.000000343 0.000003437 0.000000315 42 1 0.000000085 -0.000003146 0.000002905 43 1 0.000000466 -0.000003651 -0.000001610 44 1 -0.000000475 0.000001040 0.000005790 45 1 0.000000330 -0.000002309 -0.000001727 46 1 -0.000000147 0.000001891 -0.000000292 47 1 0.000000192 -0.000000934 -0.000001147 48 1 -0.000000324 0.000003339 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005790 RMS 0.000001584 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 0.000000086 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= 3.82D-11 DEPred=-5.50D-11 R=-6.95D-01 Trust test=-6.95D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00068 0.00270 0.00438 0.00496 0.00578 Eigenvalues --- 0.00899 0.00971 0.01296 0.01435 0.01501 Eigenvalues --- 0.01589 0.01834 0.01938 0.02080 0.02100 Eigenvalues --- 0.02143 0.02153 0.02160 0.02183 0.02188 Eigenvalues --- 0.02199 0.02206 0.02209 0.02217 0.02237 Eigenvalues --- 0.02252 0.02273 0.02281 0.02309 0.02467 Eigenvalues --- 0.02499 0.02571 0.02670 0.02803 0.03978 Eigenvalues --- 0.04789 0.04887 0.05228 0.05478 0.05646 Eigenvalues --- 0.05651 0.05732 0.05914 0.06698 0.07082 Eigenvalues --- 0.07737 0.08236 0.08387 0.09258 0.12530 Eigenvalues --- 0.14316 0.14899 0.15893 0.15909 0.15974 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16019 0.16075 0.16182 0.16310 0.17070 Eigenvalues --- 0.17577 0.19476 0.20601 0.21144 0.22057 Eigenvalues --- 0.22458 0.22751 0.23415 0.23925 0.24001 Eigenvalues --- 0.24356 0.24436 0.24904 0.24926 0.25005 Eigenvalues --- 0.25315 0.25499 0.25983 0.26763 0.27686 Eigenvalues --- 0.28297 0.29174 0.29460 0.30761 0.31483 Eigenvalues --- 0.32766 0.33108 0.33609 0.34031 0.34452 Eigenvalues --- 0.34560 0.34571 0.34649 0.34954 0.35067 Eigenvalues --- 0.35334 0.35476 0.35502 0.35554 0.35630 Eigenvalues --- 0.35667 0.35717 0.35913 0.36070 0.36291 Eigenvalues --- 0.37112 0.39523 0.40410 0.42124 0.42346 Eigenvalues --- 0.42948 0.43164 0.44568 0.45779 0.46302 Eigenvalues --- 0.46706 0.46795 0.47292 0.47509 0.47649 Eigenvalues --- 0.48049 0.49100 0.49670 0.50484 0.52648 Eigenvalues --- 0.53205 0.53385 0.54725 0.56899 0.60675 Eigenvalues --- 0.63201 0.66226 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.23561543D-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: 0.55838 0.44162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 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0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 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2.13934 -0.00000 0.00000 -0.00000 0.00000 2.13934 A56 2.21806 0.00000 -0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 -0.00000 0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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 0.000023 0.000004 NO Predicted change in Energy=-2.990290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560134 2.612009 2 9 0 -3.552214 -0.911032 1.745663 3 9 0 -6.943069 -0.983052 -1.477812 4 8 0 -0.785009 0.298136 -1.230224 5 7 0 -2.192990 2.003648 0.779015 6 7 0 1.566533 -1.041449 0.239812 7 7 0 -1.985874 2.739950 -0.332038 8 7 0 -3.815959 3.469105 0.763754 9 7 0 8.688779 0.796572 -1.724866 10 6 0 -1.505401 -0.183540 -0.122286 11 6 0 -0.868994 -1.543424 0.285293 12 6 0 -1.379018 0.831679 1.039058 13 6 0 -2.976900 -0.398785 -0.489385 14 6 0 -0.780941 -2.493034 -0.912046 15 6 0 0.495681 -1.356655 0.897396 16 6 0 -3.934028 -0.757215 0.457709 17 6 0 -3.423577 -0.245656 -1.802503 18 6 0 2.664848 -0.936498 1.069397 19 6 0 -5.270648 -0.959329 0.161960 20 6 0 -4.756595 -0.439919 -2.153063 21 6 0 -3.293492 2.441130 1.410250 22 6 0 2.410091 -1.179603 2.391559 23 6 0 -5.655594 -0.793385 -1.159924 24 6 0 3.969124 -0.574429 0.483276 25 6 0 -2.982716 3.607688 -0.296105 26 6 0 5.153937 -0.668092 1.225147 27 6 0 4.027192 -0.127031 -0.842691 28 6 0 6.370084 -0.314351 0.662815 29 6 0 5.239208 0.227690 -1.415824 30 6 0 6.414217 0.135999 -0.662044 31 6 0 7.674198 0.501947 -1.251095 32 1 0 -1.523719 -1.975468 1.049599 33 1 0 -0.333126 1.138600 1.117544 34 1 0 -1.706397 0.406863 1.987941 35 1 0 -0.117202 -2.072667 -1.668195 36 1 0 -1.769028 -2.648664 -1.351114 37 1 0 -0.384579 -3.459314 -0.593055 38 1 0 -1.019290 1.235611 -1.346955 39 1 0 -2.698132 0.024345 -2.560900 40 1 0 -5.980149 -1.232965 0.932566 41 1 0 -5.100866 -0.322026 -3.173290 42 1 0 -3.660561 1.989033 2.321189 43 1 0 3.088553 -1.148513 3.231065 44 1 0 -3.105058 4.364408 -1.057486 45 1 0 5.132295 -1.031847 2.246745 46 1 0 3.108892 -0.059867 -1.414098 47 1 0 7.285565 -0.389909 1.238599 48 1 0 5.282075 0.576264 -2.441586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733005 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972944 3.358163 6.047883 2.988013 0.000000 6 N 2.561387 5.337243 8.681415 3.079812 4.867994 7 N 5.886520 4.483295 6.304547 2.865531 1.348880 8 N 7.040637 4.496589 5.884313 4.818470 2.186739 9 N 9.346852 12.837538 15.734763 9.499777 11.231177 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568454 2.873867 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827549 14 C 3.954429 4.152842 6.369612 2.809250 5.007366 15 C 1.745486 4.159758 7.817685 2.984170 4.305183 16 C 5.219143 1.352134 3.584909 3.725481 3.279758 17 C 6.216645 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253787 9.939946 4.325979 5.685717 19 C 6.529122 2.337405 2.342309 4.862135 4.316475 20 C 7.368814 4.107621 2.351941 4.143652 4.597844 21 C 5.815148 3.378821 5.778005 4.225756 1.341996 22 C 1.715946 6.003198 10.123846 5.050712 5.824237 23 C 7.474334 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633966 11.094539 5.128278 6.686224 25 C 7.007678 4.991190 6.177031 4.081131 2.086264 26 C 4.701166 8.725080 12.399304 6.498732 7.830362 27 C 4.971839 8.047461 11.021923 4.846465 6.772030 28 C 6.076209 9.999029 13.500722 7.426580 8.872027 29 C 6.289648 9.411736 12.242451 6.027486 7.950403 30 C 6.757452 10.306458 13.428881 7.223432 8.924617 31 C 8.191465 11.705101 14.694255 8.461687 10.185178 32 H 2.791066 2.394226 6.061522 3.303418 4.044070 33 H 3.270001 3.867564 7.411385 2.534284 2.078944 34 H 3.209296 2.280918 6.431644 3.349234 2.061067 35 H 4.397432 4.980274 6.914909 2.501698 5.187877 36 H 4.821212 3.973556 5.437005 3.109107 5.134316 37 H 3.894855 4.690123 7.066008 3.832070 5.915816 38 H 5.159954 4.537408 6.326986 0.973331 2.546998 39 H 6.416324 4.488973 4.495267 2.346422 3.915079 40 H 6.945651 2.580627 2.607603 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430029 42 H 5.669838 2.958606 5.834429 4.872420 2.128915 43 H 2.452486 6.809009 11.083066 6.082794 6.621433 44 H 7.964803 5.990648 6.595629 4.684765 3.126946 45 H 4.427669 8.699792 12.636816 6.990898 8.064010 46 H 4.900800 7.421516 10.094466 3.914644 6.097359 47 H 6.778662 10.862142 14.497749 8.467742 9.786896 48 H 7.115443 9.888871 12.361816 6.193082 8.263553 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042076 2.254249 0.000000 9 N 7.613453 10.939145 13.027054 0.000000 10 C 3.209969 2.970125 4.411979 10.365818 0.000000 11 C 2.487135 4.469431 5.834293 10.043274 1.555770 12 C 3.581016 2.426866 3.601456 10.440356 1.547696 13 C 4.646238 3.295231 4.151500 11.791664 1.531796 14 C 2.990738 5.401147 6.896865 10.057723 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512208 4.080339 4.239031 12.903997 2.561977 17 C 5.450278 3.625341 4.532007 12.157361 2.550762 18 C 1.380407 6.091758 7.842424 6.862884 4.402049 19 C 6.838117 4.971764 4.699926 14.195382 3.854831 20 C 6.787462 4.593973 4.967201 13.508898 3.841881 21 C 6.092465 2.198801 1.321991 12.494332 3.526305 22 C 2.315317 6.488867 7.938761 7.763514 4.758428 23 C 7.360700 5.161074 5.025297 14.443273 4.321192 24 C 2.459639 6.863807 8.777035 5.388012 5.521768 25 C 6.526664 1.322102 1.355286 12.089976 4.072601 26 C 3.738950 8.063280 9.888797 4.831451 6.811545 27 C 2.839510 6.681116 8.776553 4.833391 5.579585 28 C 4.876649 8.952124 10.866471 3.508777 7.915602 29 C 4.223788 7.725791 9.861713 3.509797 6.879833 30 C 5.069494 8.800625 10.853525 2.596070 7.944419 31 C 6.473673 9.958429 12.036916 1.157859 9.274111 32 H 3.328334 4.935350 5.914343 10.939698 2.141181 33 H 3.021875 2.719778 4.205538 9.465254 2.158579 34 H 3.983169 3.302077 3.914871 11.045202 2.200462 35 H 2.745699 5.332779 7.092701 9.261806 2.808155 36 H 4.029907 5.488415 6.788939 11.017035 2.767012 37 H 3.216609 6.408053 7.849732 10.085603 3.494075 38 H 3.793325 2.056058 4.155111 9.725336 1.936520 39 H 5.212223 3.584640 4.916222 11.443645 2.722620 40 H 7.580830 5.773864 5.178965 15.045212 4.715652 41 H 7.524695 5.210718 5.614622 13.910553 4.717539 42 H 6.390498 3.226154 2.154151 13.049855 3.916039 43 H 3.357917 7.318857 8.665005 7.727039 5.768930 44 H 7.261544 2.101835 2.150317 12.339750 4.910940 45 H 4.091764 8.458422 10.125664 5.636079 7.098658 46 H 2.465318 5.913245 8.071570 5.653778 4.793305 47 H 5.842038 9.910727 11.762708 3.486958 8.898072 48 H 4.859233 7.871139 10.070599 3.488244 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851137 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413641 5.877777 4.268769 2.216169 19 C 4.441951 4.372847 2.449436 4.864484 5.826601 20 C 4.719825 4.818156 2.436562 4.643407 6.142647 21 C 4.797957 2.528503 3.431321 6.004327 5.389251 22 C 3.914220 4.497984 6.158667 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168412 6.510608 24 C 4.938171 5.557756 7.015993 5.309528 3.584436 25 C 5.598196 3.472857 4.011137 6.515060 6.178058 26 C 6.158346 6.705479 8.314003 6.566642 4.720264 27 C 5.220264 5.804069 7.018260 5.359191 4.124494 28 C 7.352374 7.842418 9.418110 7.639634 5.970765 29 C 6.583371 7.084643 8.291874 6.625581 5.510189 30 C 7.534128 8.007012 9.407916 7.664504 6.299916 31 C 8.917969 9.344209 10.716221 8.976316 7.720203 32 H 1.095212 2.810894 2.639344 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184321 2.638500 34 H 2.721005 1.089966 2.898343 4.204259 3.024637 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226432 2.446554 2.690523 3.761483 3.748612 39 H 3.728868 3.918105 2.132587 3.568128 4.905855 40 H 5.161322 5.044254 3.425975 5.658810 6.477106 41 H 5.600210 5.738211 3.423518 5.337438 6.997305 42 H 4.941252 2.861602 3.750786 6.231769 5.522243 43 H 4.949314 5.355861 7.154968 5.826328 3.494614 44 H 6.457980 4.455882 4.798663 7.242042 7.036863 45 H 6.334389 6.879567 8.581737 6.861442 4.839880 46 H 4.573013 5.191740 6.164967 4.615534 3.722034 47 H 8.290731 8.752548 10.406930 8.609119 6.866844 48 H 7.054404 7.519993 8.542393 6.965648 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398092 4.190170 6.857578 4.126802 4.810230 22 C 6.645753 7.245281 1.368252 8.000836 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744992 1.475048 9.253365 9.116279 25 C 4.530519 4.160751 7.376260 5.128557 4.793544 26 C 9.120746 9.105979 2.508358 10.482707 10.472966 27 C 8.091304 7.513273 2.483405 9.388923 8.886500 28 C 10.315664 10.099421 3.779040 11.669339 11.478150 29 C 9.414266 8.684320 3.762842 10.693712 10.045163 30 C 10.446906 9.911029 4.266837 11.764982 11.284585 31 C 11.800695 11.136587 5.705032 13.103476 12.499011 32 H 2.764790 3.838776 4.315548 3.982451 4.802754 33 H 4.122620 4.471435 3.646395 5.449181 5.723258 34 H 2.942622 4.212120 4.664347 4.231379 5.212357 35 H 4.562679 3.779963 4.065107 5.580949 4.942158 36 H 3.396564 2.952243 5.333821 4.171881 3.800952 37 H 4.583016 4.585398 4.292709 5.540184 5.537589 38 H 3.965333 2.860467 4.912198 5.016835 4.174286 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330048 4.696258 7.080715 3.993430 5.207690 43 H 7.560507 8.280085 2.212981 8.906820 9.541347 44 H 5.405000 4.680725 8.118808 5.875287 5.197059 45 H 9.245230 9.498287 2.735604 10.610033 10.839688 46 H 7.320702 6.546642 2.670843 8.573778 7.909260 47 H 11.252731 11.133500 4.656008 12.615144 12.510775 48 H 9.752981 8.767689 4.633069 10.977088 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826678 0.000000 23 C 4.758929 8.821421 0.000000 24 C 7.918236 2.537393 9.766434 0.000000 25 C 2.090236 7.695717 5.221101 8.150191 0.000000 26 C 9.003365 3.025038 11.070240 1.401045 9.316739 27 C 8.078589 3.766072 9.710870 1.400616 7.961513 28 C 10.076509 4.406672 12.172459 2.421670 10.187089 29 C 9.257050 4.947781 10.945537 2.421382 8.959810 30 C 10.190567 5.204645 12.115774 2.791943 10.024415 31 C 11.451350 6.618713 13.392891 4.230154 11.141250 32 H 4.771636 4.231917 4.832359 5.696925 5.925473 33 H 3.247465 3.810829 6.103121 4.673982 3.887818 34 H 2.644020 4.430040 5.190935 5.953023 4.134143 35 H 6.319810 4.864810 5.706898 4.855060 6.508474 36 H 5.987916 5.799205 4.310918 6.371329 6.459724 37 H 6.876790 4.681365 5.933980 5.332521 7.535318 38 H 3.771929 5.618754 5.064298 5.613400 3.253625 39 H 4.686719 7.215974 3.373129 7.353763 4.248604 40 H 4.576602 8.516315 2.162656 9.981160 5.824616 41 H 5.648936 9.387090 2.140922 9.782581 5.311065 42 H 1.081176 6.848213 4.882638 8.255989 3.151150 43 H 7.545291 1.079838 9.791170 2.941993 8.480725 44 H 3.134362 8.546861 5.754872 8.764137 1.080414 45 H 9.151786 2.730055 11.315511 2.161485 9.687351 46 H 7.431181 4.028046 8.798798 2.145881 7.197816 47 H 10.952657 5.071802 13.167737 3.406368 11.125363 48 H 9.584087 5.889877 11.097351 3.406282 9.060872 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806698 6.148992 8.075955 7.527908 8.390402 33 H 5.777851 4.945373 6.873926 6.188587 7.049736 34 H 6.985812 6.416507 8.216182 7.736869 8.546354 35 H 6.174882 4.652200 7.114082 5.834934 6.967782 36 H 7.647694 6.341396 8.703452 7.575814 8.671486 37 H 6.463121 5.534452 7.556022 6.774800 7.691207 38 H 6.953310 5.251481 7.813092 6.339514 7.545547 39 H 8.744632 6.942992 9.630139 8.022088 9.308760 40 H 11.152244 10.223576 12.387286 11.555190 12.571283 41 H 11.163646 9.422906 12.095390 10.502761 11.794629 42 H 9.271300 8.578427 10.424472 9.811905 10.669329 43 H 2.918959 4.303482 4.249727 5.302153 5.278855 44 H 9.937175 8.431378 10.706471 9.320279 10.423647 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374545 3.334599 0.000000 34 H 9.924513 2.566974 1.782948 0.000000 35 H 8.216357 3.061722 4.256665 4.694778 0.000000 36 H 9.955444 2.505353 4.743360 4.526528 1.777876 37 H 9.003804 2.489528 4.906079 4.832811 1.774882 38 H 8.724917 4.038435 2.560076 3.504351 3.444076 39 H 10.465606 4.291177 4.512845 4.671383 3.443193 40 H 13.936265 4.519377 6.127594 4.697638 6.468632 41 H 12.945116 5.776040 6.578453 6.220290 5.492445 42 H 11.977036 4.679776 3.639207 2.536351 6.705817 43 H 6.621323 5.168724 4.626634 5.191926 5.927368 44 H 11.452006 6.865455 4.777050 5.185850 7.122933 45 H 4.587884 6.828331 5.988051 6.993181 6.630783 46 H 4.602633 5.585733 4.437682 5.914281 3.810985 47 H 2.673017 8.952832 7.771450 9.058241 8.129089 48 H 2.673021 8.063409 6.671890 8.275757 6.063594 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797244 0.000000 39 H 3.077628 4.621777 2.399862 0.000000 40 H 4.995292 6.212451 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296627 42 H 6.210632 6.993523 4.582493 5.349866 4.205952 43 H 6.844189 5.659182 6.596718 8.270924 9.355832 44 H 7.145234 8.296223 3.771417 4.611072 6.599776 45 H 7.949022 6.662804 7.476499 9.249031 11.191690 46 H 5.522675 4.943145 4.327200 5.919777 9.460108 47 H 9.684743 8.462110 8.848617 10.690276 13.295998 48 H 7.829901 7.198189 6.429632 8.000160 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132274 0.000000 43 H 10.429067 7.498174 0.000000 44 H 5.515663 4.167306 9.335137 0.000000 45 H 11.601647 9.297612 2.271427 10.387083 0.000000 46 H 8.400214 7.998491 4.771070 7.636396 4.294261 47 H 13.148880 11.253846 4.707473 11.655066 2.462724 48 H 10.447382 10.229892 6.321817 9.306437 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465123083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000355 -0.000003086 -0.000001827 2 9 0.000000244 -0.000002419 -0.000000603 3 9 -0.000000102 0.000001235 -0.000000304 4 8 -0.000000114 0.000001361 0.000000539 5 7 0.000000026 -0.000001245 0.000002822 6 7 0.000000166 -0.000000148 -0.000001320 7 7 -0.000000247 0.000000260 0.000003651 8 7 -0.000000051 -0.000001160 0.000004697 9 7 -0.000000193 0.000002759 0.000000082 10 6 0.000000029 -0.000000052 0.000000139 11 6 0.000000119 -0.000000442 -0.000001643 12 6 0.000000051 -0.000001380 0.000001331 13 6 -0.000000079 0.000000346 -0.000000064 14 6 0.000000062 0.000001030 -0.000002827 15 6 0.000000207 -0.000001120 -0.000001591 16 6 0.000000064 -0.000000891 -0.000000298 17 6 -0.000000221 0.000001899 0.000000144 18 6 0.000000159 -0.000001147 -0.000001324 19 6 0.000000088 -0.000000622 -0.000000489 20 6 -0.000000233 0.000002234 0.000000135 21 6 -0.000000068 -0.000002024 0.000003446 22 6 0.000000396 -0.000002762 -0.000001617 23 6 -0.000000023 0.000000961 -0.000000191 24 6 0.000000006 -0.000000278 -0.000001067 25 6 -0.000000506 0.000000171 0.000004819 26 6 0.000000218 -0.000001106 -0.000001245 27 6 -0.000000096 0.000001293 -0.000000509 28 6 0.000000138 -0.000000321 -0.000000999 29 6 -0.000000184 0.000002085 -0.000000152 30 6 -0.000000038 0.000001273 -0.000000431 31 6 -0.000000323 0.000002050 -0.000000077 32 1 0.000000261 -0.000001401 -0.000002143 33 1 0.000000022 -0.000001387 0.000001540 34 1 0.000000191 -0.000002581 0.000000798 35 1 -0.000000012 0.000002007 -0.000002403 36 1 0.000000055 0.000001495 -0.000002885 37 1 0.000000197 0.000000686 -0.000004042 38 1 -0.000000238 0.000001584 0.000001724 39 1 -0.000000283 0.000002868 0.000000457 40 1 0.000000205 -0.000001614 -0.000000696 41 1 -0.000000337 0.000003441 0.000000295 42 1 0.000000088 -0.000003129 0.000002956 43 1 0.000000438 -0.000003694 -0.000001633 44 1 -0.000000449 0.000001010 0.000005772 45 1 0.000000329 -0.000002358 -0.000001724 46 1 -0.000000141 0.000001936 -0.000000292 47 1 0.000000156 -0.000000969 -0.000001177 48 1 -0.000000331 0.000003352 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 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 44 DE= -3.82D-11 DEPred=-2.99D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00139 0.00268 0.00314 0.00470 0.00557 Eigenvalues --- 0.00908 0.00926 0.01270 0.01408 0.01502 Eigenvalues --- 0.01593 0.01835 0.01931 0.02079 0.02100 Eigenvalues --- 0.02144 0.02152 0.02162 0.02180 0.02187 Eigenvalues --- 0.02198 0.02205 0.02209 0.02217 0.02237 Eigenvalues --- 0.02252 0.02273 0.02281 0.02308 0.02483 Eigenvalues --- 0.02496 0.02527 0.02643 0.02798 0.03955 Eigenvalues --- 0.04670 0.04892 0.05103 0.05370 0.05622 Eigenvalues --- 0.05646 0.05731 0.05911 0.06698 0.07006 Eigenvalues --- 0.07682 0.08178 0.08380 0.09262 0.12516 Eigenvalues --- 0.14370 0.14495 0.15796 0.15890 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16016 0.16057 0.16168 0.16273 0.17062 Eigenvalues --- 0.17588 0.19182 0.20537 0.21179 0.21956 Eigenvalues --- 0.22463 0.22744 0.23386 0.23866 0.24009 Eigenvalues --- 0.24311 0.24357 0.24871 0.24916 0.25007 Eigenvalues --- 0.25274 0.25446 0.25977 0.26741 0.27698 Eigenvalues --- 0.27919 0.29088 0.29410 0.30574 0.31499 Eigenvalues --- 0.32506 0.32692 0.33767 0.34009 0.34396 Eigenvalues --- 0.34552 0.34566 0.34605 0.34956 0.35115 Eigenvalues --- 0.35291 0.35474 0.35500 0.35543 0.35623 Eigenvalues --- 0.35659 0.35715 0.35917 0.36063 0.36244 Eigenvalues --- 0.37085 0.39630 0.40371 0.42172 0.42362 Eigenvalues --- 0.42958 0.43168 0.44455 0.45658 0.46271 Eigenvalues --- 0.46708 0.46754 0.47300 0.47505 0.47643 Eigenvalues --- 0.48042 0.48620 0.49671 0.50487 0.52624 Eigenvalues --- 0.53099 0.53212 0.54645 0.56916 0.60790 Eigenvalues --- 0.62713 0.65786 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.27182840D-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= 1.39078002D-03 Skip linear search -- no minimum in search direction. 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 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 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0.00000 2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 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-0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.760901D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560134 2.612008 2 9 0 -3.552212 -0.911032 1.745664 3 9 0 -6.943072 -0.983052 -1.477807 4 8 0 -0.785010 0.298134 -1.230228 5 7 0 -2.192988 2.003647 0.779013 6 7 0 1.566532 -1.041450 0.239811 7 7 0 -1.985875 2.739948 -0.332043 8 7 0 -3.815951 3.469111 0.763757 9 7 0 8.688778 0.796577 -1.724862 10 6 0 -1.505401 -0.183542 -0.122288 11 6 0 -0.868995 -1.543426 0.285291 12 6 0 -1.379017 0.831678 1.039055 13 6 0 -2.976901 -0.398786 -0.489385 14 6 0 -0.780941 -2.493035 -0.912049 15 6 0 0.495680 -1.356657 0.897395 16 6 0 -3.934028 -0.757215 0.457710 17 6 0 -3.423579 -0.245658 -1.802503 18 6 0 2.664847 -0.936499 1.069397 19 6 0 -5.270648 -0.959329 0.161963 20 6 0 -4.756598 -0.439921 -2.153061 21 6 0 -3.293485 2.441134 1.410252 22 6 0 2.410089 -1.179604 2.391558 23 6 0 -5.655595 -0.793385 -1.159921 24 6 0 3.969123 -0.574429 0.483277 25 6 0 -2.982713 3.607689 -0.296106 26 6 0 5.153935 -0.668092 1.225148 27 6 0 4.027191 -0.127030 -0.842690 28 6 0 6.370083 -0.314350 0.662817 29 6 0 5.239207 0.227691 -1.415822 30 6 0 6.414216 0.136001 -0.662041 31 6 0 7.674197 0.501951 -1.251091 32 1 0 -1.523721 -1.975470 1.049596 33 1 0 -0.333124 1.138598 1.117541 34 1 0 -1.706395 0.406862 1.987939 35 1 0 -0.117201 -2.072667 -1.668197 36 1 0 -1.769027 -2.648664 -1.351118 37 1 0 -0.384580 -3.459315 -0.593058 38 1 0 -1.019290 1.235609 -1.346959 39 1 0 -2.698134 0.024342 -2.560901 40 1 0 -5.980148 -1.232964 0.932570 41 1 0 -5.100870 -0.322029 -3.173288 42 1 0 -3.660552 1.989040 2.321193 43 1 0 3.088551 -1.148513 3.231065 44 1 0 -3.105055 4.364408 -1.057487 45 1 0 5.132293 -1.031847 2.246746 46 1 0 3.108891 -0.059867 -1.414098 47 1 0 7.285563 -0.389908 1.238602 48 1 0 5.282075 0.576266 -2.441584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536150 4.239743 6.294796 0.000000 5 N 4.972941 3.358163 6.047884 2.988014 0.000000 6 N 2.561387 5.337241 8.681416 3.079813 4.867992 7 N 5.886519 4.483295 6.304546 2.865531 1.348880 8 N 7.040634 4.496593 5.884322 4.818473 2.186739 9 N 9.346852 12.837535 15.734765 9.499776 11.231172 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568452 2.873867 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152844 6.369614 2.809248 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216644 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253784 9.939945 4.325980 5.685714 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368813 4.107621 2.351941 4.143653 4.597845 21 C 5.815144 3.378825 5.778011 4.225758 1.341996 22 C 1.715946 6.003195 10.123845 5.050712 5.824235 23 C 7.474331 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633964 11.094539 5.128278 6.686220 25 C 7.007677 4.991192 6.177035 4.081133 2.086264 26 C 4.701166 8.725077 12.399304 6.498733 7.830358 27 C 4.971839 8.047459 11.021924 4.846465 6.772026 28 C 6.076209 9.999026 13.500723 7.426581 8.872023 29 C 6.289647 9.411734 12.242453 6.027486 7.950399 30 C 6.757452 10.306455 13.428883 7.223432 8.924612 31 C 8.191465 11.705098 14.694256 8.461687 10.185173 32 H 2.791067 2.394226 6.061520 3.303417 4.044071 33 H 3.269999 3.867564 7.411386 2.534284 2.078943 34 H 3.209292 2.280917 6.431643 3.349234 2.061067 35 H 4.397432 4.980276 6.914913 2.501696 5.187876 36 H 4.821213 3.973559 5.437007 3.109103 5.134316 37 H 3.894857 4.690124 7.066008 3.832068 5.915815 38 H 5.159954 4.537408 6.326987 0.973331 2.546999 39 H 6.416324 4.488973 4.495267 2.346423 3.915079 40 H 6.945647 2.580627 2.607604 5.831931 4.984156 41 H 8.321794 5.190506 2.589462 4.773546 5.430030 42 H 5.669833 2.958612 5.834438 4.872422 2.128915 43 H 2.452486 6.809005 11.083064 6.082795 6.621430 44 H 7.964802 5.990649 6.595633 4.684767 3.126946 45 H 4.427670 8.699788 12.636816 6.990899 8.064007 46 H 4.900800 7.421515 10.094468 3.914644 6.097356 47 H 6.778662 10.862139 14.497750 8.467743 9.786892 48 H 7.115443 9.888869 12.361819 6.193082 8.263548 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939142 13.027045 0.000000 10 C 3.209969 2.970125 4.411982 10.365817 0.000000 11 C 2.487135 4.469430 5.834295 10.043274 1.555769 12 C 3.581014 2.426866 3.601457 10.440352 1.547696 13 C 4.646238 3.295230 4.151506 11.791664 1.531797 14 C 2.990737 5.401146 6.896868 10.057723 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512208 4.080338 4.239037 12.903996 2.561977 17 C 5.450279 3.625340 4.532014 12.157363 2.550762 18 C 1.380407 6.091757 7.842421 6.862884 4.402048 19 C 6.838116 4.971763 4.699933 14.195382 3.854831 20 C 6.787463 4.593972 4.967210 13.508901 3.841881 21 C 6.092462 2.198801 1.321991 12.494324 3.526308 22 C 2.315317 6.488866 7.938757 7.763513 4.758427 23 C 7.360700 5.161073 5.025306 14.443274 4.321192 24 C 2.459639 6.863806 8.777030 5.388012 5.521767 25 C 6.526664 1.322102 1.355286 12.089971 4.072603 26 C 3.738950 8.063279 9.888791 4.831451 6.811545 27 C 2.839510 6.681114 8.776548 4.833390 5.579584 28 C 4.876649 8.952123 10.866464 3.508777 7.915602 29 C 4.223788 7.725789 9.861707 3.509797 6.879832 30 C 5.069494 8.800623 10.853518 2.596070 7.944419 31 C 6.473673 9.958427 12.036908 1.157859 9.274110 32 H 3.328334 4.935350 5.914346 10.939698 2.141181 33 H 3.021873 2.719779 4.205537 9.465249 2.158579 34 H 3.983166 3.302077 3.914871 11.045197 2.200462 35 H 2.745698 5.332777 7.092704 9.261805 2.808154 36 H 4.029907 5.488413 6.788944 11.017035 2.767011 37 H 3.216610 6.408052 7.849735 10.085604 3.494075 38 H 3.793325 2.056058 4.155113 9.725335 1.936520 39 H 5.212224 3.584639 4.916229 11.443648 2.722620 40 H 7.580830 5.773863 5.178972 15.045211 4.715652 41 H 7.524697 5.210717 5.614631 13.910557 4.717539 42 H 6.390496 3.226154 2.154151 13.049846 3.916042 43 H 3.357917 7.318856 8.664999 7.727039 5.768929 44 H 7.261544 2.101835 2.150317 12.339745 4.910941 45 H 4.091764 8.458422 10.125658 5.636079 7.098657 46 H 2.465318 5.913243 8.071567 5.653778 4.793304 47 H 5.842038 9.910725 11.762701 3.486958 8.898071 48 H 4.859233 7.871136 10.070593 3.488244 7.212925 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413639 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449436 4.864486 5.826600 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797959 2.528503 3.431326 6.004330 5.389250 22 C 3.914220 4.497982 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510607 24 C 4.938171 5.557753 7.015993 5.309528 3.584436 25 C 5.598197 3.472857 4.011139 6.515061 6.178058 26 C 6.158347 6.705476 8.314003 6.566642 4.720264 27 C 5.220264 5.804065 7.018261 5.359191 4.124494 28 C 7.352374 7.842415 9.418110 7.639634 5.970765 29 C 6.583371 7.084639 8.291875 6.625581 5.510189 30 C 7.534128 8.007008 9.407916 7.664504 6.299916 31 C 8.917969 9.344205 10.716222 8.976316 7.720202 32 H 1.095212 2.810895 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024636 35 H 2.159029 4.166127 3.517010 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446554 2.690524 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161322 5.044254 3.425975 5.658812 6.477105 41 H 5.600210 5.738211 3.423518 5.337439 6.997306 42 H 4.941255 2.861602 3.750792 6.231774 5.522242 43 H 4.949314 5.355859 7.154967 5.826329 3.494614 44 H 6.457981 4.455882 4.798665 7.242043 7.036864 45 H 6.334389 6.879564 8.581737 6.861443 4.839880 46 H 4.573013 5.191737 6.164968 4.615534 3.722034 47 H 8.290731 8.752545 10.406930 8.609119 6.866844 48 H 7.054404 7.519989 8.542394 6.965648 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398097 4.190176 6.857574 4.126808 4.810237 22 C 6.645751 7.245281 1.368252 8.000833 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744994 1.475048 9.253364 9.116281 25 C 4.530521 4.160755 7.376258 5.128560 4.793547 26 C 9.120745 9.105981 2.508358 10.482706 10.472967 27 C 8.091303 7.513275 2.483405 9.388923 8.886503 28 C 10.315662 10.099423 3.779040 11.669338 11.478152 29 C 9.414266 8.684322 3.762842 10.693712 10.045165 30 C 10.446906 9.911031 4.266838 11.764981 11.284588 31 C 11.800694 11.136589 5.705032 13.103475 12.499013 32 H 2.764789 3.838774 4.315548 3.982449 4.802752 33 H 4.122620 4.471436 3.646392 5.449181 5.723258 34 H 2.942622 4.212120 4.664343 4.231378 5.212357 35 H 4.562682 3.779965 4.065106 5.580952 4.942161 36 H 3.396567 2.952242 5.333821 4.171884 3.800952 37 H 4.583017 4.585397 4.292710 5.540185 5.537589 38 H 3.965334 2.860468 4.912198 5.016835 4.174287 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330055 4.696265 7.080710 3.993439 5.207698 43 H 7.560504 8.280085 2.212981 8.906817 9.541346 44 H 5.405002 4.680728 8.118807 5.875290 5.197062 45 H 9.245229 9.498288 2.735605 10.610031 10.839689 46 H 7.320702 6.546644 2.670843 8.573779 7.909262 47 H 11.252730 11.133502 4.656008 12.615143 12.510777 48 H 9.752981 8.767691 4.633069 10.977089 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758935 8.821419 0.000000 24 C 7.918231 2.537393 9.766434 0.000000 25 C 2.090236 7.695715 5.221104 8.150189 0.000000 26 C 9.003359 3.025038 11.070240 1.401045 9.316736 27 C 8.078584 3.766072 9.710872 1.400616 7.961511 28 C 10.076502 4.406672 12.172460 2.421670 10.187086 29 C 9.257044 4.947781 10.945538 2.421381 8.959806 30 C 10.190560 5.204644 12.115775 2.791943 10.024411 31 C 11.451342 6.618713 13.392893 4.230154 11.141245 32 H 4.771639 4.231917 4.832358 5.696926 5.925474 33 H 3.247464 3.810827 6.103122 4.673979 3.887819 34 H 2.644020 4.430037 5.190934 5.953019 4.134144 35 H 6.319813 4.864809 5.706901 4.855059 6.508475 36 H 5.987920 5.799205 4.310920 6.371328 6.459724 37 H 6.876793 4.681366 5.933980 5.332522 7.535319 38 H 3.771931 5.618755 5.064299 5.613400 3.253627 39 H 4.686724 7.215974 3.373129 7.353765 4.248607 40 H 4.576607 8.516312 2.162656 9.981158 5.824619 41 H 5.648942 9.387090 2.140922 9.782584 5.311068 42 H 1.081176 6.848207 4.882646 8.255982 3.151150 43 H 7.545284 1.079838 9.791168 2.941993 8.480722 44 H 3.134362 8.546860 5.754875 8.764135 1.080414 45 H 9.151779 2.730055 11.315511 2.161485 9.687349 46 H 7.431177 4.028046 8.798800 2.145881 7.197814 47 H 10.952650 5.071802 13.167737 3.406368 11.125359 48 H 9.584081 5.889877 11.097353 3.406282 9.060868 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777848 4.945369 6.873922 6.188582 7.049731 34 H 6.985808 6.416504 8.216178 7.736865 8.546349 35 H 6.174881 4.652199 7.114081 5.834933 6.967781 36 H 7.647694 6.341395 8.703452 7.575814 8.671486 37 H 6.463122 5.534452 7.556024 6.774801 7.691208 38 H 6.953310 5.251481 7.813092 6.339513 7.545546 39 H 8.744634 6.942994 9.630142 8.022091 9.308763 40 H 11.152242 10.223575 12.387285 11.555189 12.571282 41 H 11.163648 9.422909 12.095393 10.502765 11.794633 42 H 9.271292 8.578422 10.424464 9.811898 10.669321 43 H 2.918959 4.303482 4.249726 5.302153 5.278854 44 H 9.937173 8.431376 10.706469 9.320276 10.423643 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374540 3.334600 0.000000 34 H 9.924508 2.566976 1.782948 0.000000 35 H 8.216357 3.061723 4.256663 4.694777 0.000000 36 H 9.955444 2.505353 4.743358 4.526529 1.777876 37 H 9.003806 2.489528 4.906078 4.832812 1.774883 38 H 8.724916 4.038435 2.560077 3.504351 3.444074 39 H 10.465609 4.291175 4.512846 4.671383 3.443194 40 H 13.936264 4.519376 6.127594 4.697638 6.468635 41 H 12.945120 5.776038 6.578453 6.220290 5.492449 42 H 11.977028 4.679781 3.639205 2.536351 6.705821 43 H 6.621322 5.168725 4.626632 5.191923 5.927367 44 H 11.452001 6.865456 4.777050 5.185851 7.122933 45 H 4.587883 6.828332 5.988048 6.993177 6.630782 46 H 4.602632 5.585733 4.437678 5.914277 3.810984 47 H 2.673017 8.952833 7.771446 9.058237 8.129088 48 H 2.673021 8.063409 6.671885 8.275753 6.063593 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077625 4.621775 2.399863 0.000000 40 H 4.995296 6.212453 5.991679 4.955479 0.000000 41 H 4.453618 6.224431 4.735083 2.503623 4.296627 42 H 6.210639 6.993527 4.582495 5.349872 4.205961 43 H 6.844189 5.659184 6.596719 8.270924 9.355828 44 H 7.145234 8.296224 3.771419 4.611076 6.599778 45 H 7.949022 6.662805 7.476500 9.249032 11.191687 46 H 5.522674 4.943146 4.327199 5.919780 9.460108 47 H 9.684743 8.462112 8.848617 10.690278 13.295996 48 H 7.829900 7.198190 6.429630 8.000163 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429067 7.498166 0.000000 44 H 5.515667 4.167306 9.335135 0.000000 45 H 11.601648 9.297604 2.271427 10.387081 0.000000 46 H 8.400218 7.998487 4.771070 7.636395 4.294261 47 H 13.148883 11.253837 4.707473 11.655064 2.462724 48 H 10.447386 10.229886 6.321816 9.306434 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464831644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 867. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3387 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 867. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000441 -0.000003200 -0.000001850 2 9 0.000000265 -0.000002401 -0.000000592 3 9 -0.000000092 0.000001242 -0.000000308 4 8 -0.000000215 0.000001422 0.000000564 5 7 -0.000000055 -0.000001130 0.000002815 6 7 0.000000154 -0.000000245 -0.000001312 7 7 -0.000000161 0.000000279 0.000003668 8 7 -0.000000247 -0.000001368 0.000004675 9 7 -0.000000281 0.000002715 0.000000112 10 6 0.000000006 0.000000019 0.000000062 11 6 0.000000182 -0.000000433 -0.000001676 12 6 0.000000027 -0.000001396 0.000001224 13 6 0.000000019 0.000000348 0.000000010 14 6 0.000000090 0.000001034 -0.000002809 15 6 0.000000110 -0.000001015 -0.000001583 16 6 0.000000097 -0.000000894 -0.000000347 17 6 -0.000000204 0.000001926 0.000000181 18 6 0.000000271 -0.000001106 -0.000001270 19 6 0.000000077 -0.000000619 -0.000000488 20 6 -0.000000215 0.000002219 0.000000111 21 6 -0.000000100 -0.000001869 0.000003422 22 6 0.000000337 -0.000002673 -0.000001667 23 6 -0.000000068 0.000000945 -0.000000179 24 6 0.000000050 -0.000000315 -0.000001034 25 6 -0.000000307 0.000000092 0.000004933 26 6 0.000000099 -0.000001121 -0.000001306 27 6 -0.000000076 0.000001307 -0.000000391 28 6 0.000000104 -0.000000343 -0.000000927 29 6 -0.000000271 0.000002089 -0.000000256 30 6 -0.000000158 0.000001251 -0.000000399 31 6 -0.000000025 0.000002141 -0.000000198 32 1 0.000000267 -0.000001432 -0.000002098 33 1 0.000000037 -0.000001406 0.000001527 34 1 0.000000176 -0.000002562 0.000000814 35 1 -0.000000039 0.000001988 -0.000002386 36 1 0.000000032 0.000001475 -0.000002908 37 1 0.000000198 0.000000656 -0.000004040 38 1 -0.000000257 0.000001541 0.000001746 39 1 -0.000000287 0.000002894 0.000000439 40 1 0.000000199 -0.000001613 -0.000000719 41 1 -0.000000328 0.000003440 0.000000304 42 1 0.000000107 -0.000003142 0.000002948 43 1 0.000000439 -0.000003710 -0.000001617 44 1 -0.000000451 0.000001015 0.000005765 45 1 0.000000330 -0.000002352 -0.000001687 46 1 -0.000000151 0.000001925 -0.000000320 47 1 0.000000177 -0.000000957 -0.000001166 48 1 -0.000000301 0.000003340 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000037 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 45 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00121 0.00268 0.00327 0.00469 0.00571 Eigenvalues --- 0.00904 0.00947 0.01271 0.01411 0.01502 Eigenvalues --- 0.01591 0.01838 0.01938 0.02078 0.02101 Eigenvalues --- 0.02145 0.02153 0.02164 0.02185 0.02189 Eigenvalues --- 0.02199 0.02206 0.02209 0.02218 0.02237 Eigenvalues --- 0.02255 0.02273 0.02281 0.02309 0.02484 Eigenvalues --- 0.02499 0.02554 0.02646 0.02802 0.03961 Eigenvalues --- 0.04831 0.04904 0.05137 0.05373 0.05616 Eigenvalues --- 0.05645 0.05731 0.05905 0.06586 0.07032 Eigenvalues --- 0.07677 0.08166 0.08384 0.09255 0.12533 Eigenvalues --- 0.14272 0.14746 0.15844 0.15902 0.15982 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16015 0.16065 0.16159 0.16291 0.17059 Eigenvalues --- 0.17596 0.19370 0.20544 0.21069 0.21980 Eigenvalues --- 0.22452 0.22740 0.23408 0.23927 0.24005 Eigenvalues --- 0.24344 0.24373 0.24902 0.24929 0.25020 Eigenvalues --- 0.25286 0.25493 0.25977 0.26801 0.27688 Eigenvalues --- 0.28053 0.29156 0.29415 0.30628 0.31517 Eigenvalues --- 0.32392 0.32708 0.33820 0.34028 0.34427 Eigenvalues --- 0.34558 0.34572 0.34629 0.34966 0.35141 Eigenvalues --- 0.35328 0.35475 0.35500 0.35548 0.35627 Eigenvalues --- 0.35650 0.35716 0.35916 0.36072 0.36273 Eigenvalues --- 0.37078 0.39690 0.40392 0.42197 0.42378 Eigenvalues --- 0.42933 0.43162 0.44462 0.45785 0.46285 Eigenvalues --- 0.46709 0.46783 0.47300 0.47515 0.47652 Eigenvalues --- 0.48051 0.48858 0.49702 0.50479 0.52581 Eigenvalues --- 0.53067 0.53197 0.54684 0.56922 0.60809 Eigenvalues --- 0.63051 0.65741 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.12391015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20767485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89467 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 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-3.13299 D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.596372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751463 -1.560124 2.612012 2 9 0 -3.552222 -0.911050 1.745654 3 9 0 -6.943056 -0.983048 -1.477845 4 8 0 -0.785004 0.298162 -1.230203 5 7 0 -2.193009 2.003646 0.779043 6 7 0 1.566537 -1.041440 0.239814 7 7 0 -1.985882 2.739965 -0.331998 8 7 0 -3.816003 3.469076 0.763764 9 7 0 8.688788 0.796524 -1.724896 10 6 0 -1.505401 -0.183528 -0.122274 11 6 0 -0.868990 -1.543413 0.285298 12 6 0 -1.379031 0.831681 1.039081 13 6 0 -2.976896 -0.398776 -0.489385 14 6 0 -0.780937 -2.493017 -0.912046 15 6 0 0.495685 -1.356644 0.897400 16 6 0 -3.934029 -0.757221 0.457699 17 6 0 -3.423565 -0.245634 -1.802504 18 6 0 2.664855 -0.936490 1.069397 19 6 0 -5.270645 -0.959337 0.161939 20 6 0 -4.756580 -0.439899 -2.153075 21 6 0 -3.293532 2.441103 1.410259 22 6 0 2.410098 -1.179594 2.391559 23 6 0 -5.655583 -0.793380 -1.159946 24 6 0 3.969130 -0.574429 0.483272 25 6 0 -2.982740 3.607685 -0.296075 26 6 0 5.153938 -0.668040 1.225157 27 6 0 4.027204 -0.127092 -0.842715 28 6 0 6.370085 -0.314311 0.662819 29 6 0 5.239220 0.227616 -1.415855 30 6 0 6.414225 0.135976 -0.662061 31 6 0 7.674206 0.501911 -1.251119 32 1 0 -1.523713 -1.975462 1.049603 33 1 0 -0.333141 1.138608 1.117576 34 1 0 -1.706413 0.406854 1.987958 35 1 0 -0.117202 -2.072644 -1.668196 36 1 0 -1.769024 -2.648651 -1.351111 37 1 0 -0.384569 -3.459297 -0.593060 38 1 0 -1.019287 1.235638 -1.346925 39 1 0 -2.698116 0.024379 -2.560894 40 1 0 -5.980151 -1.232984 0.932536 41 1 0 -5.100844 -0.321997 -3.173304 42 1 0 -3.660612 1.988989 2.321186 43 1 0 3.088561 -1.148509 3.231066 44 1 0 -3.105078 4.364412 -1.057450 45 1 0 5.132293 -1.031743 2.246774 46 1 0 3.108908 -0.059967 -1.414133 47 1 0 7.285562 -0.389829 1.238615 48 1 0 5.282093 0.576142 -2.441634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437746 0.000000 3 F 8.733016 4.679090 0.000000 4 O 4.536141 4.239743 6.294795 0.000000 5 N 4.972942 3.358162 6.047879 2.988013 0.000000 6 N 2.561387 5.337252 8.681414 3.079810 4.868009 7 N 5.886512 4.483299 6.304551 2.865533 1.348880 8 N 7.040640 4.496575 5.884274 4.818460 2.186739 9 N 9.346854 12.837556 15.734753 9.499779 11.231222 10 C 3.803258 2.864947 5.660822 1.406593 2.463515 11 C 2.835445 3.119656 6.349563 2.386461 3.818172 12 C 3.568452 2.873868 6.370756 2.405651 1.450408 13 C 4.986787 2.364069 4.129026 2.416387 2.827547 14 C 3.954431 4.152832 6.369604 2.809257 5.007366 15 C 1.745486 4.159765 7.817687 2.984165 4.305187 16 C 5.219153 1.352135 3.584909 3.725480 3.279756 17 C 6.216647 3.612307 3.610541 2.754133 3.638394 18 C 2.535675 6.253800 9.939948 4.325974 5.685732 19 C 6.529135 2.337405 2.342309 4.862134 4.316473 20 C 7.368819 4.107621 2.351941 4.143651 4.597839 21 C 5.815153 3.378808 5.777974 4.225748 1.341996 22 C 1.715946 6.003214 10.123853 5.050703 5.824244 23 C 7.474344 3.588939 1.339634 4.991888 4.855147 24 C 3.982023 7.633981 11.094537 5.128274 6.686247 25 C 7.007674 4.991186 6.177016 4.081125 2.086263 26 C 4.701166 8.725090 12.399303 6.498720 7.830361 27 C 4.971841 8.047481 11.021918 4.846476 6.772089 28 C 6.076209 9.999041 13.500718 7.426571 8.872036 29 C 6.289650 9.411757 12.242443 6.027497 7.950464 30 C 6.757453 10.306475 13.428874 7.223432 8.924653 31 C 8.191467 11.705119 14.694246 8.461689 10.185220 32 H 2.791068 2.394224 6.061530 3.303418 4.044065 33 H 3.269993 3.867566 7.411384 2.534283 2.078943 34 H 3.209299 2.280920 6.431645 3.349234 2.061067 35 H 4.397435 4.980264 6.914892 2.501703 5.187879 36 H 4.821213 3.973539 5.436994 3.109120 5.134315 37 H 3.894857 4.690114 7.066004 3.832075 5.915815 38 H 5.159944 4.537408 6.326985 0.973331 2.546998 39 H 6.416323 4.488973 4.495267 2.346422 3.915074 40 H 6.945667 2.580628 2.607603 5.831930 4.984154 41 H 8.321799 5.190506 2.589462 4.773543 5.430024 42 H 5.669849 2.958582 5.834388 4.872410 2.128915 43 H 2.452484 6.809026 11.083075 6.082785 6.621441 44 H 7.964797 5.990645 6.595615 4.684760 3.126946 45 H 4.427669 8.699799 12.636820 6.990881 8.063986 46 H 4.900802 7.421540 10.094460 3.914669 6.097445 47 H 6.778662 10.862152 14.497746 8.467728 9.786891 48 H 7.115446 9.888895 12.361805 6.193100 8.263635 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042089 2.254249 0.000000 9 N 7.613452 10.939182 13.027116 0.000000 10 C 3.209973 2.970128 4.411968 10.365827 0.000000 11 C 2.487135 4.469432 5.834282 10.043272 1.555770 12 C 3.581031 2.426865 3.601456 10.440391 1.547696 13 C 4.646238 3.295235 4.151477 11.791666 1.531796 14 C 2.990734 5.401153 6.896849 10.057708 2.546042 15 C 1.295568 4.944876 6.472719 8.867891 2.533827 16 C 5.512212 4.080344 4.239008 12.904005 2.561977 17 C 5.450274 3.625344 4.531976 12.157351 2.550762 18 C 1.380407 6.091764 7.842445 6.862884 4.402052 19 C 6.838119 4.971768 4.699896 14.195385 3.854831 20 C 6.787458 4.593977 4.967164 13.508885 3.841880 21 C 6.092481 2.198801 1.321991 12.494391 3.526295 22 C 2.315316 6.488864 7.938777 7.763517 4.758428 23 C 7.360699 5.161078 5.025261 14.443266 4.321192 24 C 2.459639 6.863821 8.777067 5.388013 5.521773 25 C 6.526674 1.322102 1.355286 12.090025 4.072596 26 C 3.738953 8.063267 9.888804 4.831452 6.811543 27 C 2.839504 6.681172 8.776622 4.833391 5.579600 28 C 4.876651 8.952121 10.866490 3.508778 7.915602 29 C 4.223783 7.725849 9.861788 3.509797 6.879848 30 C 5.069493 8.800653 10.853575 2.596070 7.944427 31 C 6.473672 9.958463 12.036974 1.157859 9.274120 32 H 3.328334 4.935349 5.914329 10.939695 2.141181 33 H 3.021895 2.719773 4.205543 9.465297 2.158579 34 H 3.983186 3.302076 3.914872 11.045240 2.200462 35 H 2.745698 5.332785 7.092687 9.261792 2.808154 36 H 4.029906 5.488424 6.788918 11.017022 2.767015 37 H 3.216601 6.408058 7.849717 10.085577 3.494076 38 H 3.793325 2.056060 4.155102 9.725348 1.936520 39 H 5.212217 3.584642 4.916194 11.443630 2.722620 40 H 7.580835 5.773869 5.178937 15.045219 4.715652 41 H 7.524689 5.210721 5.614584 13.910532 4.717538 42 H 6.390516 3.226154 2.154151 13.049920 3.916025 43 H 3.357917 7.318855 8.665026 7.727047 5.768930 44 H 7.261551 2.101834 2.150317 12.339796 4.910935 45 H 4.091772 8.458384 10.125645 5.636078 7.098650 46 H 2.465307 5.913334 8.071665 5.653778 4.793330 47 H 5.842041 9.910707 11.762711 3.486958 8.898068 48 H 4.859227 7.871223 10.070699 3.488245 7.212947 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901055 3.063776 0.000000 15 C 1.507279 2.885031 3.859987 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851127 4.491660 17 C 3.545278 3.662695 1.395439 3.581499 4.887161 18 C 3.670317 4.413656 5.877779 4.268767 2.216170 19 C 4.441951 4.372847 2.449437 4.864474 5.826605 20 C 4.719826 4.818154 2.436562 4.643402 6.142646 21 C 4.797948 2.528503 3.431300 6.004313 5.389255 22 C 3.914220 4.497991 6.158670 4.777195 2.434920 23 C 5.055962 5.075967 2.789397 5.168404 6.510610 24 C 4.938171 5.557778 7.015995 5.309523 3.584436 25 C 5.598191 3.472855 4.011127 6.515054 6.178057 26 C 6.158350 6.705481 8.314001 6.566652 4.720267 27 C 5.220259 5.804118 7.018267 5.359163 4.124491 28 C 7.352376 7.842428 9.418108 7.639638 5.970767 29 C 6.583365 7.084691 8.291880 6.625554 5.510186 30 C 7.534126 8.007042 9.407918 7.664492 6.299916 31 C 8.917967 9.344242 10.716224 8.976303 7.720202 32 H 1.095213 2.810889 2.639348 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184326 2.638506 34 H 2.721005 1.089966 2.898343 4.204258 3.024645 35 H 2.159029 4.166132 3.516998 1.090422 2.733234 36 H 2.170126 4.240026 2.695082 1.092390 3.442962 37 H 2.162588 4.697374 4.012193 1.092042 2.723502 38 H 3.226432 2.446553 2.690523 3.761489 3.748608 39 H 3.728871 3.918104 2.132587 3.568131 4.905852 40 H 5.161322 5.044255 3.425975 5.658798 6.477112 41 H 5.600211 5.738209 3.423518 5.337435 6.997304 42 H 4.941239 2.861602 3.750759 6.231749 5.522249 43 H 4.949314 5.355869 7.154971 5.826327 3.494613 44 H 6.457976 4.455880 4.798655 7.242038 7.036861 45 H 6.334398 6.879550 8.581733 6.861468 4.839887 46 H 4.573003 5.191810 6.164978 4.615487 3.722028 47 H 8.290736 8.752547 10.406926 8.609132 6.866847 48 H 7.054395 7.520056 8.542402 6.965609 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629598 6.767123 0.000000 19 C 1.383788 2.789286 7.987250 0.000000 20 C 2.755617 1.391966 8.106085 2.427626 0.000000 21 C 3.398070 4.190145 6.857601 4.126776 4.810201 22 C 6.645762 7.245279 1.368252 8.000846 8.518340 23 C 2.362590 2.386381 8.615111 1.386758 1.385446 24 C 7.905314 7.744987 1.475048 9.253370 9.116273 25 C 4.530511 4.160736 7.376271 5.128546 4.793527 26 C 9.120750 9.105971 2.508359 10.482711 10.472959 27 C 8.091315 7.513269 2.483404 9.388928 8.886493 28 C 10.315668 10.099412 3.779041 11.669343 11.478141 29 C 9.414277 8.684314 3.762842 10.693716 10.045152 30 C 10.446914 9.911021 4.266838 11.764985 11.284575 31 C 11.800703 11.136578 5.705033 13.103479 12.498999 32 H 2.764793 3.838783 4.315548 3.982456 4.802762 33 H 4.122620 4.471433 3.646413 5.449181 5.723256 34 H 2.942624 4.212120 4.664366 4.231380 5.212357 35 H 4.562667 3.779952 4.065108 5.580934 4.942144 36 H 3.396550 2.952246 5.333820 4.171865 3.800950 37 H 4.583009 4.585399 4.292703 5.540178 5.537589 38 H 3.965333 2.860466 4.912195 5.016835 4.174285 39 H 3.354144 1.083668 6.547040 3.872909 2.149219 40 H 2.153704 3.871879 8.651171 1.082637 3.412786 41 H 3.838627 2.167530 8.870411 3.399835 1.083183 42 H 3.330016 4.696227 7.080743 3.993392 5.207653 43 H 7.560518 8.280084 2.212982 8.906832 9.541349 44 H 5.404994 4.680712 8.118815 5.875279 5.197043 45 H 9.245233 9.498280 2.735606 10.610038 10.839684 46 H 7.320716 6.546641 2.670843 8.573785 7.909253 47 H 11.252734 11.133490 4.656008 12.615147 12.510765 48 H 9.752993 8.767683 4.633069 10.977093 10.094085 21 22 23 24 25 21 C 0.000000 22 C 6.826697 0.000000 23 C 4.758899 8.821426 0.000000 24 C 7.918269 2.537394 9.766433 0.000000 25 C 2.090235 7.695721 5.221086 8.150212 0.000000 26 C 9.003376 3.025036 11.070239 1.401045 9.316732 27 C 8.078657 3.766076 9.710868 1.400616 7.961576 28 C 10.076531 4.406672 12.172456 2.421670 10.187094 29 C 9.257122 4.947785 10.945532 2.421382 8.959877 30 C 10.190616 5.204647 12.115769 2.791944 10.024453 31 C 11.451405 6.618716 13.392886 4.230155 11.141295 32 H 4.771622 4.231917 4.832367 5.696925 5.925465 33 H 3.247472 3.810833 6.103120 4.674010 3.887818 34 H 2.644022 4.430053 5.190935 5.953048 4.134143 35 H 6.319799 4.864812 5.706882 4.855057 6.508468 36 H 5.987895 5.799204 4.310907 6.371324 6.459718 37 H 6.876777 4.681362 5.933976 5.332508 7.535312 38 H 3.771923 5.618745 5.064298 5.613401 3.253620 39 H 4.686697 7.215968 3.373129 7.353753 4.248588 40 H 4.576578 8.516330 2.162656 9.981169 5.824607 41 H 5.648907 9.387088 2.140922 9.782571 5.311046 42 H 1.081176 6.848239 4.882598 8.256028 3.151150 43 H 7.545314 1.079838 9.791178 2.941996 8.480731 44 H 3.134362 8.546861 5.754859 8.764154 1.080414 45 H 9.151772 2.730049 11.315513 2.161486 9.687318 46 H 7.431270 4.028051 8.798796 2.145880 7.197909 47 H 10.952665 5.071801 13.167733 3.406368 11.125351 48 H 9.584179 5.889883 11.097345 3.406282 9.060967 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385772 2.791196 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806703 6.148986 8.075957 7.527902 8.390401 33 H 5.777853 4.945437 6.873938 6.188650 7.049774 34 H 6.985820 6.416555 8.216197 7.736917 8.546387 35 H 6.174894 4.652171 7.114089 5.834906 6.967772 36 H 7.647704 6.341371 8.703457 7.575790 8.671476 37 H 6.463132 5.534407 7.556025 6.774756 7.691185 38 H 6.953295 5.251508 7.813082 6.339541 7.545555 39 H 8.744620 6.942983 9.630125 8.022077 9.308747 40 H 11.152252 10.223585 12.387294 11.555198 12.571291 41 H 11.163635 9.422892 12.095376 10.502744 11.794612 42 H 9.271320 8.578495 10.424503 9.811978 10.669384 43 H 2.918956 4.303491 4.249727 5.302163 5.278861 44 H 9.937163 8.431439 10.706470 9.320345 10.423681 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395456 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150773 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799613 0.000000 33 H 8.374587 3.334593 0.000000 34 H 9.924549 2.566967 1.782948 0.000000 35 H 8.216345 3.061723 4.256676 4.694780 0.000000 36 H 9.955432 2.505352 4.743364 4.526524 1.777876 37 H 9.003780 2.489529 4.906082 4.832809 1.774882 38 H 8.724928 4.038434 2.560074 3.504350 3.444082 39 H 10.465592 4.291185 4.512843 4.671383 3.443186 40 H 13.936273 4.519382 6.127595 4.697640 6.468617 41 H 12.945097 5.776049 6.578450 6.220290 5.492431 42 H 11.977097 4.679757 3.639215 2.536352 6.705801 43 H 6.621330 5.168724 4.626639 5.191940 5.927369 44 H 11.452047 6.865449 4.777048 5.185850 7.122928 45 H 4.587883 6.828341 5.988027 6.993171 6.630811 46 H 4.602633 5.585723 4.437773 5.914344 3.810932 47 H 2.673017 8.952837 7.771448 9.058247 8.129104 48 H 2.673021 8.063399 6.671970 8.275817 6.063552 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955986 4.797248 0.000000 39 H 3.077641 4.621782 2.399861 0.000000 40 H 4.995273 6.212444 5.991678 4.955479 0.000000 41 H 4.453620 6.224433 4.735080 2.503622 4.296627 42 H 6.210602 6.993504 4.582485 5.349840 4.205915 43 H 6.844187 5.659178 6.596709 8.270918 9.355849 44 H 7.145231 8.296219 3.771411 4.611057 6.599768 45 H 7.949047 6.662840 7.476472 9.249019 11.191699 46 H 5.522633 4.943074 4.327251 5.919772 9.460118 47 H 9.684755 8.462125 8.848598 10.690260 13.296005 48 H 7.829864 7.198128 6.429674 8.000150 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132237 0.000000 43 H 10.429066 7.498207 0.000000 44 H 5.515645 4.167306 9.335140 0.000000 45 H 11.601641 9.297609 2.271410 10.387043 0.000000 46 H 8.400200 7.998576 4.771081 7.636489 4.294261 47 H 13.148866 11.253864 4.707470 11.655047 2.462723 48 H 10.447362 10.229983 6.321829 9.306534 4.958720 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618526 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464702599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000002921 -0.000001754 2 9 0.000000203 -0.000002444 -0.000000524 3 9 -0.000000172 0.000001208 -0.000000321 4 8 -0.000000041 0.000001271 0.000000509 5 7 -0.000000104 -0.000001168 0.000002917 6 7 -0.000000118 -0.000000154 -0.000001313 7 7 -0.000000394 0.000000193 0.000003576 8 7 0.000000141 -0.000000964 0.000004886 9 7 -0.000000223 0.000002756 0.000000103 10 6 0.000000140 -0.000000175 0.000000254 11 6 0.000000041 -0.000000425 -0.000001624 12 6 0.000000136 -0.000001384 0.000001441 13 6 -0.000000289 0.000000327 -0.000000244 14 6 0.000000015 0.000001027 -0.000002874 15 6 0.000000659 -0.000001170 -0.000001755 16 6 0.000000232 -0.000000852 -0.000000272 17 6 -0.000000261 0.000001890 0.000000095 18 6 -0.000000166 -0.000001161 -0.000001575 19 6 -0.000000098 -0.000000649 -0.000000575 20 6 -0.000000203 0.000002267 0.000000134 21 6 0.000000092 -0.000002367 0.000003456 22 6 0.000000487 -0.000002953 -0.000001251 23 6 0.000000099 0.000000993 -0.000000174 24 6 0.000000197 -0.000000218 -0.000000975 25 6 -0.000000553 0.000000271 0.000004570 26 6 0.000000442 -0.000001115 -0.000001134 27 6 -0.000000201 0.000001375 -0.000000804 28 6 0.000000018 -0.000000347 -0.000001030 29 6 -0.000000032 0.000002082 -0.000000038 30 6 0.000000133 0.000001283 -0.000000491 31 6 -0.000000511 0.000002036 -0.000000013 32 1 0.000000253 -0.000001411 -0.000002184 33 1 -0.000000047 -0.000001350 0.000001578 34 1 0.000000192 -0.000002600 0.000000782 35 1 0.000000011 0.000002016 -0.000002406 36 1 0.000000112 0.000001522 -0.000002830 37 1 0.000000207 0.000000730 -0.000004070 38 1 -0.000000185 0.000001606 0.000001711 39 1 -0.000000280 0.000002835 0.000000527 40 1 0.000000227 -0.000001630 -0.000000609 41 1 -0.000000337 0.000003440 0.000000303 42 1 0.000000061 -0.000003049 0.000002905 43 1 0.000000492 -0.000003644 -0.000001648 44 1 -0.000000485 0.000001069 0.000005769 45 1 0.000000312 -0.000002369 -0.000001810 46 1 -0.000000146 0.000001936 -0.000000277 47 1 0.000000168 -0.000000980 -0.000001153 48 1 -0.000000387 0.000003366 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000091 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 46 DE= -2.36D-11 DEPred=-1.60D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00084 0.00266 0.00410 0.00465 0.00568 Eigenvalues --- 0.00899 0.00944 0.01292 0.01421 0.01503 Eigenvalues --- 0.01590 0.01836 0.01942 0.02081 0.02101 Eigenvalues --- 0.02145 0.02152 0.02163 0.02185 0.02189 Eigenvalues --- 0.02199 0.02206 0.02209 0.02218 0.02237 Eigenvalues --- 0.02255 0.02273 0.02281 0.02310 0.02478 Eigenvalues --- 0.02497 0.02544 0.02660 0.02800 0.03987 Eigenvalues --- 0.04859 0.05034 0.05219 0.05488 0.05628 Eigenvalues --- 0.05648 0.05733 0.05958 0.06628 0.07057 Eigenvalues --- 0.07729 0.08165 0.08385 0.09255 0.12539 Eigenvalues --- 0.14306 0.14850 0.15899 0.15923 0.15979 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16021 0.16069 0.16209 0.16344 0.17076 Eigenvalues --- 0.17600 0.19387 0.20537 0.21176 0.22007 Eigenvalues --- 0.22455 0.22749 0.23413 0.23928 0.24002 Eigenvalues --- 0.24335 0.24389 0.24910 0.24945 0.25021 Eigenvalues --- 0.25294 0.25524 0.25983 0.26860 0.27698 Eigenvalues --- 0.28140 0.29199 0.29491 0.30758 0.31504 Eigenvalues --- 0.32678 0.32794 0.33728 0.34040 0.34457 Eigenvalues --- 0.34562 0.34572 0.34661 0.34971 0.35125 Eigenvalues --- 0.35337 0.35476 0.35503 0.35555 0.35628 Eigenvalues --- 0.35671 0.35722 0.35916 0.36074 0.36273 Eigenvalues --- 0.37100 0.39618 0.40437 0.42224 0.42361 Eigenvalues --- 0.42938 0.43183 0.44504 0.45809 0.46300 Eigenvalues --- 0.46707 0.46787 0.47313 0.47513 0.47654 Eigenvalues --- 0.48065 0.49027 0.49743 0.50528 0.52658 Eigenvalues --- 0.53177 0.53415 0.54710 0.56967 0.60714 Eigenvalues --- 0.63294 0.66180 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.23808055D-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: 0.34378 0.65622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89467 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 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0.00305 D80 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95434 0.00000 0.00003 0.00000 0.00003 -2.95431 D90 0.18743 0.00000 0.00003 0.00000 0.00003 0.18746 D91 0.19613 0.00000 0.00003 0.00000 0.00004 0.19616 D92 -2.94529 0.00000 0.00003 0.00000 0.00004 -2.94525 D93 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13299 0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 0.00000 0.02233 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 0.00000 -0.00000 3.13464 D106 -0.00439 -0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-3.108206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751458 -1.560124 2.612012 2 9 0 -3.552218 -0.911041 1.745659 3 9 0 -6.943064 -0.983054 -1.477826 4 8 0 -0.785007 0.298146 -1.230216 5 7 0 -2.192998 2.003647 0.779025 6 7 0 1.566534 -1.041446 0.239813 7 7 0 -1.985878 2.739955 -0.332024 8 7 0 -3.815973 3.469098 0.763761 9 7 0 8.688782 0.796552 -1.724878 10 6 0 -1.505402 -0.183536 -0.122281 11 6 0 -0.868993 -1.543420 0.285295 12 6 0 -1.379024 0.831679 1.039067 13 6 0 -2.976899 -0.398783 -0.489385 14 6 0 -0.780938 -2.493027 -0.912047 15 6 0 0.495682 -1.356651 0.897398 16 6 0 -3.934029 -0.757219 0.457705 17 6 0 -3.423572 -0.245648 -1.802504 18 6 0 2.664850 -0.936494 1.069397 19 6 0 -5.270647 -0.959335 0.161951 20 6 0 -4.756589 -0.439913 -2.153068 21 6 0 -3.293506 2.441122 1.410255 22 6 0 2.410093 -1.179596 2.391560 23 6 0 -5.655590 -0.793385 -1.159933 24 6 0 3.969126 -0.574428 0.483275 25 6 0 -2.982724 3.607689 -0.296092 26 6 0 5.153937 -0.668074 1.225150 27 6 0 4.027196 -0.127053 -0.842700 28 6 0 6.370085 -0.314338 0.662816 29 6 0 5.239212 0.227662 -1.415836 30 6 0 6.414220 0.135989 -0.662051 31 6 0 7.674201 0.501932 -1.251105 32 1 0 -1.523717 -1.975467 1.049600 33 1 0 -0.333133 1.138602 1.117558 34 1 0 -1.706405 0.406859 1.987948 35 1 0 -0.117201 -2.072656 -1.668195 36 1 0 -1.769025 -2.648659 -1.351114 37 1 0 -0.384573 -3.459306 -0.593058 38 1 0 -1.019289 1.235621 -1.346943 39 1 0 -2.698125 0.024357 -2.560898 40 1 0 -5.980150 -1.232976 0.932554 41 1 0 -5.100857 -0.322017 -3.173296 42 1 0 -3.660579 1.989020 2.321190 43 1 0 3.088555 -1.148505 3.231066 44 1 0 -3.105063 4.364412 -1.057471 45 1 0 5.132294 -1.031810 2.246755 46 1 0 3.108897 -0.059903 -1.414111 47 1 0 7.285564 -0.389883 1.238604 48 1 0 5.282082 0.576219 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437736 0.000000 3 F 8.733009 4.679089 0.000000 4 O 4.536144 4.239743 6.294796 0.000000 5 N 4.972939 3.358164 6.047883 2.988013 0.000000 6 N 2.561387 5.337247 8.681415 3.079811 4.868001 7 N 5.886513 4.483298 6.304550 2.865532 1.348881 8 N 7.040634 4.496589 5.884307 4.818468 2.186739 9 N 9.346853 12.837546 15.734759 9.499777 11.231195 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568450 2.873868 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827549 14 C 3.954432 4.152839 6.369609 2.809251 5.007366 15 C 1.745486 4.159761 7.817686 2.984167 4.305184 16 C 5.219145 1.352134 3.584909 3.725481 3.279758 17 C 6.216645 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253792 9.939946 4.325976 5.685722 19 C 6.529126 2.337405 2.342309 4.862135 4.316476 20 C 7.368815 4.107621 2.351941 4.143653 4.597843 21 C 5.815146 3.378821 5.777999 4.225755 1.341996 22 C 1.715946 6.003204 10.123849 5.050707 5.824238 23 C 7.474337 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633972 11.094538 5.128276 6.686233 25 C 7.007673 4.991192 6.177031 4.081130 2.086264 26 C 4.701166 8.725085 12.399304 6.498727 7.830363 27 C 4.971840 8.047469 11.021921 4.846469 6.772053 28 C 6.076209 9.999035 13.500720 7.426576 8.872032 29 C 6.289648 9.411745 12.242448 6.027490 7.950427 30 C 6.757452 10.306465 13.428879 7.223432 8.924632 31 C 8.191466 11.705109 14.694251 8.461688 10.185195 32 H 2.791068 2.394225 6.061525 3.303417 4.044069 33 H 3.269993 3.867565 7.411385 2.534284 2.078943 34 H 3.209294 2.280918 6.431643 3.349234 2.061067 35 H 4.397434 4.980270 6.914903 2.501698 5.187877 36 H 4.821214 3.973549 5.437001 3.109110 5.134316 37 H 3.894859 4.690120 7.066006 3.832070 5.915815 38 H 5.159948 4.537409 6.326987 0.973331 2.546998 39 H 6.416322 4.488973 4.495267 2.346423 3.915077 40 H 6.945656 2.580627 2.607603 5.831931 4.984156 41 H 8.321796 5.190506 2.589462 4.773545 5.430028 42 H 5.669838 2.958603 5.834419 4.872417 2.128915 43 H 2.452485 6.809016 11.083069 6.082789 6.621433 44 H 7.964797 5.990651 6.595631 4.684765 3.126946 45 H 4.427670 8.699795 12.636817 6.990891 8.064002 46 H 4.900801 7.421526 10.094464 3.914653 6.097392 47 H 6.778662 10.862147 14.497748 8.467737 9.786896 48 H 7.115444 9.888881 12.361812 6.193089 8.263584 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613452 10.939161 13.027076 0.000000 10 C 3.209971 2.970126 4.411977 10.365822 0.000000 11 C 2.487135 4.469432 5.834291 10.043273 1.555769 12 C 3.581023 2.426866 3.601456 10.440371 1.547696 13 C 4.646238 3.295233 4.151496 11.791665 1.531796 14 C 2.990735 5.401149 6.896862 10.057715 2.546041 15 C 1.295568 4.944876 6.472718 8.867891 2.533827 16 C 5.512210 4.080342 4.239029 12.904000 2.561977 17 C 5.450277 3.625342 4.532001 12.157357 2.550762 18 C 1.380407 6.091760 7.842431 6.862884 4.402050 19 C 6.838118 4.971767 4.699922 14.195384 3.854831 20 C 6.787460 4.593975 4.967195 13.508893 3.841881 21 C 6.092472 2.198801 1.321991 12.494355 3.526303 22 C 2.315317 6.488864 7.938764 7.763515 4.758427 23 C 7.360700 5.161077 5.025292 14.443270 4.321192 24 C 2.459639 6.863813 8.777046 5.388013 5.521770 25 C 6.526669 1.322102 1.355286 12.089995 4.072601 26 C 3.738951 8.063276 9.888800 4.831451 6.811545 27 C 2.839508 6.681137 8.776578 4.833391 5.579591 28 C 4.876650 8.952125 10.866478 3.508777 7.915603 29 C 4.223786 7.725814 9.861740 3.509797 6.879839 30 C 5.069494 8.800637 10.853543 2.596070 7.944423 31 C 6.473673 9.958443 12.036937 1.157859 9.274115 32 H 3.328334 4.935350 5.914341 10.939696 2.141181 33 H 3.021884 2.719777 4.205539 9.465273 2.158579 34 H 3.983177 3.302077 3.914871 11.045219 2.200462 35 H 2.745697 5.332780 7.092698 9.261798 2.808154 36 H 4.029905 5.488418 6.788935 11.017028 2.767013 37 H 3.216604 6.408055 7.849729 10.085590 3.494075 38 H 3.793325 2.056059 4.155109 9.725341 1.936520 39 H 5.212220 3.584641 4.916216 11.443639 2.722620 40 H 7.580832 5.773867 5.178963 15.045215 4.715652 41 H 7.524693 5.210719 5.614615 13.910545 4.717539 42 H 6.390506 3.226154 2.154151 13.049880 3.916036 43 H 3.357917 7.318853 8.665008 7.727042 5.768929 44 H 7.261548 2.101835 2.150317 12.339767 4.910940 45 H 4.091766 8.458409 10.125657 5.636079 7.098655 46 H 2.465314 5.913278 8.071605 5.653778 4.793315 47 H 5.842039 9.910722 11.762709 3.486958 8.898071 48 H 4.859231 7.871171 10.070636 3.488244 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063779 0.000000 15 C 1.507279 2.885027 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851133 4.491658 17 C 3.545278 3.662696 1.395439 3.581500 4.887162 18 C 3.670316 4.413647 5.877777 4.268767 2.216169 19 C 4.441951 4.372847 2.449436 4.864480 5.826602 20 C 4.719825 4.818155 2.436562 4.643405 6.142647 21 C 4.797955 2.528503 3.431317 6.004324 5.389253 22 C 3.914220 4.497986 6.158668 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168409 6.510609 24 C 4.938171 5.557765 7.015994 5.309525 3.584436 25 C 5.598196 3.472857 4.011136 6.515059 6.178058 26 C 6.158348 6.705481 8.314003 6.566644 4.720265 27 C 5.220262 5.804088 7.018263 5.359179 4.124493 28 C 7.352374 7.842424 9.418110 7.639634 5.970766 29 C 6.583369 7.084662 8.291877 6.625569 5.510188 30 C 7.534127 8.007025 9.407917 7.664498 6.299916 31 C 8.917968 9.344223 10.716223 8.976309 7.720202 32 H 1.095212 2.810893 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184323 2.638502 34 H 2.721006 1.089966 2.898342 4.204259 3.024641 35 H 2.159029 4.166129 3.517004 1.090422 2.733232 36 H 2.170126 4.240026 2.695084 1.092390 3.442962 37 H 2.162588 4.697374 4.012194 1.092042 2.723503 38 H 3.226431 2.446554 2.690524 3.761484 3.748610 39 H 3.728869 3.918104 2.132587 3.568128 4.905853 40 H 5.161322 5.044254 3.425975 5.658805 6.477108 41 H 5.600210 5.738210 3.423518 5.337437 6.997305 42 H 4.941250 2.861602 3.750780 6.231765 5.522246 43 H 4.949314 5.355862 7.154968 5.826328 3.494613 44 H 6.457980 4.455882 4.798664 7.242042 7.036863 45 H 6.334392 6.879562 8.581736 6.861450 4.839882 46 H 4.573009 5.191767 6.164971 4.615515 3.722032 47 H 8.290733 8.752550 10.406929 8.609122 6.866845 48 H 7.054400 7.520018 8.542397 6.965632 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629594 6.767125 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398089 4.190164 6.857586 4.126798 4.810224 22 C 6.645756 7.245280 1.368252 8.000840 8.518339 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744990 1.475048 9.253367 9.116277 25 C 4.530520 4.160749 7.376263 5.128558 4.793542 26 C 9.120748 9.105976 2.508358 10.482709 10.472963 27 C 8.091308 7.513271 2.483404 9.388925 8.886497 28 C 10.315666 10.099418 3.779040 11.669341 11.478146 29 C 9.414271 8.684318 3.762842 10.693714 10.045159 30 C 10.446910 9.911026 4.266838 11.764983 11.284581 31 C 11.800699 11.136584 5.705032 13.103477 12.499006 32 H 2.764791 3.838778 4.315548 3.982452 4.802757 33 H 4.122620 4.471435 3.646402 5.449181 5.723257 34 H 2.942622 4.212120 4.664355 4.231379 5.212356 35 H 4.562675 3.779959 4.065106 5.580943 4.942153 36 H 3.396559 2.952243 5.333820 4.171875 3.800951 37 H 4.583014 4.585398 4.292706 5.540182 5.537589 38 H 3.965334 2.860468 4.912196 5.016836 4.174287 39 H 3.354143 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870414 3.399835 1.083183 42 H 3.330041 4.696250 7.080725 3.993423 5.207681 43 H 7.560511 8.280084 2.212982 8.906824 9.541347 44 H 5.405002 4.680725 8.118810 5.875289 5.197058 45 H 9.245232 9.498284 2.735605 10.610035 10.839686 46 H 7.320707 6.546641 2.670843 8.573781 7.909257 47 H 11.252733 11.133497 4.656008 12.615146 12.510772 48 H 9.752986 8.767687 4.633069 10.977090 10.094092 21 22 23 24 25 21 C 0.000000 22 C 6.826683 0.000000 23 C 4.758923 8.821422 0.000000 24 C 7.918249 2.537393 9.766434 0.000000 25 C 2.090236 7.695716 5.221100 8.150199 0.000000 26 C 9.003369 3.025037 11.070239 1.401045 9.316737 27 C 8.078615 3.766073 9.710869 1.400616 7.961537 28 C 10.076518 4.406672 12.172458 2.421670 10.187092 29 C 9.257077 4.947782 10.945535 2.421382 8.959835 30 C 10.190586 5.204645 12.115772 2.791943 10.024429 31 C 11.451371 6.618714 13.392889 4.230154 11.141267 32 H 4.771633 4.231918 4.832362 5.696925 5.925472 33 H 3.247466 3.810828 6.103121 4.673994 3.887818 34 H 2.644021 4.430045 5.190934 5.953035 4.134144 35 H 6.319807 4.864811 5.706892 4.855057 6.508472 36 H 5.987911 5.799205 4.310914 6.371326 6.459724 37 H 6.876788 4.681365 5.933978 5.332514 7.535317 38 H 3.771928 5.618749 5.064299 5.613400 3.253625 39 H 4.686714 7.215970 3.373129 7.353759 4.248601 40 H 4.576598 8.516321 2.162656 9.981163 5.824618 41 H 5.648929 9.387089 2.140922 9.782577 5.311062 42 H 1.081176 6.848221 4.882629 8.256004 3.151150 43 H 7.545296 1.079838 9.791172 2.941994 8.480723 44 H 3.134362 8.546858 5.754873 8.764143 1.080414 45 H 9.151781 2.730053 11.315512 2.161486 9.687339 46 H 7.431214 4.028048 8.798797 2.145880 7.197851 47 H 10.952661 5.071802 13.167736 3.406368 11.125359 48 H 9.584122 5.889879 11.097349 3.406282 9.060908 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806700 6.148990 8.075956 7.527906 8.390402 33 H 5.777854 4.945399 6.873933 6.188612 7.049753 34 H 6.985817 6.416527 8.216191 7.736889 8.546369 35 H 6.174884 4.652187 7.114083 5.834922 6.967776 36 H 7.647696 6.341385 8.703452 7.575803 8.671480 37 H 6.463123 5.534433 7.556020 6.774781 7.691196 38 H 6.953304 5.251491 7.813088 6.339524 7.545550 39 H 8.744627 6.942988 9.630134 8.022084 9.308755 40 H 11.152247 10.223579 12.387290 11.555193 12.571286 41 H 11.163642 9.422901 12.095384 10.502754 11.794623 42 H 9.271308 8.578453 10.424485 9.811933 10.669350 43 H 2.918958 4.303485 4.249727 5.302156 5.278857 44 H 9.937171 8.431400 10.706471 9.320304 10.423659 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374563 3.334597 0.000000 34 H 9.924529 2.566972 1.782948 0.000000 35 H 8.216350 3.061723 4.256669 4.694779 0.000000 36 H 9.955438 2.505352 4.743361 4.526527 1.777876 37 H 9.003792 2.489529 4.906080 4.832811 1.774882 38 H 8.724921 4.038435 2.560076 3.504351 3.444076 39 H 10.465600 4.291180 4.512845 4.671382 3.443189 40 H 13.936268 4.519379 6.127594 4.697638 6.468626 41 H 12.945108 5.776044 6.578452 6.220289 5.492440 42 H 11.977060 4.679773 3.639208 2.536351 6.705813 43 H 6.621325 5.168725 4.626633 5.191931 5.927368 44 H 11.452021 6.865455 4.777049 5.185851 7.122931 45 H 4.587883 6.828335 5.988044 6.993180 6.630792 46 H 4.602633 5.585730 4.437717 5.914306 3.810964 47 H 2.673017 8.952834 7.771452 9.058246 8.129092 48 H 2.673021 8.063405 6.671922 8.275782 6.063576 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955977 4.797244 0.000000 39 H 3.077632 4.621778 2.399862 0.000000 40 H 4.995285 6.212449 5.991679 4.955479 0.000000 41 H 4.453619 6.224432 4.735082 2.503623 4.296627 42 H 6.210624 6.993519 4.582491 5.349859 4.205945 43 H 6.844189 5.659183 6.596712 8.270920 9.355838 44 H 7.145236 8.296223 3.771417 4.611070 6.599778 45 H 7.949029 6.662815 7.476489 9.249026 11.191694 46 H 5.522658 4.943117 4.327218 5.919775 9.460112 47 H 9.684745 8.462113 8.848610 10.690270 13.296001 48 H 7.829886 7.198164 6.429647 8.000156 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132264 0.000000 43 H 10.429066 7.498183 0.000000 44 H 5.515662 4.167306 9.335133 0.000000 45 H 11.601644 9.297611 2.271421 10.387068 0.000000 46 H 8.400209 7.998523 4.771073 7.636430 4.294261 47 H 13.148875 11.253854 4.707472 11.655060 2.462724 48 H 10.447374 10.229926 6.321821 9.306473 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463368492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000520 -0.000003102 -0.000001906 2 9 0.000000237 -0.000002403 -0.000000640 3 9 -0.000000187 0.000001227 -0.000000344 4 8 -0.000000176 0.000001423 0.000000553 5 7 -0.000000185 -0.000001160 0.000002873 6 7 0.000000045 -0.000000201 -0.000001496 7 7 -0.000000121 0.000000127 0.000003800 8 7 -0.000000189 -0.000001267 0.000004784 9 7 -0.000000278 0.000002722 0.000000115 10 6 -0.000000139 -0.000000043 0.000000152 11 6 0.000000090 -0.000000382 -0.000001701 12 6 0.000000005 -0.000001350 0.000001252 13 6 -0.000000188 0.000000285 0.000000003 14 6 0.000000061 0.000001020 -0.000002828 15 6 0.000000120 -0.000001113 -0.000001503 16 6 0.000000219 -0.000000828 -0.000000522 17 6 -0.000000018 0.000001909 0.000000400 18 6 0.000000241 -0.000001164 -0.000001042 19 6 0.000000143 -0.000000622 -0.000000457 20 6 -0.000000242 0.000002244 0.000000010 21 6 0.000000168 -0.000002034 0.000003325 22 6 0.000000309 -0.000002756 -0.000001513 23 6 -0.000000046 0.000000923 -0.000000006 24 6 0.000000084 -0.000000285 -0.000001069 25 6 -0.000000476 0.000000195 0.000004805 26 6 0.000000285 -0.000001092 -0.000001202 27 6 -0.000000067 0.000001332 -0.000000605 28 6 0.000000111 -0.000000239 -0.000001150 29 6 0.000000014 0.000002051 -0.000000111 30 6 0.000000020 0.000001303 -0.000000492 31 6 -0.000000420 0.000002030 -0.000000026 32 1 0.000000301 -0.000001425 -0.000002132 33 1 0.000000034 -0.000001386 0.000001549 34 1 0.000000206 -0.000002548 0.000000763 35 1 -0.000000023 0.000001990 -0.000002394 36 1 0.000000074 0.000001489 -0.000002882 37 1 0.000000204 0.000000670 -0.000004051 38 1 -0.000000209 0.000001554 0.000001716 39 1 -0.000000304 0.000002887 0.000000423 40 1 0.000000208 -0.000001618 -0.000000715 41 1 -0.000000358 0.000003450 0.000000245 42 1 0.000000089 -0.000003097 0.000002896 43 1 0.000000413 -0.000003690 -0.000001697 44 1 -0.000000466 0.000001050 0.000005742 45 1 0.000000306 -0.000002332 -0.000001680 46 1 -0.000000189 0.000001895 -0.000000330 47 1 0.000000123 -0.000000938 -0.000001144 48 1 -0.000000352 0.000003298 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005742 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000063 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 47 DE= 1.00D-11 DEPred=-3.11D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00069 0.00278 0.00342 0.00473 0.00567 Eigenvalues --- 0.00905 0.00943 0.01295 0.01418 0.01504 Eigenvalues --- 0.01594 0.01837 0.01940 0.02083 0.02102 Eigenvalues --- 0.02146 0.02152 0.02172 0.02186 0.02190 Eigenvalues --- 0.02200 0.02206 0.02209 0.02220 0.02237 Eigenvalues --- 0.02255 0.02273 0.02281 0.02314 0.02487 Eigenvalues --- 0.02501 0.02578 0.02685 0.02807 0.03972 Eigenvalues --- 0.04870 0.05095 0.05196 0.05594 0.05649 Eigenvalues --- 0.05706 0.05737 0.06057 0.06722 0.07026 Eigenvalues --- 0.07702 0.08169 0.08386 0.09270 0.12540 Eigenvalues --- 0.14407 0.15190 0.15901 0.15940 0.15985 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16064 0.16207 0.16381 0.17073 Eigenvalues --- 0.17618 0.19404 0.20579 0.21779 0.22031 Eigenvalues --- 0.22518 0.22780 0.23409 0.23946 0.24075 Eigenvalues --- 0.24341 0.24384 0.24910 0.24943 0.25025 Eigenvalues --- 0.25260 0.25524 0.25984 0.26909 0.27728 Eigenvalues --- 0.28245 0.29182 0.29463 0.30806 0.31513 Eigenvalues --- 0.32657 0.32846 0.33934 0.34038 0.34463 Eigenvalues --- 0.34565 0.34574 0.34657 0.34976 0.35157 Eigenvalues --- 0.35359 0.35477 0.35503 0.35561 0.35628 Eigenvalues --- 0.35685 0.35731 0.35919 0.36071 0.36302 Eigenvalues --- 0.37144 0.39643 0.40438 0.42244 0.42415 Eigenvalues --- 0.43048 0.43418 0.44494 0.45821 0.46368 Eigenvalues --- 0.46716 0.46846 0.47338 0.47516 0.47651 Eigenvalues --- 0.48048 0.48935 0.49790 0.50598 0.52712 Eigenvalues --- 0.53162 0.53424 0.54737 0.56985 0.60846 Eigenvalues --- 0.63165 0.66050 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.22063948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37418 0.62582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.024311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560132 2.612005 2 9 0 -3.552216 -0.911045 1.745657 3 9 0 -6.943068 -0.983050 -1.477822 4 8 0 -0.785009 0.298145 -1.230221 5 7 0 -2.192994 2.003644 0.779028 6 7 0 1.566533 -1.041450 0.239808 7 7 0 -1.985880 2.739952 -0.332022 8 7 0 -3.815956 3.469109 0.763783 9 7 0 8.688781 0.796559 -1.724871 10 6 0 -1.505402 -0.183538 -0.122285 11 6 0 -0.868994 -1.543424 0.285286 12 6 0 -1.379022 0.831674 1.039064 13 6 0 -2.976900 -0.398783 -0.489387 14 6 0 -0.780938 -2.493026 -0.912059 15 6 0 0.495680 -1.356657 0.897391 16 6 0 -3.934029 -0.757219 0.457704 17 6 0 -3.423576 -0.245647 -1.802505 18 6 0 2.664848 -0.936498 1.069395 19 6 0 -5.270648 -0.959334 0.161952 20 6 0 -4.756594 -0.439910 -2.153067 21 6 0 -3.293491 2.441128 1.410270 22 6 0 2.410088 -1.179602 2.391556 23 6 0 -5.655593 -0.793383 -1.159931 24 6 0 3.969124 -0.574430 0.483274 25 6 0 -2.982718 3.607694 -0.296079 26 6 0 5.153930 -0.668041 1.225162 27 6 0 4.027200 -0.127086 -0.842711 28 6 0 6.370078 -0.314304 0.662830 29 6 0 5.239216 0.227630 -1.415845 30 6 0 6.414219 0.135991 -0.662047 31 6 0 7.674200 0.501936 -1.251099 32 1 0 -1.523719 -1.975473 1.049589 33 1 0 -0.333129 1.138596 1.117554 34 1 0 -1.706401 0.406852 1.987945 35 1 0 -0.117200 -2.072653 -1.668205 36 1 0 -1.769024 -2.648656 -1.351128 37 1 0 -0.384574 -3.459307 -0.593073 38 1 0 -1.019291 1.235620 -1.346947 39 1 0 -2.698130 0.024359 -2.560900 40 1 0 -5.980150 -1.232976 0.932556 41 1 0 -5.100864 -0.322012 -3.173294 42 1 0 -3.660558 1.989027 2.321208 43 1 0 3.088549 -1.148514 3.231064 44 1 0 -3.105060 4.364419 -1.057455 45 1 0 5.132283 -1.031749 2.246776 46 1 0 3.108905 -0.059961 -1.414131 47 1 0 7.285553 -0.389822 1.238628 48 1 0 5.282090 0.576162 -2.441621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733004 4.679089 0.000000 4 O 4.536144 4.239743 6.294796 0.000000 5 N 4.972934 3.358164 6.047885 2.988014 0.000000 6 N 2.561387 5.337245 8.681416 3.079813 4.867998 7 N 5.886511 4.483295 6.304547 2.865532 1.348880 8 N 7.040626 4.496596 5.884330 4.818476 2.186739 9 N 9.346853 12.837542 15.734762 9.499778 11.231188 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349562 2.386459 3.818173 12 C 3.568445 2.873868 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954433 4.152842 6.369612 2.809249 5.007366 15 C 1.745486 4.159758 7.817685 2.984169 4.305183 16 C 5.219140 1.352134 3.584909 3.725481 3.279759 17 C 6.216642 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253788 9.939946 4.325977 5.685716 19 C 6.529121 2.337405 2.342309 4.862135 4.316477 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815137 3.378828 5.778017 4.225760 1.341996 22 C 1.715946 6.003198 10.123846 5.050708 5.824231 23 C 7.474332 3.588939 1.339634 4.991890 4.855153 24 C 3.982023 7.633968 11.094539 5.128277 6.686227 25 C 7.007668 4.991194 6.177039 4.081136 2.086264 26 C 4.701167 8.725076 12.399303 6.498724 7.830341 27 C 4.971841 8.047471 11.021925 4.846477 6.772065 28 C 6.076209 9.999027 13.500721 7.426574 8.872012 29 C 6.289649 9.411746 12.242453 6.027497 7.950437 30 C 6.757453 10.306462 13.428881 7.223434 8.924626 31 C 8.191467 11.705105 14.694254 8.461689 10.185188 32 H 2.791068 2.394226 6.061522 3.303417 4.044071 33 H 3.269990 3.867565 7.411386 2.534284 2.078943 34 H 3.209287 2.280918 6.431644 3.349234 2.061067 35 H 4.397435 4.980274 6.914908 2.501695 5.187877 36 H 4.821215 3.973556 5.437005 3.109106 5.134317 37 H 3.894862 4.690123 7.066008 3.832068 5.915816 38 H 5.159948 4.537409 6.326986 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346423 3.915080 40 H 6.945650 2.580627 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773546 5.430031 42 H 5.669826 2.958616 5.834444 4.872424 2.128915 43 H 2.452485 6.809008 11.083065 6.082790 6.621426 44 H 7.964793 5.990652 6.595638 4.684770 3.126946 45 H 4.427669 8.699783 12.636816 6.990885 8.063969 46 H 4.900803 7.421532 10.094470 3.914668 6.097422 47 H 6.778662 10.862136 14.497747 8.467732 9.786867 48 H 7.115446 9.888885 12.361818 6.193099 8.263605 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613452 10.939159 13.027063 0.000000 10 C 3.209971 2.970125 4.411985 10.365821 0.000000 11 C 2.487135 4.469431 5.834298 10.043272 1.555769 12 C 3.581019 2.426866 3.601457 10.440365 1.547696 13 C 4.646239 3.295230 4.151510 11.791666 1.531797 14 C 2.990735 5.401147 6.896871 10.057714 2.546041 15 C 1.295568 4.944876 6.472718 8.867891 2.533827 16 C 5.512209 4.080338 4.239042 12.903999 2.561977 17 C 5.450279 3.625340 4.532020 12.157361 2.550762 18 C 1.380407 6.091759 7.842422 6.862884 4.402049 19 C 6.838118 4.971763 4.699940 14.195384 3.854831 20 C 6.787462 4.593972 4.967217 13.508898 3.841881 21 C 6.092468 2.198801 1.321991 12.494341 3.526309 22 C 2.315317 6.488862 7.938752 7.763516 4.758425 23 C 7.360701 5.161073 5.025313 14.443273 4.321192 24 C 2.459639 6.863812 8.777036 5.388013 5.521769 25 C 6.526669 1.322102 1.355286 12.089989 4.072605 26 C 3.738954 8.063258 9.888769 4.831451 6.811539 27 C 2.839505 6.681156 8.776591 4.833390 5.579596 28 C 4.876651 8.952109 10.866448 3.508777 7.915598 29 C 4.223784 7.725830 9.861750 3.509797 6.879843 30 C 5.069494 8.800636 10.853532 2.596070 7.944422 31 C 6.473673 9.958442 12.036925 1.157859 9.274114 32 H 3.328334 4.935350 5.914348 10.939696 2.141181 33 H 3.021880 2.719779 4.205535 9.465265 2.158579 34 H 3.983172 3.302077 3.914871 11.045211 2.200462 35 H 2.745697 5.332777 7.092707 9.261797 2.808154 36 H 4.029905 5.488415 6.788949 11.017027 2.767012 37 H 3.216604 6.408053 7.849738 10.085590 3.494075 38 H 3.793327 2.056060 4.155116 9.725342 1.936520 39 H 5.212223 3.584640 4.916234 11.443644 2.722620 40 H 7.580831 5.773864 5.178978 15.045214 4.715652 41 H 7.524696 5.210717 5.614639 13.910551 4.717539 42 H 6.390501 3.226154 2.154151 13.049863 3.916044 43 H 3.357917 7.318852 8.664993 7.727044 5.768927 44 H 7.261549 2.101835 2.150317 12.339763 4.910943 45 H 4.091771 8.458380 10.125611 5.636078 7.098647 46 H 2.465309 5.913317 8.071639 5.653777 4.793326 47 H 5.842042 9.910697 11.762667 3.486958 8.898064 48 H 4.859228 7.871200 10.070661 3.488244 7.212941 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851137 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413641 5.877777 4.268768 2.216169 19 C 4.441951 4.372847 2.449436 4.864484 5.826601 20 C 4.719825 4.818156 2.436562 4.643407 6.142647 21 C 4.797960 2.528503 3.431329 6.004332 5.389251 22 C 3.914220 4.497980 6.158666 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168412 6.510608 24 C 4.938171 5.557759 7.015994 5.309525 3.584436 25 C 5.598199 3.472857 4.011142 6.515064 6.178059 26 C 6.158351 6.705463 8.314000 6.566654 4.720267 27 C 5.220260 5.804096 7.018268 5.359168 4.124492 28 C 7.352376 7.842408 9.418107 7.639642 5.970768 29 C 6.583367 7.084668 8.291881 6.625559 5.510187 30 C 7.534127 8.007019 9.407918 7.664498 6.299916 31 C 8.917968 9.344217 10.716223 8.976308 7.720202 32 H 1.095212 2.810894 2.639344 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184321 2.638500 34 H 2.721005 1.089966 2.898343 4.204259 3.024637 35 H 2.159029 4.166127 3.517007 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723503 38 H 3.226431 2.446555 2.690523 3.761481 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905854 40 H 5.161322 5.044254 3.425975 5.658810 6.477106 41 H 5.600210 5.738211 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750796 6.231776 5.522243 43 H 4.949314 5.355856 7.154966 5.826330 3.494613 44 H 6.457984 4.455882 4.798669 7.242047 7.036864 45 H 6.334397 6.879536 8.581731 6.861469 4.839886 46 H 4.573004 5.191789 6.164980 4.615492 3.722029 47 H 8.290736 8.752527 10.406924 8.609135 6.866847 48 H 7.054396 7.520031 8.542404 6.965615 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398102 4.190180 6.857576 4.126813 4.810241 22 C 6.645752 7.245279 1.368252 8.000835 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905308 7.744992 1.475048 9.253366 9.116279 25 C 4.530525 4.160759 7.376259 5.128563 4.793552 26 C 9.120743 9.105977 2.508359 10.482705 10.472964 27 C 8.091311 7.513277 2.483405 9.388928 8.886503 28 C 10.315661 10.099419 3.779041 11.669338 11.478148 29 C 9.414274 8.684324 3.762842 10.693717 10.045165 30 C 10.446909 9.911030 4.266838 11.764983 11.284585 31 C 11.800698 11.136587 5.705032 13.103477 12.499010 32 H 2.764790 3.838776 4.315548 3.982450 4.802753 33 H 4.122620 4.471436 3.646395 5.449181 5.723258 34 H 2.942622 4.212120 4.664347 4.231379 5.212357 35 H 4.562679 3.779962 4.065106 5.580948 4.942157 36 H 3.396565 2.952243 5.333820 4.171881 3.800952 37 H 4.583017 4.585398 4.292708 5.540185 5.537590 38 H 3.965333 2.860467 4.912197 5.016835 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330061 4.696269 7.080713 3.993445 5.207703 43 H 7.560506 8.280083 2.212982 8.906818 9.541345 44 H 5.405005 4.680733 8.118808 5.875294 5.197067 45 H 9.245224 9.498283 2.735606 10.610029 10.839686 46 H 7.320714 6.546650 2.670843 8.573787 7.909265 47 H 11.252726 11.133496 4.656008 12.615140 12.510772 48 H 9.752992 8.767695 4.633069 10.977096 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758941 8.821419 0.000000 24 C 7.918237 2.537394 9.766434 0.000000 25 C 2.090236 7.695710 5.221109 8.150194 0.000000 26 C 9.003339 3.025036 11.070238 1.401045 9.316713 27 C 8.078624 3.766076 9.710873 1.400617 7.961555 28 C 10.076489 4.406672 12.172458 2.421670 10.187069 29 C 9.257083 4.947785 10.945539 2.421382 8.959851 30 C 10.190574 5.204647 12.115774 2.791944 10.024425 31 C 11.451358 6.618715 13.392891 4.230154 11.141261 32 H 4.771640 4.231918 4.832359 5.696926 5.925476 33 H 3.247463 3.810822 6.103122 4.673986 3.887818 34 H 2.644020 4.430036 5.190935 5.953027 4.134144 35 H 6.319814 4.864811 5.706897 4.855057 6.508477 36 H 5.987923 5.799206 4.310918 6.371326 6.459729 37 H 6.876795 4.681368 5.933980 5.332516 7.535321 38 H 3.771933 5.618750 5.064298 5.613402 3.253630 39 H 4.686728 7.215971 3.373129 7.353762 4.248611 40 H 4.576612 8.516315 2.162656 9.981161 5.824622 41 H 5.648947 9.387088 2.140922 9.782581 5.311073 42 H 1.081176 6.848205 4.882653 8.255989 3.151150 43 H 7.545280 1.079838 9.791168 2.941995 8.480716 44 H 3.134362 8.546854 5.754880 8.764140 1.080414 45 H 9.151737 2.730049 11.315509 2.161486 9.687301 46 H 7.431243 4.028052 8.798804 2.145880 7.197890 47 H 10.952621 5.071800 13.167734 3.406368 11.125325 48 H 9.584141 5.889882 11.097355 3.406282 9.060938 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148987 8.075958 7.527903 8.390402 33 H 5.777832 4.945408 6.873913 6.188619 7.049745 34 H 6.985798 6.416532 8.216173 7.736892 8.546361 35 H 6.174894 4.652174 7.114090 5.834911 6.967775 36 H 7.647706 6.341374 8.703460 7.575794 8.671480 37 H 6.463140 5.534417 7.556034 6.774768 7.691197 38 H 6.953297 5.251504 7.813082 6.339536 7.545552 39 H 8.744629 6.942995 9.630136 8.022091 9.308760 40 H 11.152242 10.223581 12.387285 11.555195 12.571285 41 H 11.163645 9.422907 12.095388 10.502762 11.794629 42 H 9.271275 8.578458 10.424453 9.811935 10.669334 43 H 2.918955 4.303490 4.249725 5.302160 5.278859 44 H 9.937148 8.431421 10.706450 9.320322 10.423657 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374555 3.334599 0.000000 34 H 9.924521 2.566975 1.782948 0.000000 35 H 8.216349 3.061723 4.256665 4.694777 0.000000 36 H 9.955437 2.505353 4.743360 4.526528 1.777876 37 H 9.003793 2.489529 4.906078 4.832811 1.774882 38 H 8.724922 4.038435 2.560078 3.504352 3.444073 39 H 10.465605 4.291177 4.512846 4.671382 3.443191 40 H 13.936267 4.519377 6.127594 4.697638 6.468632 41 H 12.945114 5.776040 6.578453 6.220290 5.492444 42 H 11.977043 4.679782 3.639203 2.536350 6.705822 43 H 6.621327 5.168725 4.626627 5.191922 5.927369 44 H 11.452018 6.865458 4.777049 5.185851 7.122936 45 H 4.587883 6.828341 5.988011 6.993152 6.630809 46 H 4.602632 5.585724 4.437744 5.914322 3.810936 47 H 2.673017 8.952838 7.771425 9.058223 8.129105 48 H 2.673021 8.063401 6.671937 8.275792 6.063557 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077628 4.621776 2.399861 0.000000 40 H 4.995292 6.212452 5.991679 4.955479 0.000000 41 H 4.453619 6.224432 4.735081 2.503623 4.296627 42 H 6.210641 6.993529 4.582497 5.349876 4.205967 43 H 6.844190 5.659185 6.596714 8.270921 9.355831 44 H 7.145240 8.296227 3.771422 4.611080 6.599782 45 H 7.949047 6.662845 7.476476 9.249027 11.191686 46 H 5.522636 4.943084 4.327245 5.919785 9.460117 47 H 9.684758 8.462135 8.848599 10.690271 13.295994 48 H 7.829869 7.198140 6.429666 8.000165 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429065 7.498163 0.000000 44 H 5.515673 4.167306 9.335128 0.000000 45 H 11.601647 9.297564 2.271411 10.387031 0.000000 46 H 8.400217 7.998547 4.771080 7.636473 4.294261 47 H 13.148878 11.253811 4.707468 11.655026 2.462723 48 H 10.447382 10.229941 6.321826 9.306508 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460946986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000410 -0.000003256 -0.000001896 2 9 0.000000309 -0.000002395 -0.000000537 3 9 -0.000000079 0.000001244 -0.000000282 4 8 -0.000000274 0.000001490 0.000000547 5 7 -0.000000101 -0.000001138 0.000002749 6 7 0.000000032 -0.000000312 -0.000001252 7 7 -0.000000226 0.000000369 0.000003617 8 7 -0.000000281 -0.000001326 0.000004780 9 7 -0.000000297 0.000002717 0.000000126 10 6 0.000000044 0.000000053 0.000000037 11 6 0.000000262 -0.000000459 -0.000001595 12 6 0.000000002 -0.000001472 0.000001189 13 6 0.000000099 0.000000369 -0.000000051 14 6 0.000000097 0.000001069 -0.000002795 15 6 0.000000192 -0.000000921 -0.000001630 16 6 0.000000130 -0.000000883 -0.000000289 17 6 -0.000000273 0.000001910 0.000000122 18 6 0.000000254 -0.000001154 -0.000001386 19 6 -0.000000046 -0.000000631 -0.000000515 20 6 -0.000000189 0.000002209 0.000000146 21 6 -0.000000101 -0.000001843 0.000003514 22 6 0.000000278 -0.000002593 -0.000001587 23 6 -0.000000037 0.000000973 -0.000000272 24 6 0.000000147 -0.000000333 -0.000000983 25 6 -0.000000127 -0.000000054 0.000004792 26 6 0.000000193 -0.000001114 -0.000001328 27 6 -0.000000073 0.000001355 -0.000000446 28 6 0.000000061 -0.000000301 -0.000001101 29 6 -0.000000124 0.000002107 -0.000000185 30 6 -0.000000112 0.000001250 -0.000000371 31 6 -0.000000175 0.000002100 -0.000000137 32 1 0.000000257 -0.000001452 -0.000002091 33 1 0.000000050 -0.000001405 0.000001519 34 1 0.000000162 -0.000002560 0.000000845 35 1 -0.000000049 0.000001975 -0.000002382 36 1 0.000000008 0.000001472 -0.000002927 37 1 0.000000187 0.000000655 -0.000004044 38 1 -0.000000235 0.000001499 0.000001776 39 1 -0.000000306 0.000002886 0.000000452 40 1 0.000000202 -0.000001614 -0.000000701 41 1 -0.000000315 0.000003435 0.000000336 42 1 0.000000110 -0.000003135 0.000002965 43 1 0.000000483 -0.000003696 -0.000001588 44 1 -0.000000484 0.000001006 0.000005786 45 1 0.000000308 -0.000002397 -0.000001672 46 1 -0.000000188 0.000001931 -0.000000323 47 1 0.000000143 -0.000000979 -0.000001172 48 1 -0.000000329 0.000003348 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005786 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000038 Search for a local minimum. Step number 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 48 DE= 1.59D-11 DEPred=-2.02D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00266 0.00310 0.00469 0.00567 Eigenvalues --- 0.00906 0.00922 0.01277 0.01417 0.01503 Eigenvalues --- 0.01593 0.01839 0.01943 0.02082 0.02101 Eigenvalues --- 0.02146 0.02153 0.02172 0.02186 0.02189 Eigenvalues --- 0.02200 0.02206 0.02209 0.02219 0.02237 Eigenvalues --- 0.02257 0.02273 0.02281 0.02312 0.02487 Eigenvalues --- 0.02500 0.02548 0.02662 0.02803 0.03984 Eigenvalues --- 0.04860 0.05066 0.05190 0.05519 0.05624 Eigenvalues --- 0.05647 0.05732 0.05968 0.06654 0.07035 Eigenvalues --- 0.07688 0.08160 0.08385 0.09255 0.12535 Eigenvalues --- 0.14355 0.15010 0.15860 0.15925 0.15984 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16017 0.16070 0.16200 0.16353 0.17065 Eigenvalues --- 0.17617 0.19345 0.20557 0.21463 0.22010 Eigenvalues --- 0.22467 0.22754 0.23410 0.23927 0.24023 Eigenvalues --- 0.24345 0.24399 0.24906 0.24945 0.25021 Eigenvalues --- 0.25269 0.25560 0.25981 0.26943 0.27715 Eigenvalues --- 0.28147 0.29191 0.29468 0.30698 0.31521 Eigenvalues --- 0.32527 0.32769 0.33905 0.34042 0.34445 Eigenvalues --- 0.34562 0.34572 0.34651 0.34983 0.35155 Eigenvalues --- 0.35366 0.35476 0.35503 0.35549 0.35630 Eigenvalues --- 0.35669 0.35723 0.35919 0.36071 0.36291 Eigenvalues --- 0.37106 0.39655 0.40467 0.42265 0.42432 Eigenvalues --- 0.42989 0.43298 0.44489 0.45837 0.46296 Eigenvalues --- 0.46713 0.46816 0.47324 0.47517 0.47644 Eigenvalues --- 0.48040 0.48839 0.49795 0.50559 0.52668 Eigenvalues --- 0.53156 0.53293 0.54731 0.56983 0.60913 Eigenvalues --- 0.63315 0.65841 1.29042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.05100378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70600 0.29400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.885924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560124 2.612008 2 9 0 -3.552216 -0.911046 1.745657 3 9 0 -6.943065 -0.983049 -1.477826 4 8 0 -0.785008 0.298152 -1.230215 5 7 0 -2.193000 2.003645 0.779032 6 7 0 1.566536 -1.041448 0.239809 7 7 0 -1.985884 2.739955 -0.332016 8 7 0 -3.815976 3.469094 0.763774 9 7 0 8.688786 0.796544 -1.724877 10 6 0 -1.505402 -0.183534 -0.122282 11 6 0 -0.868992 -1.543419 0.285290 12 6 0 -1.379024 0.831677 1.039069 13 6 0 -2.976899 -0.398781 -0.489386 14 6 0 -0.780937 -2.493022 -0.912055 15 6 0 0.495682 -1.356651 0.897393 16 6 0 -3.934028 -0.757220 0.457703 17 6 0 -3.423573 -0.245642 -1.802504 18 6 0 2.664851 -0.936494 1.069395 19 6 0 -5.270647 -0.959335 0.161950 20 6 0 -4.756591 -0.439906 -2.153068 21 6 0 -3.293507 2.441118 1.410265 22 6 0 2.410091 -1.179593 2.391558 23 6 0 -5.655590 -0.793382 -1.159934 24 6 0 3.969127 -0.574430 0.483274 25 6 0 -2.982730 3.607688 -0.296081 26 6 0 5.153934 -0.668049 1.225159 27 6 0 4.027203 -0.127082 -0.842710 28 6 0 6.370082 -0.314315 0.662825 29 6 0 5.239219 0.227631 -1.415846 30 6 0 6.414223 0.135984 -0.662051 31 6 0 7.674204 0.501925 -1.251104 32 1 0 -1.523717 -1.975469 1.049593 33 1 0 -0.333133 1.138602 1.117559 34 1 0 -1.706404 0.406854 1.987949 35 1 0 -0.117200 -2.072649 -1.668203 36 1 0 -1.769023 -2.648654 -1.351123 37 1 0 -0.384571 -3.459303 -0.593070 38 1 0 -1.019291 1.235627 -1.346940 39 1 0 -2.698127 0.024366 -2.560898 40 1 0 -5.980149 -1.232979 0.932552 41 1 0 -5.100859 -0.322007 -3.173295 42 1 0 -3.660577 1.989013 2.321200 43 1 0 3.088552 -1.148502 3.231066 44 1 0 -3.105073 4.364412 -1.057458 45 1 0 5.132288 -1.031761 2.246772 46 1 0 3.108907 -0.059952 -1.414129 47 1 0 7.285558 -0.389838 1.238621 48 1 0 5.282093 0.576166 -2.441621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733006 4.679090 0.000000 4 O 4.536142 4.239743 6.294796 0.000000 5 N 4.972933 3.358163 6.047881 2.988013 0.000000 6 N 2.561387 5.337247 8.681416 3.079814 4.868004 7 N 5.886509 4.483295 6.304545 2.865531 1.348880 8 N 7.040627 4.496587 5.884304 4.818469 2.186739 9 N 9.346853 12.837547 15.734762 9.499782 11.231203 10 C 3.803254 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818172 12 C 3.568444 2.873868 6.370756 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827548 14 C 3.954434 4.152839 6.369610 2.809252 5.007366 15 C 1.745486 4.159759 7.817685 2.984168 4.305184 16 C 5.219142 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754134 3.638397 18 C 2.535675 6.253790 9.939947 4.325977 5.685722 19 C 6.529123 2.337405 2.342309 4.862135 4.316474 20 C 7.368813 4.107621 2.351941 4.143653 4.597841 21 C 5.815139 3.378820 5.777998 4.225755 1.341996 22 C 1.715946 6.003200 10.123847 5.050705 5.824233 23 C 7.474334 3.588939 1.339634 4.991889 4.855149 24 C 3.982023 7.633972 11.094540 5.128278 6.686236 25 C 7.007667 4.991189 6.177025 4.081130 2.086264 26 C 4.701166 8.725080 12.399304 6.498726 7.830353 27 C 4.971841 8.047474 11.021924 4.846478 6.772072 28 C 6.076209 9.999031 13.500721 7.426576 8.872025 29 C 6.289649 9.411749 12.242452 6.027499 7.950446 30 C 6.757453 10.306466 13.428881 7.223436 8.924638 31 C 8.191466 11.705109 14.694254 8.461692 10.185202 32 H 2.791068 2.394225 6.061524 3.303418 4.044069 33 H 3.269989 3.867565 7.411385 2.534283 2.078943 34 H 3.209287 2.280919 6.431644 3.349234 2.061067 35 H 4.397436 4.980270 6.914904 2.501698 5.187877 36 H 4.821216 3.973550 5.437002 3.109110 5.134316 37 H 3.894863 4.690120 7.066008 3.832071 5.915815 38 H 5.159945 4.537408 6.326986 0.973331 2.546998 39 H 6.416321 4.488973 4.495267 2.346423 3.915077 40 H 6.945653 2.580627 2.607603 5.831931 4.984154 41 H 8.321794 5.190506 2.589462 4.773545 5.430026 42 H 5.669830 2.958604 5.834422 4.872418 2.128915 43 H 2.452485 6.809011 11.083067 6.082787 6.621427 44 H 7.964792 5.990647 6.595622 4.684764 3.126946 45 H 4.427669 8.699787 12.636817 6.990887 8.063981 46 H 4.900802 7.421534 10.094469 3.914669 6.097426 47 H 6.778662 10.862141 14.497748 8.467734 9.786882 48 H 7.115445 9.888888 12.361817 6.193101 8.263614 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613452 10.939172 13.027087 0.000000 10 C 3.209973 2.970125 4.411977 10.365825 0.000000 11 C 2.487135 4.469431 5.834291 10.043272 1.555770 12 C 3.581025 2.426866 3.601456 10.440375 1.547696 13 C 4.646240 3.295230 4.151496 11.791668 1.531796 14 C 2.990734 5.401148 6.896862 10.057712 2.546041 15 C 1.295568 4.944876 6.472717 8.867891 2.533827 16 C 5.512211 4.080338 4.239026 12.904002 2.561977 17 C 5.450279 3.625339 4.532001 12.157361 2.550762 18 C 1.380407 6.091762 7.842431 6.862884 4.402050 19 C 6.838119 4.971763 4.699920 14.195386 3.854831 20 C 6.787462 4.593971 4.967193 13.508897 3.841881 21 C 6.092474 2.198801 1.321991 12.494362 3.526304 22 C 2.315317 6.488860 7.938758 7.763515 4.758425 23 C 7.360701 5.161072 5.025289 14.443274 4.321192 24 C 2.459639 6.863818 8.777049 5.388013 5.521772 25 C 6.526673 1.322102 1.355286 12.090007 4.072600 26 C 3.738953 8.063268 9.888788 4.831451 6.811542 27 C 2.839506 6.681161 8.776601 4.833390 5.579598 28 C 4.876651 8.952119 10.866470 3.508777 7.915601 29 C 4.223785 7.725838 9.861764 3.509797 6.879846 30 C 5.069494 8.800646 10.853551 2.596070 7.944425 31 C 6.473673 9.958454 12.036946 1.157859 9.274118 32 H 3.328333 4.935349 5.914340 10.939696 2.141181 33 H 3.021888 2.719777 4.205538 9.465277 2.158579 34 H 3.983177 3.302077 3.914871 11.045221 2.200462 35 H 2.745697 5.332779 7.092698 9.261796 2.808154 36 H 4.029905 5.488417 6.788935 11.017026 2.767013 37 H 3.216601 6.408054 7.849729 10.085585 3.494075 38 H 3.793329 2.056059 4.155110 9.725347 1.936520 39 H 5.212223 3.584638 4.916216 11.443644 2.722621 40 H 7.580833 5.773863 5.178959 15.045216 4.715652 41 H 7.524695 5.210715 5.614613 13.910549 4.717539 42 H 6.390508 3.226154 2.154151 13.049884 3.916037 43 H 3.357917 7.318849 8.665000 7.727043 5.768926 44 H 7.261553 2.101834 2.150317 12.339782 4.910938 45 H 4.091770 8.458390 10.125631 5.636078 7.098650 46 H 2.465310 5.913319 8.071644 5.653778 4.793327 47 H 5.842041 9.910709 11.762691 3.486958 8.898067 48 H 4.859229 7.871207 10.070673 3.488244 7.212944 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885027 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851134 4.491657 17 C 3.545278 3.662695 1.395439 3.581500 4.887162 18 C 3.670317 4.413646 5.877778 4.268768 2.216169 19 C 4.441951 4.372847 2.449436 4.864481 5.826602 20 C 4.719825 4.818155 2.436562 4.643406 6.142647 21 C 4.797955 2.528503 3.431317 6.004325 5.389252 22 C 3.914220 4.497981 6.158666 4.777197 2.434920 23 C 5.055961 5.075967 2.789396 5.168410 6.510608 24 C 4.938171 5.557767 7.015995 5.309524 3.584436 25 C 5.598195 3.472856 4.011133 6.515058 6.178058 26 C 6.158350 6.705472 8.314001 6.566651 4.720266 27 C 5.220260 5.804102 7.018269 5.359169 4.124492 28 C 7.352376 7.842418 9.418109 7.639639 5.970767 29 C 6.583367 7.084675 8.291882 6.625560 5.510187 30 C 7.534127 8.007028 9.407919 7.664496 6.299916 31 C 8.917968 9.344227 10.716225 8.976307 7.720202 32 H 1.095212 2.810893 2.639345 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184323 2.638502 34 H 2.721006 1.089966 2.898343 4.204259 3.024639 35 H 2.159029 4.166129 3.517004 1.090422 2.733233 36 H 2.170126 4.240026 2.695085 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723503 38 H 3.226432 2.446553 2.690523 3.761484 3.748611 39 H 3.728869 3.918104 2.132587 3.568129 4.905854 40 H 5.161322 5.044254 3.425975 5.658806 6.477107 41 H 5.600211 5.738210 3.423518 5.337438 6.997305 42 H 4.941250 2.861602 3.750782 6.231766 5.522244 43 H 4.949314 5.355857 7.154966 5.826331 3.494613 44 H 6.457979 4.455881 4.798660 7.242041 7.036863 45 H 6.334396 6.879545 8.581732 6.861465 4.839885 46 H 4.573005 5.191792 6.164980 4.615495 3.722030 47 H 8.290735 8.752538 10.406926 8.609131 6.866846 48 H 7.054398 7.520038 8.542405 6.965617 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767126 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398089 4.190165 6.857585 4.126797 4.810224 22 C 6.645753 7.245279 1.368252 8.000837 8.518338 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744992 1.475048 9.253368 9.116279 25 C 4.530516 4.160746 7.376265 5.128553 4.793537 26 C 9.120746 9.105977 2.508359 10.482707 10.472964 27 C 8.091313 7.513277 2.483405 9.388929 8.886502 28 C 10.315664 10.099419 3.779041 11.669340 11.478148 29 C 9.414275 8.684323 3.762842 10.693718 10.045164 30 C 10.446911 9.911030 4.266838 11.764985 11.284585 31 C 11.800700 11.136587 5.705032 13.103479 12.499010 32 H 2.764791 3.838778 4.315548 3.982452 4.802756 33 H 4.122620 4.471434 3.646402 5.449180 5.723256 34 H 2.942623 4.212120 4.664353 4.231380 5.212357 35 H 4.562675 3.779960 4.065107 5.580944 4.942154 36 H 3.396560 2.952244 5.333820 4.171876 3.800952 37 H 4.583014 4.585399 4.292706 5.540183 5.537590 38 H 3.965334 2.860467 4.912197 5.016835 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330044 4.696253 7.080723 3.993425 5.207684 43 H 7.560507 8.280082 2.212982 8.906821 9.541345 44 H 5.404997 4.680719 8.118813 5.875283 5.197051 45 H 9.245227 9.498283 2.735606 10.610032 10.839686 46 H 7.320715 6.546649 2.670843 8.573787 7.909263 47 H 11.252730 11.133496 4.656008 12.615143 12.510772 48 H 9.752993 8.767694 4.633069 10.977096 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826676 0.000000 23 C 4.758923 8.821421 0.000000 24 C 7.918250 2.537393 9.766435 0.000000 25 C 2.090236 7.695712 5.221095 8.150204 0.000000 26 C 9.003357 3.025036 11.070239 1.401045 9.316727 27 C 8.078634 3.766075 9.710873 1.400617 7.961562 28 C 10.076509 4.406672 12.172459 2.421670 10.187086 29 C 9.257096 4.947784 10.945539 2.421382 8.959861 30 C 10.190591 5.204646 12.115775 2.791944 10.024440 31 C 11.451377 6.618714 13.392892 4.230154 11.141278 32 H 4.771633 4.231918 4.832362 5.696925 5.925471 33 H 3.247466 3.810824 6.103121 4.673996 3.887818 34 H 2.644020 4.430038 5.190935 5.953034 4.134143 35 H 6.319808 4.864813 5.706893 4.855057 6.508472 36 H 5.987912 5.799206 4.310915 6.371325 6.459722 37 H 6.876788 4.681369 5.933980 5.332513 7.535316 38 H 3.771929 5.618746 5.064299 5.613403 3.253625 39 H 4.686715 7.215970 3.373129 7.353762 4.248598 40 H 4.576597 8.516318 2.162656 9.981164 5.824612 41 H 5.648930 9.387088 2.140922 9.782580 5.311057 42 H 1.081176 6.848213 4.882631 8.256003 3.151150 43 H 7.545287 1.079838 9.791170 2.941995 8.480718 44 H 3.134362 8.546855 5.754865 8.764149 1.080414 45 H 9.151756 2.730050 11.315511 2.161486 9.687317 46 H 7.431248 4.028051 8.798803 2.145880 7.197892 47 H 10.952643 5.071801 13.167735 3.406368 11.125344 48 H 9.584152 5.889881 11.097355 3.406282 9.060947 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148988 8.075957 7.527904 8.390402 33 H 5.777843 4.945416 6.873925 6.188628 7.049756 34 H 6.985807 6.416538 8.216183 7.736899 8.546370 35 H 6.174893 4.652176 7.114089 5.834912 6.967775 36 H 7.647704 6.341376 8.703457 7.575795 8.671479 37 H 6.463133 5.534416 7.556028 6.774766 7.691192 38 H 6.953300 5.251506 7.813086 6.339539 7.545556 39 H 8.744629 6.942994 9.630136 8.022090 9.308759 40 H 11.152245 10.223583 12.387288 11.555197 12.571287 41 H 11.163644 9.422905 12.095387 10.502759 11.794627 42 H 9.271294 8.578470 10.424474 9.811949 10.669353 43 H 2.918956 4.303489 4.249726 5.302160 5.278858 44 H 9.937162 8.431428 10.706466 9.320333 10.423672 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374567 3.334598 0.000000 34 H 9.924530 2.566973 1.782948 0.000000 35 H 8.216349 3.061723 4.256668 4.694778 0.000000 36 H 9.955436 2.505352 4.743361 4.526527 1.777876 37 H 9.003788 2.489529 4.906080 4.832811 1.774882 38 H 8.724927 4.038435 2.560075 3.504351 3.444077 39 H 10.465605 4.291180 4.512844 4.671383 3.443190 40 H 13.936269 4.519378 6.127594 4.697639 6.468627 41 H 12.945112 5.776043 6.578451 6.220290 5.492441 42 H 11.977063 4.679773 3.639208 2.536351 6.705814 43 H 6.621326 5.168725 4.626628 5.191923 5.927371 44 H 11.452035 6.865453 4.777049 5.185850 7.122930 45 H 4.587883 6.828339 5.988023 6.993161 6.630807 46 H 4.602632 5.585725 4.437749 5.914326 3.810940 47 H 2.673017 8.952837 7.771438 9.058233 8.129103 48 H 2.673021 8.063402 6.671945 8.275798 6.063560 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955977 4.797244 0.000000 39 H 3.077633 4.621778 2.399862 0.000000 40 H 4.995286 6.212450 5.991679 4.955479 0.000000 41 H 4.453620 6.224433 4.735082 2.503623 4.296627 42 H 6.210627 6.993520 4.582492 5.349862 4.205947 43 H 6.844191 5.659186 6.596710 8.270920 9.355834 44 H 7.145233 8.296221 3.771416 4.611066 6.599772 45 H 7.949043 6.662836 7.476479 9.249026 11.191689 46 H 5.522640 4.943087 4.327245 5.919783 9.460118 47 H 9.684755 8.462127 8.848603 10.690271 13.295998 48 H 7.829871 7.198140 6.429669 8.000164 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132267 0.000000 43 H 10.429065 7.498173 0.000000 44 H 5.515655 4.167306 9.335129 0.000000 45 H 11.601646 9.297585 2.271414 10.387046 0.000000 46 H 8.400214 7.998553 4.771078 7.636475 4.294261 47 H 13.148877 11.253834 4.707469 11.655046 2.462723 48 H 10.447380 10.229953 6.321825 9.306517 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464299457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3385 3166. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000309 -0.000002995 -0.000001795 2 9 0.000000232 -0.000002416 -0.000000577 3 9 -0.000000124 0.000001227 -0.000000306 4 8 -0.000000102 0.000001291 0.000000526 5 7 -0.000000014 -0.000001182 0.000002927 6 7 0.000000091 -0.000000116 -0.000001312 7 7 -0.000000471 0.000000074 0.000003541 8 7 -0.000000045 -0.000001120 0.000004769 9 7 -0.000000265 0.000002765 0.000000119 10 6 0.000000048 -0.000000026 0.000000145 11 6 0.000000129 -0.000000467 -0.000001651 12 6 0.000000064 -0.000001385 0.000001324 13 6 -0.000000101 0.000000322 -0.000000104 14 6 0.000000066 0.000001036 -0.000002834 15 6 0.000000326 -0.000001182 -0.000001647 16 6 0.000000101 -0.000000871 -0.000000315 17 6 -0.000000217 0.000001895 0.000000154 18 6 0.000000102 -0.000001065 -0.000001384 19 6 0.000000039 -0.000000621 -0.000000497 20 6 -0.000000217 0.000002232 0.000000119 21 6 -0.000000000 -0.000002065 0.000003387 22 6 0.000000416 -0.000002882 -0.000001556 23 6 -0.000000003 0.000000969 -0.000000172 24 6 0.000000076 -0.000000265 -0.000001021 25 6 -0.000000370 0.000000307 0.000004840 26 6 0.000000201 -0.000001121 -0.000001224 27 6 -0.000000146 0.000001293 -0.000000535 28 6 0.000000060 -0.000000376 -0.000000842 29 6 -0.000000283 0.000002085 -0.000000216 30 6 -0.000000095 0.000001275 -0.000000432 31 6 -0.000000058 0.000002103 -0.000000206 32 1 0.000000270 -0.000001412 -0.000002131 33 1 0.000000028 -0.000001398 0.000001564 34 1 0.000000189 -0.000002569 0.000000792 35 1 -0.000000018 0.000001999 -0.000002397 36 1 0.000000065 0.000001500 -0.000002879 37 1 0.000000194 0.000000683 -0.000004045 38 1 -0.000000252 0.000001574 0.000001725 39 1 -0.000000277 0.000002866 0.000000466 40 1 0.000000207 -0.000001612 -0.000000681 41 1 -0.000000334 0.000003434 0.000000292 42 1 0.000000113 -0.000003087 0.000002945 43 1 0.000000456 -0.000003706 -0.000001640 44 1 -0.000000463 0.000001037 0.000005769 45 1 0.000000331 -0.000002345 -0.000001745 46 1 -0.000000125 0.000001918 -0.000000299 47 1 0.000000194 -0.000000951 -0.000001150 48 1 -0.000000328 0.000003351 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000069 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 49 DE= 1.73D-11 DEPred=-3.89D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00266 0.00385 0.00510 0.00569 Eigenvalues --- 0.00903 0.00921 0.01279 0.01418 0.01503 Eigenvalues --- 0.01594 0.01841 0.01948 0.02082 0.02101 Eigenvalues --- 0.02146 0.02152 0.02169 0.02187 0.02190 Eigenvalues --- 0.02200 0.02205 0.02209 0.02218 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02311 0.02484 Eigenvalues --- 0.02502 0.02530 0.02678 0.02807 0.03992 Eigenvalues --- 0.04836 0.05034 0.05193 0.05520 0.05646 Eigenvalues --- 0.05648 0.05732 0.05948 0.06686 0.07049 Eigenvalues --- 0.07675 0.08184 0.08386 0.09262 0.12544 Eigenvalues --- 0.14369 0.15005 0.15882 0.15936 0.15984 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16016 0.16076 0.16197 0.16356 0.17073 Eigenvalues --- 0.17631 0.19402 0.20562 0.21412 0.22029 Eigenvalues --- 0.22475 0.22761 0.23416 0.23956 0.24032 Eigenvalues --- 0.24371 0.24421 0.24907 0.24958 0.25020 Eigenvalues --- 0.25287 0.25575 0.25980 0.26967 0.27698 Eigenvalues --- 0.28205 0.29212 0.29479 0.30756 0.31508 Eigenvalues --- 0.32637 0.32935 0.33800 0.34052 0.34456 Eigenvalues --- 0.34558 0.34573 0.34663 0.34981 0.35153 Eigenvalues --- 0.35391 0.35476 0.35503 0.35552 0.35630 Eigenvalues --- 0.35654 0.35723 0.35921 0.36078 0.36288 Eigenvalues --- 0.37146 0.39714 0.40490 0.42283 0.42425 Eigenvalues --- 0.42970 0.43227 0.44517 0.45899 0.46294 Eigenvalues --- 0.46715 0.46796 0.47338 0.47513 0.47648 Eigenvalues --- 0.48049 0.49015 0.49799 0.50543 0.52674 Eigenvalues --- 0.53155 0.53287 0.54749 0.56970 0.60888 Eigenvalues --- 0.63520 0.65948 1.29118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.81116686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00867768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12611 -0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89203 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00002 0.00002 3.02887 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00001 0.00001 -1.02100 D11 1.05513 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1.26041 D48 -3.03932 -0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00001 0.00001 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00001 0.00001 -0.99255 D56 -3.08596 -0.00000 0.00000 0.00001 0.00001 -3.08595 D57 -1.05887 0.00000 0.00000 0.00001 0.00001 -1.05886 D58 3.12362 0.00000 0.00000 0.00001 0.00001 3.12363 D59 1.03022 0.00000 0.00000 0.00001 0.00001 1.03023 D60 -3.12620 0.00000 0.00000 0.00001 0.00001 -3.12619 D61 1.05630 0.00000 0.00000 0.00001 0.00001 1.05630 D62 -1.03710 0.00000 0.00000 0.00001 0.00001 -1.03710 D63 1.86225 -0.00000 0.00000 0.00000 0.00000 1.86226 D64 -1.28022 0.00000 0.00000 0.00001 0.00001 -1.28021 D65 -2.25864 -0.00000 0.00000 0.00000 0.00000 -2.25864 D66 0.88207 0.00000 0.00000 0.00001 0.00001 0.88208 D67 -0.17269 -0.00000 0.00000 0.00000 0.00000 -0.17269 D68 2.96802 0.00000 0.00000 0.00001 0.00001 2.96803 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D86 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95433 -0.00000 0.00000 -0.00006 -0.00006 -2.95439 D90 0.18744 -0.00000 0.00000 -0.00006 -0.00006 0.18739 D91 0.19614 -0.00000 0.00000 -0.00006 -0.00006 0.19608 D92 -2.94527 -0.00000 0.00000 -0.00006 -0.00006 -2.94533 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13464 -0.00000 0.00000 -0.00000 -0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.699141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751442 -1.560161 2.611989 2 9 0 -3.552208 -0.911040 1.745659 3 9 0 -6.943082 -0.983030 -1.477797 4 8 0 -0.785014 0.298131 -1.230239 5 7 0 -2.192974 2.003638 0.779024 6 7 0 1.566529 -1.041461 0.239799 7 7 0 -1.985872 2.739942 -0.332031 8 7 0 -3.815914 3.469127 0.763811 9 7 0 8.688774 0.796597 -1.724847 10 6 0 -1.505403 -0.183549 -0.122298 11 6 0 -0.868998 -1.543438 0.285267 12 6 0 -1.379007 0.831662 1.039051 13 6 0 -2.976905 -0.398785 -0.489390 14 6 0 -0.780942 -2.493034 -0.912084 15 6 0 0.495675 -1.356676 0.897376 16 6 0 -3.934029 -0.757214 0.457708 17 6 0 -3.423588 -0.245649 -1.802506 18 6 0 2.664840 -0.936510 1.069389 19 6 0 -5.270651 -0.959321 0.161966 20 6 0 -4.756610 -0.439905 -2.153058 21 6 0 -3.293452 2.441138 1.410288 22 6 0 2.410078 -1.179627 2.391548 23 6 0 -5.655604 -0.793370 -1.159915 24 6 0 3.969117 -0.574432 0.483276 25 6 0 -2.982696 3.607699 -0.296068 26 6 0 5.153915 -0.667987 1.225184 27 6 0 4.027203 -0.127133 -0.842725 28 6 0 6.370062 -0.314241 0.662858 29 6 0 5.239219 0.227592 -1.415853 30 6 0 6.414212 0.136008 -0.662035 31 6 0 7.674193 0.501965 -1.251080 32 1 0 -1.523726 -1.975490 1.049566 33 1 0 -0.333112 1.138576 1.117533 34 1 0 -1.706381 0.406840 1.987934 35 1 0 -0.117198 -2.072659 -1.668224 36 1 0 -1.769027 -2.648654 -1.351158 37 1 0 -0.384585 -3.459319 -0.593102 38 1 0 -1.019294 1.235608 -1.346963 39 1 0 -2.698145 0.024351 -2.560905 40 1 0 -5.980149 -1.232957 0.932575 41 1 0 -5.100886 -0.322007 -3.173283 42 1 0 -3.660507 1.989044 2.321234 43 1 0 3.088536 -1.148546 3.231059 44 1 0 -3.105041 4.364425 -1.057442 45 1 0 5.132262 -1.031656 2.246813 46 1 0 3.108915 -0.060051 -1.414161 47 1 0 7.285530 -0.389714 1.238674 48 1 0 5.282099 0.576088 -2.441641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437713 0.000000 3 F 8.732991 4.679089 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972928 3.358161 6.047888 2.988016 0.000000 6 N 2.561387 5.337237 8.681419 3.079817 4.867982 7 N 5.886513 4.483288 6.304541 2.865532 1.348880 8 N 7.040614 4.496602 5.884360 4.818485 2.186739 9 N 9.346854 12.837526 15.734771 9.499777 11.231151 10 C 3.803254 2.864947 5.660822 1.406594 2.463518 11 C 2.835444 3.119661 6.349562 2.386459 3.818174 12 C 3.568441 2.873866 6.370759 2.405651 1.450408 13 C 4.986775 2.364069 4.129026 2.416388 2.827553 14 C 3.954433 4.152856 6.369624 2.809242 5.007367 15 C 1.745486 4.159752 7.817683 2.984175 4.305177 16 C 5.219128 1.352134 3.584909 3.725481 3.279759 17 C 6.216638 3.612307 3.610541 2.754135 3.638406 18 C 2.535675 6.253773 9.939944 4.325982 5.685696 19 C 6.529107 2.337405 2.342309 4.862135 4.316478 20 C 7.368805 4.107621 2.351941 4.143653 4.597851 21 C 5.815122 3.378834 5.778041 4.225768 1.341995 22 C 1.715946 6.003179 10.123837 5.050715 5.824216 23 C 7.474321 3.588939 1.339634 4.991889 4.855156 24 C 3.982024 7.633953 11.094541 5.128280 6.686200 25 C 7.007665 4.991192 6.177049 4.081142 2.086264 26 C 4.701166 8.725052 12.399302 6.498720 7.830288 27 C 4.971843 8.047466 11.021934 4.846488 6.772064 28 C 6.076209 9.999003 13.500722 7.426569 8.871958 29 C 6.289651 9.411739 12.242463 6.027505 7.950429 30 C 6.757454 10.306446 13.428888 7.223435 8.924592 31 C 8.191468 11.705089 14.694262 8.461689 10.185152 32 H 2.791067 2.394231 6.061515 3.303416 4.044075 33 H 3.269992 3.867564 7.411387 2.534283 2.078943 34 H 3.209273 2.280917 6.431646 3.349234 2.061067 35 H 4.397433 4.980286 6.914929 2.501691 5.187876 36 H 4.821216 3.973577 5.437020 3.109091 5.134319 37 H 3.894864 4.690135 7.066015 3.832064 5.915817 38 H 5.159955 4.537407 6.326985 0.973331 2.547002 39 H 6.416320 4.488972 4.495267 2.346423 3.915086 40 H 6.945633 2.580627 2.607604 5.831931 4.984157 41 H 8.321788 5.190506 2.589462 4.773546 5.430037 42 H 5.669806 2.958632 5.834480 4.872433 2.128915 43 H 2.452484 6.808987 11.083053 6.082798 6.621410 44 H 7.964793 5.990648 6.595645 4.684776 3.126946 45 H 4.427668 8.699754 12.636811 6.990878 8.063900 46 H 4.900806 7.421537 10.094483 3.914691 6.097450 47 H 6.778661 10.862108 14.497746 8.467724 9.786800 48 H 7.115448 9.888884 12.361833 6.193111 8.263613 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613453 10.939131 13.027013 0.000000 10 C 3.209968 2.970124 4.411994 10.365813 0.000000 11 C 2.487135 4.469430 5.834306 10.043273 1.555769 12 C 3.581002 2.426867 3.601457 10.440334 1.547696 13 C 4.646239 3.295226 4.151529 11.791664 1.531797 14 C 2.990739 5.401143 6.896886 10.057723 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533826 16 C 5.512206 4.080331 4.239057 12.903993 2.561977 17 C 5.450284 3.625338 4.532048 12.157369 2.550762 18 C 1.380407 6.091748 7.842397 6.862885 4.402044 19 C 6.838116 4.971756 4.699961 14.195382 3.854831 20 C 6.787467 4.593969 4.967249 13.508910 3.841881 21 C 6.092450 2.198801 1.321991 12.494291 3.526318 22 C 2.315317 6.488857 7.938729 7.763517 4.758422 23 C 7.360703 5.161067 5.025342 14.443279 4.321192 24 C 2.459639 6.863795 8.777003 5.388013 5.521763 25 C 6.526660 1.322103 1.355285 12.089951 4.072610 26 C 3.738958 8.063216 9.888701 4.831451 6.811527 27 C 2.839501 6.681167 8.776590 4.833391 5.579598 28 C 4.876654 8.952065 10.866378 3.508778 7.915585 29 C 4.223781 7.725834 9.861741 3.509797 6.879843 30 C 5.069494 8.800613 10.853489 2.596070 7.944415 31 C 6.473673 9.958416 12.036877 1.157859 9.274107 32 H 3.328334 4.935351 5.914359 10.939698 2.141181 33 H 3.021857 2.719783 4.205532 9.465226 2.158578 34 H 3.983151 3.302077 3.914870 11.045175 2.200462 35 H 2.745698 5.332774 7.092721 9.261802 2.808155 36 H 4.029907 5.488407 6.788968 11.017033 2.767009 37 H 3.216614 6.408050 7.849751 10.085609 3.494074 38 H 3.793328 2.056060 4.155125 9.725333 1.936520 39 H 5.212230 3.584640 4.916262 11.443657 2.722620 40 H 7.580828 5.773855 5.178995 15.045208 4.715652 41 H 7.524703 5.210715 5.614673 13.910570 4.717539 42 H 6.390481 3.226154 2.154150 13.049806 3.916055 43 H 3.357917 7.318849 8.664966 7.727046 5.768925 44 H 7.261543 2.101835 2.150317 12.339729 4.910947 45 H 4.091778 8.458322 10.125522 5.636077 7.098631 46 H 2.465300 5.913359 8.071674 5.653777 4.793338 47 H 5.842046 9.910638 11.762577 3.486959 8.898047 48 H 4.859223 7.871221 10.070673 3.488244 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063788 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851150 4.491652 17 C 3.545276 3.662698 1.395439 3.581503 4.887164 18 C 3.670317 4.413621 5.877774 4.268773 2.216169 19 C 4.441952 4.372847 2.449436 4.864498 5.826597 20 C 4.719824 4.818158 2.436562 4.643413 6.142647 21 C 4.797967 2.528503 3.431347 6.004345 5.389244 22 C 3.914220 4.497965 6.158660 4.777199 2.434920 23 C 5.055961 5.075969 2.789396 5.168423 6.510606 24 C 4.938172 5.557734 7.015992 5.309531 3.584436 25 C 5.598203 3.472858 4.011150 6.515070 6.178058 26 C 6.158355 6.705420 8.313992 6.566676 4.720270 27 C 5.220256 5.804091 7.018273 5.359156 4.124489 28 C 7.352380 7.842365 9.418100 7.639662 5.970770 29 C 6.583364 7.084657 8.291886 6.625551 5.510185 30 C 7.534128 8.006991 9.407916 7.664505 6.299917 31 C 8.917968 9.344187 10.716222 8.976316 7.720203 32 H 1.095212 2.810900 2.639340 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184314 2.638493 34 H 2.721005 1.089966 2.898344 4.204260 3.024625 35 H 2.159029 4.166123 3.517019 1.090422 2.733230 36 H 2.170125 4.240026 2.695093 1.092390 3.442963 37 H 2.162588 4.697373 4.012199 1.092042 2.723507 38 H 3.226431 2.446555 2.690522 3.761475 3.748617 39 H 3.728865 3.918107 2.132586 3.568123 4.905857 40 H 5.161324 5.044254 3.425975 5.658825 6.477101 41 H 5.600208 5.738214 3.423518 5.337442 6.997307 42 H 4.941266 2.861603 3.750820 6.231794 5.522234 43 H 4.949314 5.355843 7.154960 5.826331 3.494613 44 H 6.457987 4.455883 4.798674 7.242051 7.036866 45 H 6.334406 6.879481 8.581719 6.861504 4.839892 46 H 4.572996 5.191806 6.164993 4.615461 3.722024 47 H 8.290742 8.752474 10.406914 8.609163 6.866850 48 H 7.054390 7.520032 8.542412 6.965596 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767129 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398117 4.190203 6.857547 4.126832 4.810267 22 C 6.645740 7.245279 1.368252 8.000823 8.518336 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905300 7.744997 1.475048 9.253361 9.116285 25 C 4.530527 4.160773 7.376244 5.128568 4.793566 26 C 9.120729 9.105978 2.508360 10.482694 10.472967 27 C 8.091312 7.513289 2.483405 9.388931 8.886515 28 C 10.315648 10.099421 3.779041 11.669328 11.478153 29 C 9.414274 8.684336 3.762843 10.693720 10.045179 30 C 10.446903 9.911037 4.266839 11.764980 11.284595 31 C 11.800691 11.136595 5.705033 13.103475 12.499021 32 H 2.764788 3.838768 4.315549 3.982447 4.802745 33 H 4.122619 4.471437 3.646371 5.449181 5.723259 34 H 2.942623 4.212122 4.664321 4.231380 5.212359 35 H 4.562695 3.779975 4.065107 5.580967 4.942175 36 H 3.396583 2.952240 5.333823 4.171901 3.800956 37 H 4.583026 4.585397 4.292719 5.540194 5.537591 38 H 3.965332 2.860467 4.912199 5.016833 4.174285 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651152 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330086 4.696298 7.080678 3.993477 5.207737 43 H 7.560491 8.280082 2.212982 8.906803 9.541341 44 H 5.405006 4.680745 8.118796 5.875296 5.197080 45 H 9.245206 9.498281 2.735607 10.610014 10.839687 46 H 7.320723 6.546667 2.670844 8.573797 7.909281 47 H 11.252709 11.133496 4.656009 12.615127 12.510775 48 H 9.752997 8.767710 4.633069 10.977103 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.826643 0.000000 23 C 4.758965 8.821412 0.000000 24 C 7.918201 2.537394 9.766435 0.000000 25 C 2.090236 7.695699 5.221118 8.150171 0.000000 26 C 9.003273 3.025032 11.070235 1.401045 9.316659 27 C 8.078617 3.766080 9.710881 1.400617 7.961563 28 C 10.076421 4.406670 12.172457 2.421670 10.187013 29 C 9.257069 4.947788 10.945548 2.421382 8.959851 30 C 10.190529 5.204648 12.115779 2.791944 10.024393 31 C 11.451310 6.618716 13.392897 4.230155 11.141226 32 H 4.771651 4.231917 4.832352 5.696926 5.925481 33 H 3.247458 3.810810 6.103122 4.673955 3.887818 34 H 2.644019 4.430013 5.190936 5.952996 4.134143 35 H 6.319825 4.864810 5.706917 4.855060 6.508484 36 H 5.987941 5.799208 4.310931 6.371330 6.459734 37 H 6.876806 4.681375 5.933986 5.332531 7.535327 38 H 3.771940 5.618756 5.064297 5.613400 3.253636 39 H 4.686750 7.215975 3.373129 7.353772 4.248628 40 H 4.576628 8.516299 2.162656 9.981153 5.824624 41 H 5.648974 9.387089 2.140922 9.782591 5.311091 42 H 1.081176 6.848169 4.882688 8.255947 3.151150 43 H 7.545250 1.079837 9.791158 2.941996 8.480704 44 H 3.134362 8.546846 5.754887 8.764122 1.080414 45 H 9.151651 2.730042 11.315503 2.161486 9.687228 46 H 7.431269 4.028058 8.798817 2.145880 7.197933 47 H 10.952535 5.071796 13.167730 3.406368 11.125251 48 H 9.584145 5.889887 11.097368 3.406282 9.060960 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806709 6.148983 8.075963 7.527900 8.390403 33 H 5.777778 4.945399 6.873860 6.188603 7.049709 34 H 6.985749 6.416520 8.216125 7.736876 8.546328 35 H 6.174912 4.652158 7.114107 5.834899 6.967779 36 H 7.647726 6.341361 8.703478 7.575783 8.671485 37 H 6.463179 5.534405 7.556071 6.774762 7.691214 38 H 6.953281 5.251519 7.813066 6.339545 7.545546 39 H 8.744635 6.943010 9.630144 8.022107 9.308772 40 H 11.152228 10.223582 12.387271 11.555195 12.571278 41 H 11.163653 9.422923 12.095399 10.502780 11.794644 42 H 9.271201 8.578445 10.424378 9.811914 10.669284 43 H 2.918948 4.303497 4.249721 5.302167 5.278862 44 H 9.937098 8.431435 10.706397 9.320329 10.423629 45 H 1.084642 3.403609 2.134419 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374517 3.334605 0.000000 34 H 9.924486 2.566982 1.782948 0.000000 35 H 8.216354 3.061722 4.256652 4.694775 0.000000 36 H 9.955442 2.505354 4.743354 4.526534 1.777876 37 H 9.003811 2.489527 4.906074 4.832812 1.774883 38 H 8.724915 4.038435 2.560078 3.504352 3.444069 39 H 10.465618 4.291168 4.512846 4.671384 3.443199 40 H 13.936261 4.519375 6.127594 4.697639 6.468651 41 H 12.945132 5.776031 6.578455 6.220293 5.492461 42 H 11.976989 4.679798 3.639197 2.536349 6.705837 43 H 6.621330 5.168724 4.626618 5.191898 5.927367 44 H 11.451986 6.865462 4.777050 5.185850 7.122943 45 H 4.587882 6.828352 5.987945 6.993091 6.630839 46 H 4.602632 5.585716 4.437762 5.914331 3.810898 47 H 2.673018 8.952845 7.771361 9.058165 8.129129 48 H 2.673021 8.063395 6.671935 8.275786 6.063534 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955959 4.797238 0.000000 39 H 3.077613 4.621770 2.399862 0.000000 40 H 4.995316 6.212464 5.991677 4.955479 0.000000 41 H 4.453617 6.224432 4.735081 2.503624 4.296628 42 H 6.210669 6.993545 4.582505 5.349901 4.205996 43 H 6.844192 5.659191 6.596722 8.270925 9.355811 44 H 7.145242 8.296232 3.771427 4.611097 6.599781 45 H 7.949080 6.662902 7.476453 9.249031 11.191667 46 H 5.522604 4.943046 4.327280 5.919805 9.460125 47 H 9.684785 8.462183 8.848576 10.690277 13.295977 48 H 7.829847 7.198119 6.429685 8.000184 11.895218 41 42 43 44 45 41 H 0.000000 42 H 6.132322 0.000000 43 H 10.429064 7.498122 0.000000 44 H 5.515689 4.167305 9.335121 0.000000 45 H 11.601652 9.297470 2.271391 10.386961 0.000000 46 H 8.400235 7.998565 4.771091 7.636523 4.294261 47 H 13.148887 11.253717 4.707460 11.654954 2.462722 48 H 10.447404 10.229938 6.321836 9.306537 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893469 0.0618529 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463362920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2886 1274. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000618 -0.000003482 -0.000001815 2 9 0.000000353 -0.000002412 -0.000000553 3 9 -0.000000041 0.000001261 -0.000000288 4 8 -0.000000276 0.000001585 0.000000612 5 7 -0.000000226 -0.000001309 0.000002636 6 7 -0.000000063 -0.000000430 -0.000001299 7 7 -0.000000147 0.000000521 0.000003822 8 7 -0.000000371 -0.000001579 0.000004838 9 7 -0.000000346 0.000002699 0.000000149 10 6 -0.000000117 0.000000248 -0.000000115 11 6 0.000000333 -0.000000571 -0.000001603 12 6 0.000000023 -0.000001444 0.000001130 13 6 0.000000156 0.000000307 0.000000258 14 6 0.000000100 0.000001120 -0.000002715 15 6 0.000000037 -0.000000699 -0.000001752 16 6 0.000000165 -0.000000823 -0.000000548 17 6 -0.000000218 0.000001888 0.000000165 18 6 0.000000525 -0.000001257 -0.000001164 19 6 0.000000026 -0.000000623 -0.000000497 20 6 -0.000000121 0.000002227 0.000000069 21 6 -0.000000142 -0.000001552 0.000003605 22 6 0.000000100 -0.000002343 -0.000001682 23 6 -0.000000209 0.000000902 -0.000000113 24 6 0.000000148 -0.000000378 -0.000001002 25 6 0.000000032 -0.000000133 0.000004622 26 6 0.000000045 -0.000001104 -0.000001371 27 6 0.000000026 0.000001347 -0.000000345 28 6 0.000000167 -0.000000287 -0.000001182 29 6 -0.000000214 0.000002144 -0.000000266 30 6 -0.000000255 0.000001205 -0.000000266 31 6 -0.000000018 0.000002121 -0.000000200 32 1 0.000000235 -0.000001450 -0.000002058 33 1 0.000000069 -0.000001410 0.000001527 34 1 0.000000162 -0.000002537 0.000000835 35 1 -0.000000063 0.000001958 -0.000002384 36 1 -0.000000002 0.000001460 -0.000002947 37 1 0.000000181 0.000000627 -0.000004036 38 1 -0.000000251 0.000001459 0.000001764 39 1 -0.000000342 0.000002908 0.000000415 40 1 0.000000192 -0.000001605 -0.000000744 41 1 -0.000000329 0.000003437 0.000000307 42 1 0.000000134 -0.000003200 0.000002938 43 1 0.000000458 -0.000003702 -0.000001593 44 1 -0.000000498 0.000001013 0.000005759 45 1 0.000000325 -0.000002422 -0.000001646 46 1 -0.000000212 0.000001952 -0.000000337 47 1 0.000000142 -0.000000990 -0.000001189 48 1 -0.000000291 0.000003352 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005759 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000091 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 50 DE= 2.82D-11 DEPred=-2.70D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00261 0.00336 0.00476 0.00566 Eigenvalues --- 0.00901 0.00927 0.01270 0.01426 0.01503 Eigenvalues --- 0.01596 0.01842 0.01946 0.02084 0.02102 Eigenvalues --- 0.02146 0.02154 0.02177 0.02187 0.02189 Eigenvalues --- 0.02202 0.02208 0.02210 0.02218 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02313 0.02485 Eigenvalues --- 0.02503 0.02560 0.02671 0.02806 0.04000 Eigenvalues --- 0.04874 0.05085 0.05195 0.05505 0.05616 Eigenvalues --- 0.05646 0.05733 0.05956 0.06654 0.07042 Eigenvalues --- 0.07680 0.08188 0.08385 0.09260 0.12548 Eigenvalues --- 0.14369 0.15035 0.15853 0.15923 0.15984 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16008 Eigenvalues --- 0.16015 0.16077 0.16196 0.16330 0.17066 Eigenvalues --- 0.17651 0.19445 0.20557 0.21439 0.22033 Eigenvalues --- 0.22468 0.22741 0.23409 0.23946 0.24020 Eigenvalues --- 0.24367 0.24444 0.24905 0.24936 0.25011 Eigenvalues --- 0.25284 0.25608 0.25977 0.26963 0.27700 Eigenvalues --- 0.28234 0.29182 0.29486 0.30735 0.31540 Eigenvalues --- 0.32607 0.32848 0.33883 0.34047 0.34462 Eigenvalues --- 0.34562 0.34575 0.34680 0.34977 0.35164 Eigenvalues --- 0.35380 0.35476 0.35502 0.35552 0.35629 Eigenvalues --- 0.35663 0.35724 0.35920 0.36078 0.36295 Eigenvalues --- 0.37103 0.39729 0.40500 0.42286 0.42421 Eigenvalues --- 0.42993 0.43261 0.44476 0.45888 0.46323 Eigenvalues --- 0.46714 0.46794 0.47326 0.47511 0.47643 Eigenvalues --- 0.48035 0.48977 0.49800 0.50570 0.52645 Eigenvalues --- 0.53117 0.53299 0.54735 0.56965 0.60925 Eigenvalues --- 0.63354 0.65857 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.37819899D-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: 0.32205 0.67795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A22 1.89974 0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 0.00000 2.12565 A51 2.06744 0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 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2.10503 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 -0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 -0.00000 0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A80 2.09164 -0.00000 -0.00000 0.00000 -0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 0.00000 0.00632 D2 -3.13606 -0.00000 -0.00000 0.00000 -0.00000 -3.13606 D3 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 -0.00000 -0.00000 -0.00000 3.12611 D5 -2.89204 -0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81315 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3.13852 D97 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00001 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00001 -3.11944 D105 3.13464 0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.421851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560144 2.611998 2 9 0 -3.552210 -0.911035 1.745661 3 9 0 -6.943077 -0.983043 -1.477802 4 8 0 -0.785013 0.298133 -1.230234 5 7 0 -2.192982 2.003642 0.779018 6 7 0 1.566531 -1.041458 0.239803 7 7 0 -1.985877 2.739943 -0.332039 8 7 0 -3.815930 3.469122 0.763790 9 7 0 8.688777 0.796587 -1.724852 10 6 0 -1.505402 -0.183545 -0.122294 11 6 0 -0.868997 -1.543432 0.285278 12 6 0 -1.379012 0.831669 1.039052 13 6 0 -2.976903 -0.398786 -0.489388 14 6 0 -0.780941 -2.493034 -0.912068 15 6 0 0.495677 -1.356667 0.897384 16 6 0 -3.934029 -0.757214 0.457709 17 6 0 -3.423584 -0.245655 -1.802505 18 6 0 2.664843 -0.936504 1.069392 19 6 0 -5.270650 -0.959326 0.161965 20 6 0 -4.756604 -0.439915 -2.153060 21 6 0 -3.293465 2.441139 1.410274 22 6 0 2.410082 -1.179610 2.391553 23 6 0 -5.655600 -0.793379 -1.159918 24 6 0 3.969120 -0.574431 0.483276 25 6 0 -2.982706 3.607695 -0.296085 26 6 0 5.153925 -0.668041 1.225166 27 6 0 4.027198 -0.127082 -0.842708 28 6 0 6.370072 -0.314297 0.662838 29 6 0 5.239214 0.227641 -1.415837 30 6 0 6.414215 0.136004 -0.662037 31 6 0 7.674196 0.501957 -1.251084 32 1 0 -1.523723 -1.975482 1.049579 33 1 0 -0.333118 1.138587 1.117536 34 1 0 -1.706388 0.406851 1.987936 35 1 0 -0.117200 -2.072662 -1.668213 36 1 0 -1.769027 -2.648659 -1.351140 37 1 0 -0.384581 -3.459316 -0.593083 38 1 0 -1.019294 1.235608 -1.346962 39 1 0 -2.698141 0.024344 -2.560904 40 1 0 -5.980148 -1.232961 0.932573 41 1 0 -5.100879 -0.322021 -3.173286 42 1 0 -3.660524 1.989047 2.321220 43 1 0 3.088541 -1.148520 3.231062 44 1 0 -3.105051 4.364417 -1.057464 45 1 0 5.132277 -1.031755 2.246779 46 1 0 3.108904 -0.059958 -1.414130 47 1 0 7.285547 -0.389813 1.238639 48 1 0 5.282089 0.576178 -2.441612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437718 0.000000 3 F 8.732995 4.679089 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972931 3.358161 6.047886 2.988014 0.000000 6 N 2.561387 5.337240 8.681418 3.079817 4.867989 7 N 5.886513 4.483289 6.304541 2.865530 1.348880 8 N 7.040619 4.496599 5.884349 4.818481 2.186739 9 N 9.346853 12.837531 15.734770 9.499779 11.231163 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119660 6.349562 2.386460 3.818173 12 C 3.568443 2.873866 6.370758 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954434 4.152852 6.369619 2.809245 5.007367 15 C 1.745487 4.159754 7.817683 2.984173 4.305180 16 C 5.219132 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754135 3.638403 18 C 2.535675 6.253778 9.939945 4.325982 5.685705 19 C 6.529111 2.337405 2.342309 4.862135 4.316476 20 C 7.368807 4.107621 2.351941 4.143653 4.597848 21 C 5.815128 3.378832 5.778034 4.225765 1.341996 22 C 1.715946 6.003185 10.123840 5.050713 5.824221 23 C 7.474325 3.588939 1.339634 4.991889 4.855154 24 C 3.982023 7.633959 11.094541 5.128281 6.686211 25 C 7.007667 4.991191 6.177044 4.081138 2.086264 26 C 4.701166 8.725064 12.399303 6.498728 7.830324 27 C 4.971841 8.047463 11.021930 4.846479 6.772046 28 C 6.076209 9.999015 13.500723 7.426577 8.871992 29 C 6.289649 9.411737 12.242460 6.027498 7.950415 30 C 6.757453 10.306451 13.428887 7.223435 8.924604 31 C 8.191466 11.705094 14.694261 8.461690 10.185164 32 H 2.791067 2.394230 6.061517 3.303417 4.044074 33 H 3.269992 3.867563 7.411386 2.534284 2.078943 34 H 3.209279 2.280916 6.431645 3.349234 2.061067 35 H 4.397434 4.980282 6.914921 2.501692 5.187876 36 H 4.821216 3.973570 5.437014 3.109097 5.134317 37 H 3.894864 4.690132 7.066012 3.832066 5.915816 38 H 5.159953 4.537407 6.326985 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346423 3.915084 40 H 6.945638 2.580627 2.607604 5.831931 4.984156 41 H 8.321789 5.190506 2.589462 4.773545 5.430035 42 H 5.669814 2.958627 5.834470 4.872430 2.128915 43 H 2.452485 6.808993 11.083057 6.082795 6.621415 44 H 7.964794 5.990647 6.595639 4.684772 3.126946 45 H 4.427669 8.699770 12.636813 6.990889 8.063955 46 H 4.900803 7.421526 10.094477 3.914669 6.097404 47 H 6.778661 10.862123 14.497748 8.467735 9.786847 48 H 7.115445 9.888878 12.361828 6.193099 8.263582 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939140 13.027029 0.000000 10 C 3.209969 2.970123 4.411991 10.365816 0.000000 11 C 2.487135 4.469429 5.834303 10.043274 1.555770 12 C 3.581010 2.426867 3.601457 10.440344 1.547696 13 C 4.646239 3.295226 4.151522 11.791666 1.531797 14 C 2.990737 5.401143 6.896880 10.057723 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512208 4.080332 4.239051 12.903995 2.561977 17 C 5.450282 3.625337 4.532039 12.157368 2.550762 18 C 1.380407 6.091754 7.842408 6.862884 4.402047 19 C 6.838117 4.971756 4.699953 14.195383 3.854831 20 C 6.787466 4.593968 4.967238 13.508907 3.841881 21 C 6.092458 2.198801 1.321991 12.494307 3.526316 22 C 2.315317 6.488859 7.938737 7.763515 4.758423 23 C 7.360702 5.161067 5.025331 14.443279 4.321192 24 C 2.459640 6.863803 8.777016 5.388013 5.521766 25 C 6.526665 1.322102 1.355286 12.089963 4.072607 26 C 3.738954 8.063250 9.888745 4.831451 6.811536 27 C 2.839506 6.681143 8.776569 4.833391 5.579592 28 C 4.876652 8.952097 10.866421 3.508777 7.915594 29 C 4.223785 7.725815 9.861724 3.509797 6.879839 30 C 5.069494 8.800621 10.853503 2.596070 7.944418 31 C 6.473673 9.958425 12.036892 1.157859 9.274110 32 H 3.328334 4.935350 5.914355 10.939698 2.141181 33 H 3.021867 2.719782 4.205533 9.465238 2.158579 34 H 3.983160 3.302077 3.914870 11.045186 2.200462 35 H 2.745698 5.332774 7.092715 9.261804 2.808154 36 H 4.029906 5.488408 6.788961 11.017034 2.767010 37 H 3.216609 6.408050 7.849746 10.085606 3.494075 38 H 3.793329 2.056058 4.155121 9.725337 1.936520 39 H 5.212228 3.584639 4.916252 11.443655 2.722620 40 H 7.580829 5.773856 5.178988 15.045210 4.715652 41 H 7.524701 5.210714 5.614661 13.910566 4.717539 42 H 6.390489 3.226154 2.154151 13.049823 3.916052 43 H 3.357917 7.318849 8.664974 7.727042 5.768925 44 H 7.261547 2.101835 2.150317 12.339741 4.910945 45 H 4.091771 8.458375 10.125589 5.636078 7.098644 46 H 2.465310 5.913303 8.071621 5.653778 4.793322 47 H 5.842042 9.910685 11.762638 3.486958 8.898060 48 H 4.859229 7.871182 10.070634 3.488244 7.212936 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851145 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413630 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864493 5.826598 20 C 4.719823 4.818157 2.436562 4.643410 6.142646 21 C 4.797966 2.528503 3.431342 6.004341 5.389247 22 C 3.914220 4.497970 6.158662 4.777199 2.434920 23 C 5.055961 5.075968 2.789396 5.168419 6.510606 24 C 4.938172 5.557744 7.015993 5.309530 3.584436 25 C 5.598201 3.472858 4.011146 6.515066 6.178058 26 C 6.158351 6.705448 8.313998 6.566659 4.720267 27 C 5.220260 5.804079 7.018268 5.359174 4.124492 28 C 7.352377 7.842391 9.418106 7.639648 5.970767 29 C 6.583368 7.084649 8.291882 6.625566 5.510187 30 C 7.534128 8.007000 9.407917 7.664505 6.299917 31 C 8.917969 9.344197 10.716223 8.976316 7.720203 32 H 1.095212 2.810898 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638496 34 H 2.721006 1.089966 2.898343 4.204260 3.024630 35 H 2.159029 4.166125 3.517014 1.090422 2.733231 36 H 2.170125 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697374 4.012198 1.092042 2.723506 38 H 3.226431 2.446554 2.690522 3.761478 3.748615 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161323 5.044253 3.425975 5.658820 6.477103 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941264 2.861603 3.750813 6.231789 5.522238 43 H 4.949314 5.355846 7.154961 5.826332 3.494613 44 H 6.457985 4.455883 4.798670 7.242047 7.036865 45 H 6.334397 6.879523 8.581728 6.861472 4.839885 46 H 4.573005 5.191772 6.164982 4.615498 3.722030 47 H 8.290736 8.752510 10.406922 8.609141 6.866847 48 H 7.054398 7.520011 8.542405 6.965623 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398112 4.190196 6.857559 4.126826 4.810260 22 C 6.645744 7.245278 1.368252 8.000827 8.518336 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744996 1.475048 9.253363 9.116283 25 C 4.530524 4.160766 7.376251 5.128564 4.793559 26 C 9.120737 9.105980 2.508359 10.482700 10.472967 27 C 8.091309 7.513283 2.483405 9.388928 8.886510 28 C 10.315656 10.099423 3.779041 11.669334 11.478153 29 C 9.414271 8.684331 3.762842 10.693717 10.045174 30 C 10.446905 9.911036 4.266838 11.764982 11.284593 31 C 11.800693 11.136594 5.705032 13.103476 12.499019 32 H 2.764789 3.838770 4.315548 3.982448 4.802748 33 H 4.122619 4.471436 3.646381 5.449180 5.723259 34 H 2.942622 4.212122 4.664331 4.231379 5.212358 35 H 4.562689 3.779969 4.065108 5.580960 4.942167 36 H 3.396576 2.952240 5.333822 4.171894 3.800953 37 H 4.583023 4.585397 4.292714 5.540191 5.537590 38 H 3.965332 2.860467 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330079 4.696290 7.080691 3.993468 5.207728 43 H 7.560496 8.280081 2.212982 8.906808 9.541342 44 H 5.405003 4.680738 8.118803 5.875292 5.197072 45 H 9.245217 9.498285 2.735606 10.610022 10.839687 46 H 7.320714 6.546657 2.670844 8.573789 7.909273 47 H 11.252720 11.133500 4.656008 12.615135 12.510777 48 H 9.752990 8.767703 4.633069 10.977098 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826652 0.000000 23 C 4.758957 8.821414 0.000000 24 C 7.918215 2.537393 9.766435 0.000000 25 C 2.090236 7.695703 5.221113 8.150181 0.000000 26 C 9.003314 3.025035 11.070238 1.401045 9.316699 27 C 8.078601 3.766075 9.710878 1.400617 7.961539 28 C 10.076460 4.406671 12.172459 2.421670 10.187051 29 C 9.257056 4.947784 10.945545 2.421382 8.959831 30 C 10.190544 5.204646 12.115778 2.791944 10.024404 31 C 11.451325 6.618714 13.392896 4.230154 11.141238 32 H 4.771648 4.231918 4.832354 5.696926 5.925479 33 H 3.247459 3.810814 6.103122 4.673967 3.887818 34 H 2.644019 4.430021 5.190935 5.953008 4.134143 35 H 6.319821 4.864812 5.706909 4.855060 6.508479 36 H 5.987935 5.799208 4.310926 6.371329 6.459731 37 H 6.876803 4.681373 5.933984 5.332525 7.535324 38 H 3.771937 5.618754 5.064297 5.613402 3.253632 39 H 4.686744 7.215974 3.373129 7.353770 4.248621 40 H 4.576623 8.516304 2.162656 9.981156 5.824621 41 H 5.648966 9.387088 2.140922 9.782588 5.311083 42 H 1.081176 6.848181 4.882678 8.255962 3.151150 43 H 7.545259 1.079838 9.791161 2.941994 8.480707 44 H 3.134362 8.546850 5.754881 8.764131 1.080414 45 H 9.151713 2.730049 11.315507 2.161486 9.687290 46 H 7.431223 4.028052 8.798810 2.145880 7.197876 47 H 10.952591 5.071799 13.167734 3.406368 11.125307 48 H 9.584114 5.889881 11.097363 3.406282 9.060917 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148988 8.075959 7.527904 8.390403 33 H 5.777814 4.945384 6.873892 6.188593 7.049721 34 H 6.985779 6.416512 8.216152 7.736871 8.546339 35 H 6.174897 4.652179 7.114095 5.834917 6.967781 36 H 7.647710 6.341378 8.703465 7.575799 8.671486 37 H 6.463149 5.534428 7.556046 6.774781 7.691210 38 H 6.953298 5.251502 7.813081 6.339532 7.545549 39 H 8.744636 6.943004 9.630144 8.022101 9.308770 40 H 11.152234 10.223579 12.387278 11.555193 12.571281 41 H 11.163651 9.422917 12.095397 10.502774 11.794640 42 H 9.271243 8.578432 10.424417 9.811905 10.669299 43 H 2.918954 4.303489 4.249724 5.302159 5.278857 44 H 9.937138 8.431409 10.706436 9.320306 10.423640 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374529 3.334604 0.000000 34 H 9.924497 2.566980 1.782948 0.000000 35 H 8.216356 3.061723 4.256657 4.694776 0.000000 36 H 9.955444 2.505353 4.743356 4.526532 1.777876 37 H 9.003807 2.489528 4.906076 4.832813 1.774882 38 H 8.724919 4.038435 2.560078 3.504351 3.444071 39 H 10.465616 4.291171 4.512847 4.671384 3.443194 40 H 13.936263 4.519376 6.127593 4.697638 6.468644 41 H 12.945128 5.776034 6.578454 6.220292 5.492453 42 H 11.977005 4.679794 3.639198 2.536349 6.705833 43 H 6.621325 5.168725 4.626620 5.191906 5.927369 44 H 11.451998 6.865460 4.777050 5.185850 7.122938 45 H 4.587883 6.828341 5.987998 6.993134 6.630811 46 H 4.602632 5.585725 4.437720 5.914305 3.810942 47 H 2.673018 8.952839 7.771405 9.058201 8.129109 48 H 2.673021 8.063402 6.671910 8.275770 6.063564 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797240 0.000000 39 H 3.077617 4.621771 2.399863 0.000000 40 H 4.995307 6.212460 5.991677 4.955479 0.000000 41 H 4.453616 6.224430 4.735082 2.503623 4.296627 42 H 6.210660 6.993541 4.582502 5.349894 4.205988 43 H 6.844192 5.659191 6.596718 8.270923 9.355817 44 H 7.145239 8.296228 3.771423 4.611089 6.599778 45 H 7.949050 6.662852 7.476478 9.249032 11.191676 46 H 5.522640 4.943095 4.327242 5.919794 9.460118 47 H 9.684763 8.462146 8.848599 10.690279 13.295986 48 H 7.829875 7.198154 6.429661 8.000176 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132312 0.000000 43 H 10.429064 7.498134 0.000000 44 H 5.515680 4.167306 9.335123 0.000000 45 H 11.601650 9.297533 2.271410 10.387023 0.000000 46 H 8.400228 7.998526 4.771079 7.636461 4.294261 47 H 13.148886 11.253773 4.707467 11.655012 2.462723 48 H 10.447398 10.229911 6.321825 9.306489 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463151598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000452 -0.000003193 -0.000001960 2 9 0.000000303 -0.000002410 -0.000000586 3 9 -0.000000074 0.000001249 -0.000000274 4 8 -0.000000177 0.000001430 0.000000592 5 7 -0.000000158 -0.000001181 0.000002962 6 7 -0.000000167 -0.000000237 -0.000001300 7 7 -0.000000138 0.000000345 0.000003455 8 7 -0.000000109 -0.000001476 0.000004776 9 7 -0.000000309 0.000002720 0.000000133 10 6 -0.000000005 0.000000066 -0.000000046 11 6 0.000000266 -0.000000470 -0.000001600 12 6 0.000000079 -0.000001493 0.000001196 13 6 0.000000098 0.000000383 -0.000000033 14 6 0.000000111 0.000001042 -0.000002808 15 6 0.000000298 -0.000000982 -0.000001624 16 6 0.000000047 -0.000000906 -0.000000294 17 6 -0.000000243 0.000001898 0.000000152 18 6 0.000000121 -0.000001124 -0.000001408 19 6 0.000000069 -0.000000623 -0.000000434 20 6 -0.000000219 0.000002209 0.000000158 21 6 -0.000000257 -0.000001728 0.000003435 22 6 0.000000276 -0.000002713 -0.000001398 23 6 -0.000000074 0.000000968 -0.000000324 24 6 0.000000220 -0.000000326 -0.000000971 25 6 -0.000000335 0.000000096 0.000004937 26 6 0.000000335 -0.000001070 -0.000001227 27 6 -0.000000052 0.000001337 -0.000000625 28 6 0.000000061 -0.000000219 -0.000001214 29 6 0.000000123 0.000002071 -0.000000125 30 6 -0.000000030 0.000001305 -0.000000508 31 6 -0.000000444 0.000002005 -0.000000007 32 1 0.000000244 -0.000001413 -0.000002078 33 1 0.000000072 -0.000001403 0.000001523 34 1 0.000000165 -0.000002549 0.000000832 35 1 -0.000000065 0.000001974 -0.000002362 36 1 0.000000019 0.000001472 -0.000002926 37 1 0.000000174 0.000000661 -0.000004031 38 1 -0.000000281 0.000001527 0.000001749 39 1 -0.000000302 0.000002890 0.000000453 40 1 0.000000182 -0.000001609 -0.000000721 41 1 -0.000000324 0.000003436 0.000000326 42 1 0.000000157 -0.000003128 0.000002913 43 1 0.000000487 -0.000003722 -0.000001582 44 1 -0.000000435 0.000000985 0.000005765 45 1 0.000000292 -0.000002325 -0.000001671 46 1 -0.000000216 0.000001881 -0.000000324 47 1 0.000000105 -0.000000928 -0.000001158 48 1 -0.000000346 0.000003275 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000073 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 51 DE= -5.59D-11 DEPred=-3.42D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00048 0.00280 0.00374 0.00491 0.00573 Eigenvalues --- 0.00896 0.00944 0.01300 0.01425 0.01505 Eigenvalues --- 0.01598 0.01842 0.01949 0.02087 0.02102 Eigenvalues --- 0.02147 0.02153 0.02180 0.02187 0.02190 Eigenvalues --- 0.02202 0.02207 0.02210 0.02220 0.02237 Eigenvalues --- 0.02261 0.02273 0.02281 0.02316 0.02494 Eigenvalues --- 0.02501 0.02568 0.02720 0.02818 0.04003 Eigenvalues --- 0.04877 0.05109 0.05189 0.05589 0.05648 Eigenvalues --- 0.05729 0.05804 0.06121 0.06751 0.07079 Eigenvalues --- 0.07670 0.08215 0.08390 0.09272 0.12559 Eigenvalues --- 0.14470 0.15307 0.15891 0.15948 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16081 0.16197 0.16373 0.17081 Eigenvalues --- 0.17651 0.19557 0.20557 0.21766 0.22115 Eigenvalues --- 0.22523 0.22780 0.23418 0.23981 0.24055 Eigenvalues --- 0.24396 0.24450 0.24911 0.24959 0.25013 Eigenvalues --- 0.25301 0.25626 0.25978 0.26997 0.27719 Eigenvalues --- 0.28449 0.29216 0.29489 0.30802 0.31569 Eigenvalues --- 0.32778 0.33141 0.33962 0.34063 0.34483 Eigenvalues --- 0.34562 0.34578 0.34695 0.34975 0.35162 Eigenvalues --- 0.35432 0.35478 0.35502 0.35563 0.35634 Eigenvalues --- 0.35670 0.35730 0.35922 0.36090 0.36322 Eigenvalues --- 0.37139 0.39722 0.40594 0.42299 0.42506 Eigenvalues --- 0.43049 0.43474 0.44691 0.45956 0.46376 Eigenvalues --- 0.46723 0.46805 0.47342 0.47510 0.47649 Eigenvalues --- 0.48077 0.49164 0.49835 0.50601 0.52718 Eigenvalues --- 0.53317 0.53354 0.54777 0.56971 0.61101 Eigenvalues --- 0.63671 0.66295 1.29246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.10254859D-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: 0.37841 0.62159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 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-3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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 0.000025 0.000004 NO Predicted change in Energy=-3.426949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560138 2.612000 2 9 0 -3.552213 -0.911048 1.745655 3 9 0 -6.943069 -0.983036 -1.477821 4 8 0 -0.785009 0.298151 -1.230220 5 7 0 -2.192995 2.003640 0.779036 6 7 0 1.566535 -1.041454 0.239804 7 7 0 -1.985884 2.739951 -0.332013 8 7 0 -3.815964 3.469096 0.763793 9 7 0 8.688784 0.796555 -1.724870 10 6 0 -1.505401 -0.183537 -0.122286 11 6 0 -0.868993 -1.543424 0.285281 12 6 0 -1.379019 0.831671 1.039067 13 6 0 -2.976899 -0.398779 -0.489388 14 6 0 -0.780940 -2.493023 -0.912067 15 6 0 0.495681 -1.356659 0.897386 16 6 0 -3.934028 -0.757218 0.457702 17 6 0 -3.423576 -0.245637 -1.802505 18 6 0 2.664848 -0.936499 1.069392 19 6 0 -5.270647 -0.959330 0.161951 20 6 0 -4.756594 -0.439898 -2.153067 21 6 0 -3.293493 2.441118 1.410279 22 6 0 2.410087 -1.179602 2.391554 23 6 0 -5.655593 -0.793372 -1.159931 24 6 0 3.969125 -0.574432 0.483273 25 6 0 -2.982727 3.607687 -0.296069 26 6 0 5.153927 -0.668009 1.225173 27 6 0 4.027207 -0.127122 -0.842724 28 6 0 6.370074 -0.314272 0.662841 29 6 0 5.239224 0.227593 -1.415857 30 6 0 6.414221 0.135988 -0.662048 31 6 0 7.674203 0.501933 -1.251099 32 1 0 -1.523718 -1.975476 1.049582 33 1 0 -0.333127 1.138594 1.117555 34 1 0 -1.706396 0.406846 1.987947 35 1 0 -0.117200 -2.072649 -1.668212 36 1 0 -1.769026 -2.648650 -1.351137 37 1 0 -0.384577 -3.459306 -0.593085 38 1 0 -1.019292 1.235627 -1.346942 39 1 0 -2.698131 0.024371 -2.560899 40 1 0 -5.980149 -1.232973 0.932554 41 1 0 -5.100865 -0.321995 -3.173293 42 1 0 -3.660558 1.989014 2.321217 43 1 0 3.088546 -1.148515 3.231063 44 1 0 -3.105073 4.364412 -1.057445 45 1 0 5.132276 -1.031689 2.246797 46 1 0 3.108916 -0.060023 -1.414154 47 1 0 7.285546 -0.389762 1.238649 48 1 0 5.282102 0.576098 -2.441643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536144 4.239742 6.294796 0.000000 5 N 4.972931 3.358160 6.047879 2.988014 0.000000 6 N 2.561387 5.337244 8.681417 3.079816 4.868000 7 N 5.886509 4.483290 6.304538 2.865530 1.348880 8 N 7.040623 4.496586 5.884310 4.818472 2.186739 9 N 9.346854 12.837541 15.734764 9.499781 11.231194 10 C 3.803254 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119657 6.349563 2.386461 3.818172 12 C 3.568442 2.873866 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416387 2.827548 14 C 3.954434 4.152841 6.369613 2.809251 5.007366 15 C 1.745486 4.159757 7.817685 2.984170 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279755 17 C 6.216642 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253785 9.939946 4.325978 5.685716 19 C 6.529119 2.337405 2.342309 4.862134 4.316472 20 C 7.368811 4.107621 2.351941 4.143653 4.597842 21 C 5.815133 3.378821 5.778006 4.225759 1.341996 22 C 1.715946 6.003193 10.123844 5.050706 5.824226 23 C 7.474331 3.588939 1.339634 4.991889 4.855148 24 C 3.982023 7.633967 11.094540 5.128279 6.686228 25 C 7.007666 4.991184 6.177021 4.081131 2.086263 26 C 4.701166 8.725070 12.399303 6.498721 7.830325 27 C 4.971842 8.047475 11.021928 4.846487 6.772087 28 C 6.076209 9.999021 13.500721 7.426571 8.871999 29 C 6.289651 9.411750 12.242456 6.027505 7.950457 30 C 6.757454 10.306461 13.428883 7.223436 8.924629 31 C 8.191467 11.705104 14.694256 8.461691 10.185193 32 H 2.791067 2.394225 6.061523 3.303418 4.044069 33 H 3.269990 3.867564 7.411384 2.534282 2.078943 34 H 3.209282 2.280919 6.431645 3.349234 2.061067 35 H 4.397436 4.980273 6.914910 2.501699 5.187878 36 H 4.821216 3.973555 5.437006 3.109107 5.134315 37 H 3.894864 4.690121 7.066009 3.832071 5.915815 38 H 5.159947 4.537406 6.326984 0.973331 2.546999 39 H 6.416321 4.488973 4.495267 2.346423 3.915078 40 H 6.945648 2.580628 2.607603 5.831930 4.984152 41 H 8.321793 5.190506 2.589462 4.773545 5.430027 42 H 5.669821 2.958610 5.834437 4.872423 2.128915 43 H 2.452484 6.809002 11.083062 6.082788 6.621419 44 H 7.964791 5.990641 6.595615 4.684765 3.126946 45 H 4.427668 8.699773 12.636815 6.990878 8.063940 46 H 4.900805 7.421541 10.094474 3.914687 6.097462 47 H 6.778661 10.862127 14.497746 8.467726 9.786845 48 H 7.115447 9.888892 12.361822 6.193112 8.263638 6 7 8 9 10 6 N 0.000000 7 N 5.219739 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613453 10.939167 13.027074 0.000000 10 C 3.209972 2.970123 4.411980 10.365822 0.000000 11 C 2.487135 4.469429 5.834293 10.043273 1.555770 12 C 3.581021 2.426866 3.601456 10.440367 1.547696 13 C 4.646240 3.295225 4.151501 11.791667 1.531796 14 C 2.990735 5.401146 6.896866 10.057716 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512210 4.080332 4.239029 12.904000 2.561976 17 C 5.450281 3.625334 4.532009 12.157363 2.550762 18 C 1.380407 6.091759 7.842423 6.862884 4.402049 19 C 6.838118 4.971755 4.699923 14.195385 3.854831 20 C 6.787464 4.593965 4.967202 13.508900 3.841881 21 C 6.092470 2.198801 1.321991 12.494348 3.526307 22 C 2.315317 6.488857 7.938748 7.763516 4.758422 23 C 7.360702 5.161065 5.025295 14.443275 4.321192 24 C 2.459640 6.863815 8.777040 5.388013 5.521770 25 C 6.526672 1.322102 1.355286 12.090000 4.072600 26 C 3.738956 8.063244 9.888754 4.831451 6.811535 27 C 2.839503 6.681182 8.776618 4.833390 5.579603 28 C 4.876653 8.952097 10.866437 3.508777 7.915594 29 C 4.223783 7.725855 9.861777 3.509797 6.879849 30 C 5.069494 8.800642 10.853540 2.596070 7.944423 31 C 6.473673 9.958449 12.036934 1.157859 9.274115 32 H 3.328333 4.935347 5.914341 10.939696 2.141181 33 H 3.021882 2.719778 4.205537 9.465266 2.158578 34 H 3.983171 3.302077 3.914871 11.045210 2.200462 35 H 2.745698 5.332779 7.092704 9.261798 2.808155 36 H 4.029906 5.488412 6.788940 11.017028 2.767012 37 H 3.216606 6.408052 7.849732 10.085593 3.494075 38 H 3.793330 2.056058 4.155113 9.725346 1.936520 39 H 5.212226 3.584635 4.916225 11.443647 2.722621 40 H 7.580832 5.773856 5.178960 15.045215 4.715652 41 H 7.524697 5.210710 5.614623 13.910554 4.717539 42 H 6.390502 3.226154 2.154151 13.049867 3.916042 43 H 3.357917 7.318847 8.664989 7.727046 5.768924 44 H 7.261553 2.101834 2.150317 12.339778 4.910938 45 H 4.091775 8.458352 10.125580 5.636077 7.098639 46 H 2.465304 5.913364 8.071686 5.653778 4.793339 47 H 5.842044 9.910675 11.762644 3.486958 8.898057 48 H 4.859225 7.871240 10.070704 3.488244 7.212951 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851137 4.491656 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413640 5.877776 4.268771 2.216170 19 C 4.441951 4.372846 2.449436 4.864484 5.826601 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797958 2.528503 3.431324 6.004329 5.389250 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055962 5.075967 2.789396 5.168413 6.510608 24 C 4.938172 5.557759 7.015994 5.309528 3.584436 25 C 5.598195 3.472856 4.011132 6.515059 6.178057 26 C 6.158353 6.705450 8.313996 6.566666 4.720269 27 C 5.220257 5.804111 7.018273 5.359158 4.124491 28 C 7.352378 7.842397 9.418104 7.639653 5.970769 29 C 6.583365 7.084681 8.291886 6.625551 5.510186 30 C 7.534127 8.007020 9.407919 7.664499 6.299917 31 C 8.917968 9.344218 10.716224 8.976310 7.720203 32 H 1.095213 2.810894 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638501 34 H 2.721005 1.089966 2.898344 4.204259 3.024635 35 H 2.159029 4.166129 3.517008 1.090422 2.733233 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446553 2.690522 3.761484 3.748612 39 H 3.728869 3.918105 2.132587 3.568129 4.905855 40 H 5.161323 5.044253 3.425975 5.658810 6.477106 41 H 5.600211 5.738210 3.423518 5.337440 6.997306 42 H 4.941254 2.861602 3.750793 6.231772 5.522241 43 H 4.949314 5.355850 7.154962 5.826332 3.494613 44 H 6.457979 4.455881 4.798657 7.242040 7.036863 45 H 6.334403 6.879512 8.581725 6.861490 4.839889 46 H 4.572999 5.191818 6.164990 4.615469 3.722026 47 H 8.290739 8.752509 10.406919 8.609150 6.866849 48 H 7.054393 7.520053 8.542411 6.965600 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398094 4.190174 6.857575 4.126803 4.810234 22 C 6.645749 7.245277 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744993 1.475048 9.253366 9.116280 25 C 4.530512 4.160746 7.376261 5.128548 4.793536 26 C 9.120739 9.105975 2.508359 10.482702 10.472963 27 C 8.091316 7.513282 2.483405 9.388932 8.886507 28 C 10.315658 10.099417 3.779041 11.669335 11.478148 29 C 9.414278 8.684328 3.762843 10.693721 10.045168 30 C 10.446909 9.911031 4.266838 11.764984 11.284587 31 C 11.800698 11.136589 5.705033 13.103478 12.499012 32 H 2.764790 3.838776 4.315548 3.982451 4.802754 33 H 4.122619 4.471434 3.646394 5.449180 5.723256 34 H 2.942624 4.212122 4.664343 4.231380 5.212358 35 H 4.562679 3.779964 4.065109 5.580949 4.942159 36 H 3.396564 2.952243 5.333822 4.171881 3.800953 37 H 4.583015 4.585398 4.292712 5.540184 5.537590 38 H 3.965332 2.860466 4.912198 5.016833 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149219 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330054 4.696266 7.080710 3.993438 5.207699 43 H 7.560502 8.280081 2.212982 8.906815 9.541343 44 H 5.404991 4.680717 8.118810 5.875276 5.197048 45 H 9.245218 9.498281 2.735607 10.610025 10.839685 46 H 7.320723 6.546658 2.670844 8.573794 7.909270 47 H 11.252721 11.133494 4.656008 12.615136 12.510771 48 H 9.752999 8.767701 4.633070 10.977101 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758931 8.821418 0.000000 24 C 7.918239 2.537394 9.766435 0.000000 25 C 2.090236 7.695706 5.221091 8.150199 0.000000 26 C 9.003324 3.025034 11.070237 1.401045 9.316699 27 C 8.078647 3.766078 9.710877 1.400617 7.961583 28 C 10.076477 4.406671 12.172457 2.421670 10.187059 29 C 9.257106 4.947787 10.945543 2.421382 8.959879 30 C 10.190578 5.204647 12.115775 2.791944 10.024434 31 C 11.451364 6.618716 13.392893 4.230154 11.141272 32 H 4.771636 4.231917 4.832360 5.696926 5.925470 33 H 3.247464 3.810818 6.103120 4.673986 3.887818 34 H 2.644020 4.430028 5.190936 5.953024 4.134143 35 H 6.319813 4.864814 5.706899 4.855059 6.508474 36 H 5.987918 5.799208 4.310918 6.371328 6.459721 37 H 6.876792 4.681374 5.933980 5.332520 7.535316 38 H 3.771932 5.618747 5.064297 5.613403 3.253626 39 H 4.686724 7.215970 3.373129 7.353765 4.248601 40 H 4.576601 8.516312 2.162656 9.981161 5.824606 41 H 5.648940 9.387087 2.140922 9.782582 5.311057 42 H 1.081176 6.848197 4.882646 8.255989 3.151150 43 H 7.545273 1.079838 9.791166 2.941996 8.480712 44 H 3.134362 8.546851 5.754859 8.764146 1.080414 45 H 9.151707 2.730045 11.315508 2.161486 9.687273 46 H 7.431284 4.028055 8.798810 2.145880 7.197939 47 H 10.952598 5.071798 13.167732 3.406368 11.125304 48 H 9.584177 5.889885 11.097360 3.406282 9.060983 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806706 6.148985 8.075960 7.527901 8.390402 33 H 5.777816 4.945427 6.873900 6.188635 7.049746 34 H 6.985783 6.416543 8.216160 7.736902 8.546360 35 H 6.174906 4.652163 7.114101 5.834902 6.967777 36 H 7.647717 6.341365 8.703469 7.575786 8.671481 37 H 6.463159 5.534403 7.556051 6.774756 7.691200 38 H 6.953289 5.251521 7.813075 6.339550 7.545555 39 H 8.744629 6.943000 9.630136 8.022096 9.308762 40 H 11.152239 10.223585 12.387282 11.555199 12.571285 41 H 11.163645 9.422910 12.095389 10.502765 11.794631 42 H 9.271258 8.578478 10.424439 9.811954 10.669337 43 H 2.918951 4.303495 4.249724 5.302165 5.278861 44 H 9.937136 8.431453 10.706441 9.320355 10.423668 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395456 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374556 3.334600 0.000000 34 H 9.924520 2.566974 1.782948 0.000000 35 H 8.216351 3.061723 4.256666 4.694778 0.000000 36 H 9.955438 2.505353 4.743359 4.526528 1.777876 37 H 9.003796 2.489528 4.906080 4.832810 1.774882 38 H 8.724926 4.038434 2.560074 3.504351 3.444078 39 H 10.465608 4.291178 4.512844 4.671384 3.443194 40 H 13.936268 4.519378 6.127593 4.697640 6.468633 41 H 12.945117 5.776041 6.578451 6.220292 5.492447 42 H 11.977047 4.679777 3.639205 2.536351 6.705821 43 H 6.621329 5.168724 4.626622 5.191913 5.927371 44 H 11.452031 6.865451 4.777050 5.185850 7.122933 45 H 4.587882 6.828347 5.987984 6.993127 6.630829 46 H 4.602632 5.585719 4.437780 5.914346 3.810910 47 H 2.673017 8.952841 7.771404 9.058203 8.129120 48 H 2.673021 8.063397 6.671963 8.275809 6.063540 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797245 0.000000 39 H 3.077629 4.621778 2.399862 0.000000 40 H 4.995292 6.212451 5.991677 4.955479 0.000000 41 H 4.453619 6.224433 4.735080 2.503623 4.296627 42 H 6.210636 6.993525 4.582496 5.349874 4.205958 43 H 6.844192 5.659191 6.596710 8.270920 9.355827 44 H 7.145230 8.296221 3.771417 4.611067 6.599763 45 H 7.949067 6.662877 7.476460 9.249026 11.191681 46 H 5.522615 4.943053 4.327277 5.919793 9.460124 47 H 9.684773 8.462159 8.848587 10.690270 13.295990 48 H 7.829853 7.198118 6.429690 8.000171 11.895219 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429063 7.498154 0.000000 44 H 5.515652 4.167305 9.335126 0.000000 45 H 11.601647 9.297532 2.271400 10.387003 0.000000 46 H 8.400221 7.998583 4.771086 7.636526 4.294261 47 H 13.148878 11.253786 4.707464 11.655006 2.462722 48 H 10.447387 10.229972 6.321832 9.306558 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466133201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2998 211. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000248 -0.000002801 -0.000001718 2 9 0.000000181 -0.000002421 -0.000000579 3 9 -0.000000114 0.000001225 -0.000000315 4 8 -0.000000076 0.000001224 0.000000535 5 7 0.000000193 -0.000001073 0.000002887 6 7 0.000000303 -0.000000011 -0.000001344 7 7 -0.000000668 0.000000017 0.000003717 8 7 -0.000000225 -0.000001059 0.000004604 9 7 -0.000000107 0.000002793 0.000000042 10 6 0.000000050 -0.000000069 0.000000179 11 6 0.000000045 -0.000000497 -0.000001706 12 6 0.000000073 -0.000001273 0.000001435 13 6 -0.000000167 0.000000294 -0.000000107 14 6 0.000000047 0.000001027 -0.000002831 15 6 0.000000205 -0.000001386 -0.000001613 16 6 0.000000098 -0.000000883 -0.000000375 17 6 -0.000000192 0.000001914 0.000000195 18 6 0.000000166 -0.000000988 -0.000001304 19 6 0.000000105 -0.000000623 -0.000000464 20 6 -0.000000213 0.000002251 0.000000119 21 6 0.000000112 -0.000002284 0.000003394 22 6 0.000000495 -0.000003017 -0.000001702 23 6 -0.000000039 0.000000949 -0.000000146 24 6 -0.000000076 -0.000000228 -0.000001069 25 6 -0.000000232 0.000000443 0.000004793 26 6 0.000000140 -0.000001166 -0.000001210 27 6 -0.000000152 0.000001284 -0.000000475 28 6 0.000000176 -0.000000375 -0.000000900 29 6 -0.000000294 0.000002102 -0.000000166 30 6 0.000000035 0.000001291 -0.000000475 31 6 -0.000000361 0.000002029 -0.000000064 32 1 0.000000290 -0.000001380 -0.000002172 33 1 -0.000000016 -0.000001409 0.000001576 34 1 0.000000214 -0.000002590 0.000000771 35 1 0.000000004 0.000002018 -0.000002416 36 1 0.000000090 0.000001506 -0.000002855 37 1 0.000000209 0.000000687 -0.000004041 38 1 -0.000000241 0.000001584 0.000001690 39 1 -0.000000270 0.000002853 0.000000468 40 1 0.000000203 -0.000001614 -0.000000680 41 1 -0.000000345 0.000003433 0.000000282 42 1 0.000000069 -0.000003110 0.000002979 43 1 0.000000428 -0.000003707 -0.000001674 44 1 -0.000000476 0.000001063 0.000005755 45 1 0.000000342 -0.000002364 -0.000001781 46 1 -0.000000105 0.000001955 -0.000000267 47 1 0.000000183 -0.000000987 -0.000001177 48 1 -0.000000336 0.000003376 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000071 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 52 DE= 2.09D-11 DEPred=-3.43D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00257 0.00338 0.00481 0.00563 Eigenvalues --- 0.00897 0.00937 0.01274 0.01425 0.01502 Eigenvalues --- 0.01591 0.01842 0.01946 0.02084 0.02101 Eigenvalues --- 0.02145 0.02153 0.02171 0.02187 0.02192 Eigenvalues --- 0.02203 0.02207 0.02210 0.02220 0.02237 Eigenvalues --- 0.02260 0.02273 0.02281 0.02319 0.02485 Eigenvalues --- 0.02505 0.02551 0.02720 0.02808 0.04001 Eigenvalues --- 0.04864 0.05068 0.05163 0.05540 0.05646 Eigenvalues --- 0.05663 0.05737 0.05961 0.06679 0.07056 Eigenvalues --- 0.07671 0.08229 0.08384 0.09263 0.12557 Eigenvalues --- 0.14376 0.15012 0.15804 0.15929 0.15984 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16015 0.16076 0.16191 0.16326 0.17065 Eigenvalues --- 0.17653 0.19414 0.20561 0.21438 0.22061 Eigenvalues --- 0.22471 0.22762 0.23398 0.23926 0.24032 Eigenvalues --- 0.24348 0.24463 0.24886 0.24924 0.24999 Eigenvalues --- 0.25286 0.25635 0.25973 0.26974 0.27673 Eigenvalues --- 0.28247 0.29164 0.29492 0.30785 0.31546 Eigenvalues --- 0.32666 0.32846 0.33877 0.34057 0.34467 Eigenvalues --- 0.34560 0.34576 0.34692 0.34979 0.35173 Eigenvalues --- 0.35423 0.35475 0.35504 0.35548 0.35627 Eigenvalues --- 0.35662 0.35725 0.35923 0.36082 0.36296 Eigenvalues --- 0.37126 0.39734 0.40565 0.42315 0.42466 Eigenvalues --- 0.43007 0.43268 0.44513 0.45941 0.46305 Eigenvalues --- 0.46723 0.46770 0.47339 0.47499 0.47649 Eigenvalues --- 0.48056 0.48809 0.49834 0.50599 0.52676 Eigenvalues --- 0.53179 0.53278 0.54688 0.56966 0.61008 Eigenvalues --- 0.63308 0.65954 1.29160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.85753115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65945 0.34055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 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1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 -0.00001 -0.00001 0.00631 D2 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00640 D4 3.12611 0.00000 -0.00000 0.00000 0.00000 3.12611 D5 -2.89204 -0.00000 -0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 -0.00000 -0.00000 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D80 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00001 0.00556 D86 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00001 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D89 -2.95437 0.00000 0.00001 0.00000 0.00001 -2.95435 D90 0.18741 0.00000 0.00001 0.00000 0.00001 0.18742 D91 0.19610 0.00000 0.00001 -0.00000 0.00001 0.19611 D92 -2.94531 0.00000 0.00001 -0.00000 0.00001 -2.94530 D93 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.590445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560141 2.611999 2 9 0 -3.552213 -0.911042 1.745658 3 9 0 -6.943074 -0.983039 -1.477811 4 8 0 -0.785011 0.298138 -1.230228 5 7 0 -2.192986 2.003640 0.779027 6 7 0 1.566532 -1.041456 0.239804 7 7 0 -1.985877 2.739946 -0.332026 8 7 0 -3.815940 3.469114 0.763794 9 7 0 8.688778 0.796576 -1.724860 10 6 0 -1.505402 -0.183543 -0.122291 11 6 0 -0.868996 -1.543431 0.285278 12 6 0 -1.379015 0.831668 1.039059 13 6 0 -2.976902 -0.398784 -0.489388 14 6 0 -0.780940 -2.493030 -0.912069 15 6 0 0.495678 -1.356665 0.897385 16 6 0 -3.934029 -0.757217 0.457706 17 6 0 -3.423581 -0.245648 -1.802505 18 6 0 2.664845 -0.936502 1.069392 19 6 0 -5.270649 -0.959327 0.161958 20 6 0 -4.756600 -0.439907 -2.153064 21 6 0 -3.293475 2.441131 1.410278 22 6 0 2.410083 -1.179609 2.391553 23 6 0 -5.655597 -0.793376 -1.159924 24 6 0 3.969121 -0.574431 0.483275 25 6 0 -2.982709 3.607695 -0.296075 26 6 0 5.153924 -0.668020 1.225171 27 6 0 4.027201 -0.127105 -0.842717 28 6 0 6.370071 -0.314279 0.662841 29 6 0 5.239218 0.227615 -1.415848 30 6 0 6.414216 0.135998 -0.662042 31 6 0 7.674197 0.501949 -1.251091 32 1 0 -1.523722 -1.975481 1.049580 33 1 0 -0.333122 1.138587 1.117545 34 1 0 -1.706392 0.406846 1.987940 35 1 0 -0.117199 -2.072657 -1.668213 36 1 0 -1.769026 -2.648656 -1.351141 37 1 0 -0.384580 -3.459313 -0.593085 38 1 0 -1.019292 1.235614 -1.346954 39 1 0 -2.698136 0.024355 -2.560902 40 1 0 -5.980150 -1.232966 0.932564 41 1 0 -5.100873 -0.322008 -3.173290 42 1 0 -3.660537 1.989033 2.321219 43 1 0 3.088543 -1.148523 3.231062 44 1 0 -3.105053 4.364420 -1.057450 45 1 0 5.132274 -1.031713 2.246790 46 1 0 3.108909 -0.059997 -1.414144 47 1 0 7.285544 -0.389778 1.238647 48 1 0 5.282094 0.576133 -2.441629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536145 4.239743 6.294796 0.000000 5 N 4.972928 3.358162 6.047885 2.988015 0.000000 6 N 2.561387 5.337242 8.681417 3.079815 4.867992 7 N 5.886508 4.483291 6.304542 2.865532 1.348880 8 N 7.040618 4.496597 5.884337 4.818479 2.186739 9 N 9.346853 12.837535 15.734766 9.499778 11.231172 10 C 3.803253 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119660 6.349563 2.386459 3.818173 12 C 3.568440 2.873867 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954435 4.152848 6.369618 2.809246 5.007367 15 C 1.745486 4.159756 7.817684 2.984171 4.305180 16 C 5.219134 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253782 9.939945 4.325979 5.685707 19 C 6.529115 2.337405 2.342309 4.862135 4.316476 20 C 7.368809 4.107621 2.351941 4.143653 4.597847 21 C 5.815128 3.378830 5.778025 4.225764 1.341996 22 C 1.715946 6.003189 10.123842 5.050709 5.824222 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633962 11.094540 5.128278 6.686215 25 C 7.007664 4.991192 6.177041 4.081138 2.086264 26 C 4.701166 8.725066 12.399303 6.498722 7.830319 27 C 4.971842 8.047469 11.021928 4.846481 6.772064 28 C 6.076209 9.999017 13.500721 7.426572 8.871989 29 C 6.289650 9.411743 12.242457 6.027500 7.950433 30 C 6.757453 10.306455 13.428884 7.223434 8.924611 31 C 8.191467 11.705098 14.694257 8.461688 10.185173 32 H 2.791068 2.394229 6.061520 3.303417 4.044072 33 H 3.269987 3.867564 7.411386 2.534284 2.078943 34 H 3.209278 2.280918 6.431645 3.349234 2.061067 35 H 4.397435 4.980279 6.914918 2.501694 5.187877 36 H 4.821217 3.973565 5.437012 3.109100 5.134317 37 H 3.894866 4.690128 7.066012 3.832067 5.915816 38 H 5.159949 4.537408 6.326985 0.973331 2.547001 39 H 6.416320 4.488973 4.495267 2.346423 3.915082 40 H 6.945643 2.580627 2.607603 5.831931 4.984156 41 H 8.321790 5.190506 2.589462 4.773545 5.430032 42 H 5.669814 2.958621 5.834457 4.872428 2.128915 43 H 2.452485 6.808998 11.083060 6.082792 6.621416 44 H 7.964790 5.990649 6.595637 4.684773 3.126947 45 H 4.427669 8.699771 12.636814 6.990882 8.063941 46 H 4.900804 7.421534 10.094475 3.914677 6.097433 47 H 6.778661 10.862124 14.497747 8.467728 9.786839 48 H 7.115446 9.888885 12.361824 6.193104 8.263608 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939147 13.027042 0.000000 10 C 3.209969 2.970124 4.411988 10.365817 0.000000 11 C 2.487135 4.469430 5.834300 10.043273 1.555770 12 C 3.581012 2.426867 3.601457 10.440352 1.547696 13 C 4.646239 3.295227 4.151517 11.791665 1.531797 14 C 2.990736 5.401145 6.896876 10.057719 2.546041 15 C 1.295568 4.944876 6.472715 8.867891 2.533826 16 C 5.512208 4.080334 4.239046 12.903996 2.561977 17 C 5.450281 3.625338 4.532030 12.157364 2.550762 18 C 1.380407 6.091753 7.842411 6.862884 4.402047 19 C 6.838118 4.971758 4.699945 14.195383 3.854831 20 C 6.787464 4.593969 4.967227 13.508902 3.841881 21 C 6.092461 2.198801 1.321991 12.494320 3.526313 22 C 2.315317 6.488857 7.938740 7.763516 4.758423 23 C 7.360702 5.161069 5.025321 14.443275 4.321192 24 C 2.459639 6.863805 8.777022 5.388013 5.521767 25 C 6.526666 1.322102 1.355286 12.089972 4.072607 26 C 3.738955 8.063241 9.888741 4.831451 6.811534 27 C 2.839504 6.681160 8.776590 4.833390 5.579597 28 C 4.876653 8.952091 10.866420 3.508777 7.915593 29 C 4.223783 7.725831 9.861746 3.509797 6.879843 30 C 5.069494 8.800626 10.853514 2.596069 7.944419 31 C 6.473673 9.958431 12.036905 1.157859 9.274111 32 H 3.328334 4.935350 5.914352 10.939697 2.141181 33 H 3.021870 2.719781 4.205534 9.465248 2.158579 34 H 3.983164 3.302077 3.914870 11.045195 2.200462 35 H 2.745697 5.332776 7.092712 9.261800 2.808155 36 H 4.029906 5.488411 6.788955 11.017030 2.767011 37 H 3.216609 6.408052 7.849743 10.085600 3.494075 38 H 3.793327 2.056059 4.155119 9.725338 1.936520 39 H 5.212226 3.584639 4.916244 11.443649 2.722620 40 H 7.580831 5.773858 5.178981 15.045211 4.715652 41 H 7.524699 5.210714 5.614650 13.910559 4.717539 42 H 6.390493 3.226154 2.154151 13.049839 3.916048 43 H 3.357917 7.318848 8.664979 7.727044 5.768925 44 H 7.261547 2.101835 2.150317 12.339748 4.910945 45 H 4.091774 8.458356 10.125575 5.636077 7.098640 46 H 2.465306 5.913333 8.071653 5.653777 4.793330 47 H 5.842043 9.910673 11.762630 3.486958 8.898057 48 H 4.859226 7.871208 10.070665 3.488244 7.212943 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851142 4.491655 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413632 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864490 5.826600 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797963 2.528503 3.431336 6.004337 5.389248 22 C 3.914220 4.497971 6.158662 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168418 6.510607 24 C 4.938171 5.557749 7.015993 5.309529 3.584436 25 C 5.598201 3.472858 4.011145 6.515066 6.178058 26 C 6.158352 6.705445 8.313996 6.566664 4.720268 27 C 5.220258 5.804094 7.018270 5.359164 4.124491 28 C 7.352378 7.842390 9.418104 7.639651 5.970768 29 C 6.583366 7.084663 8.291883 6.625557 5.510186 30 C 7.534127 8.007007 9.407917 7.664502 6.299917 31 C 8.917968 9.344204 10.716222 8.976312 7.720202 32 H 1.095212 2.810897 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638496 34 H 2.721005 1.089966 2.898343 4.204260 3.024632 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170125 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446554 2.690523 3.761479 3.748613 39 H 3.728867 3.918106 2.132587 3.568125 4.905855 40 H 5.161324 5.044254 3.425975 5.658817 6.477105 41 H 5.600210 5.738212 3.423518 5.337440 6.997306 42 H 4.941260 2.861603 3.750806 6.231783 5.522239 43 H 4.949314 5.355848 7.154962 5.826331 3.494613 44 H 6.457985 4.455883 4.798670 7.242048 7.036864 45 H 6.334400 6.879513 8.581726 6.861483 4.839888 46 H 4.573001 5.191795 6.164985 4.615480 3.722027 47 H 8.290738 8.752505 10.406919 8.609147 6.866848 48 H 7.054394 7.520031 8.542407 6.965609 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398107 4.190189 6.857564 4.126819 4.810251 22 C 6.645746 7.245278 1.368252 8.000830 8.518336 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744994 1.475048 9.253364 9.116281 25 C 4.530524 4.160764 7.376252 5.128563 4.793556 26 C 9.120737 9.105977 2.508359 10.482701 10.472965 27 C 8.091312 7.513282 2.483405 9.388929 8.886508 28 C 10.315656 10.099419 3.779041 11.669334 11.478150 29 C 9.414274 8.684328 3.762843 10.693718 10.045170 30 C 10.446906 9.911032 4.266838 11.764982 11.284589 31 C 11.800695 11.136590 5.705032 13.103476 12.499015 32 H 2.764790 3.838773 4.315548 3.982450 4.802751 33 H 4.122620 4.471436 3.646384 5.449181 5.723258 34 H 2.942622 4.212121 4.664336 4.231379 5.212358 35 H 4.562686 3.779968 4.065107 5.580957 4.942165 36 H 3.396572 2.952241 5.333822 4.171890 3.800954 37 H 4.583020 4.585398 4.292715 5.540189 5.537591 38 H 3.965332 2.860466 4.912197 5.016834 4.174285 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330070 4.696280 7.080698 3.993457 5.207716 43 H 7.560499 8.280081 2.212982 8.906812 9.541343 44 H 5.405004 4.680736 8.118802 5.875292 5.197070 45 H 9.245217 9.498282 2.735606 10.610023 10.839686 46 H 7.320718 6.546657 2.670844 8.573791 7.909271 47 H 11.252719 11.133496 4.656008 12.615135 12.510773 48 H 9.752994 8.767701 4.633069 10.977099 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826656 0.000000 23 C 4.758949 8.821416 0.000000 24 C 7.918222 2.537394 9.766435 0.000000 25 C 2.090236 7.695703 5.221110 8.150184 0.000000 26 C 9.003312 3.025034 11.070237 1.401045 9.316691 27 C 8.078621 3.766077 9.710877 1.400617 7.961557 28 C 10.076461 4.406671 12.172457 2.421670 10.187046 29 C 9.257077 4.947786 10.945543 2.421382 8.959850 30 C 10.190555 5.204647 12.115776 2.791944 10.024411 31 C 11.451338 6.618715 13.392893 4.230154 11.141246 32 H 4.771644 4.231918 4.832358 5.696926 5.925478 33 H 3.247461 3.810814 6.103122 4.673973 3.887818 34 H 2.644019 4.430024 5.190935 5.953014 4.134144 35 H 6.319819 4.864811 5.706906 4.855058 6.508480 36 H 5.987929 5.799208 4.310924 6.371328 6.459730 37 H 6.876799 4.681374 5.933983 5.332524 7.535323 38 H 3.771936 5.618750 5.064297 5.613400 3.253632 39 H 4.686737 7.215972 3.373129 7.353766 4.248618 40 H 4.576616 8.516308 2.162656 9.981158 5.824620 41 H 5.648957 9.387088 2.140922 9.782585 5.311078 42 H 1.081176 6.848188 4.882666 8.255972 3.151150 43 H 7.545265 1.079838 9.791164 2.941995 8.480708 44 H 3.134362 8.546848 5.754879 8.764132 1.080414 45 H 9.151702 2.730047 11.315507 2.161486 9.687272 46 H 7.431253 4.028054 8.798809 2.145880 7.197907 47 H 10.952586 5.071798 13.167732 3.406368 11.125295 48 H 9.584142 5.889884 11.097361 3.406282 9.060946 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148986 8.075960 7.527902 8.390403 33 H 5.777809 4.945404 6.873891 6.188612 7.049729 34 H 6.985778 6.416527 8.216153 7.736885 8.546347 35 H 6.174902 4.652168 7.114098 5.834907 6.967778 36 H 7.647714 6.341369 8.703467 7.575790 8.671483 37 H 6.463157 5.534414 7.556051 6.774768 7.691206 38 H 6.953290 5.251510 7.813075 6.339539 7.545549 39 H 8.744631 6.943001 9.630139 8.022097 9.308765 40 H 11.152236 10.223582 12.387280 11.555195 12.571282 41 H 11.163648 9.422913 12.095392 10.502769 11.794635 42 H 9.271244 8.578453 10.424422 9.811926 10.669313 43 H 2.918952 4.303492 4.249723 5.302163 5.278859 44 H 9.937128 8.431426 10.706428 9.320325 10.423645 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374539 3.334601 0.000000 34 H 9.924506 2.566978 1.782948 0.000000 35 H 8.216352 3.061723 4.256660 4.694777 0.000000 36 H 9.955440 2.505354 4.743357 4.526530 1.777876 37 H 9.003802 2.489528 4.906077 4.832812 1.774883 38 H 8.724919 4.038435 2.560078 3.504352 3.444072 39 H 10.465610 4.291174 4.512846 4.671383 3.443195 40 H 13.936264 4.519377 6.127594 4.697638 6.468641 41 H 12.945121 5.776037 6.578453 6.220291 5.492452 42 H 11.977020 4.679788 3.639201 2.536350 6.705828 43 H 6.621327 5.168724 4.626620 5.191910 5.927369 44 H 11.452004 6.865459 4.777050 5.185851 7.122939 45 H 4.587882 6.828345 5.987984 6.993127 6.630821 46 H 4.602632 5.585721 4.437750 5.914326 3.810922 47 H 2.673017 8.952841 7.771398 9.058199 8.129115 48 H 2.673021 8.063399 6.671936 8.275789 6.063549 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077622 4.621774 2.399862 0.000000 40 H 4.995302 6.212458 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210652 6.993535 4.582500 5.349886 4.205977 43 H 6.844192 5.659191 6.596715 8.270922 9.355822 44 H 7.145240 8.296229 3.771424 4.611086 6.599778 45 H 7.949060 6.662869 7.476466 9.249028 11.191678 46 H 5.522624 4.943071 4.327259 5.919793 9.460121 47 H 9.684769 8.462156 8.848589 10.690273 13.295987 48 H 7.829861 7.198134 6.429673 8.000172 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429064 7.498143 0.000000 44 H 5.515676 4.167306 9.335122 0.000000 45 H 11.601648 9.297526 2.271403 10.387003 0.000000 46 H 8.400224 7.998554 4.771084 7.636493 4.294261 47 H 13.148881 11.253772 4.707465 11.654997 2.462723 48 H 10.447391 10.229940 6.321829 9.306519 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463802783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 999. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000514 -0.000003423 -0.000001894 2 9 0.000000286 -0.000002422 -0.000000593 3 9 -0.000000096 0.000001236 -0.000000304 4 8 -0.000000217 0.000001527 0.000000596 5 7 -0.000000203 -0.000001188 0.000002688 6 7 0.000000047 -0.000000378 -0.000001319 7 7 0.000000132 0.000000541 0.000003834 8 7 -0.000000152 -0.000001265 0.000004898 9 7 -0.000000328 0.000002687 0.000000131 10 6 -0.000000058 0.000000034 0.000000019 11 6 0.000000173 -0.000000417 -0.000001630 12 6 0.000000040 -0.000001409 0.000001212 13 6 0.000000003 0.000000370 0.000000028 14 6 0.000000094 0.000001041 -0.000002796 15 6 0.000000186 -0.000000798 -0.000001591 16 6 0.000000140 -0.000000864 -0.000000389 17 6 -0.000000180 0.000001910 0.000000219 18 6 0.000000233 -0.000001234 -0.000001320 19 6 0.000000082 -0.000000635 -0.000000458 20 6 -0.000000208 0.000002227 0.000000101 21 6 -0.000000131 -0.000001899 0.000003440 22 6 0.000000269 -0.000002478 -0.000001539 23 6 -0.000000092 0.000000943 -0.000000195 24 6 0.000000140 -0.000000337 -0.000001010 25 6 -0.000000483 -0.000000265 0.000004645 26 6 0.000000154 -0.000001086 -0.000001284 27 6 -0.000000091 0.000001304 -0.000000464 28 6 0.000000062 -0.000000370 -0.000000872 29 6 -0.000000295 0.000002092 -0.000000282 30 6 -0.000000224 0.000001224 -0.000000364 31 6 0.000000128 0.000002195 -0.000000271 32 1 0.000000259 -0.000001434 -0.000002099 33 1 0.000000021 -0.000001384 0.000001518 34 1 0.000000175 -0.000002559 0.000000809 35 1 -0.000000046 0.000001981 -0.000002375 36 1 0.000000032 0.000001474 -0.000002906 37 1 0.000000191 0.000000661 -0.000004037 38 1 -0.000000237 0.000001516 0.000001739 39 1 -0.000000311 0.000002891 0.000000439 40 1 0.000000196 -0.000001620 -0.000000715 41 1 -0.000000337 0.000003444 0.000000299 42 1 0.000000098 -0.000003137 0.000002916 43 1 0.000000444 -0.000003678 -0.000001607 44 1 -0.000000455 0.000001015 0.000005762 45 1 0.000000325 -0.000002334 -0.000001692 46 1 -0.000000163 0.000001922 -0.000000318 47 1 0.000000183 -0.000000951 -0.000001169 48 1 -0.000000301 0.000003332 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005762 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000073 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 53 DE= 2.27D-12 DEPred=-1.59D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00272 0.00357 0.00482 0.00576 Eigenvalues --- 0.00896 0.00946 0.01286 0.01416 0.01504 Eigenvalues --- 0.01597 0.01842 0.01948 0.02088 0.02102 Eigenvalues --- 0.02146 0.02154 0.02185 0.02186 0.02191 Eigenvalues --- 0.02203 0.02209 0.02217 0.02219 0.02237 Eigenvalues --- 0.02261 0.02273 0.02282 0.02323 0.02489 Eigenvalues --- 0.02504 0.02614 0.02771 0.02830 0.04009 Eigenvalues --- 0.04895 0.05138 0.05201 0.05594 0.05645 Eigenvalues --- 0.05699 0.05741 0.06031 0.06665 0.07082 Eigenvalues --- 0.07681 0.08234 0.08388 0.09269 0.12565 Eigenvalues --- 0.14399 0.14988 0.15851 0.15931 0.15989 Eigenvalues --- 0.15999 0.16000 0.16005 0.16005 0.16009 Eigenvalues --- 0.16015 0.16078 0.16191 0.16339 0.17068 Eigenvalues --- 0.17649 0.19420 0.20557 0.21445 0.22068 Eigenvalues --- 0.22471 0.22759 0.23410 0.23958 0.24023 Eigenvalues --- 0.24344 0.24477 0.24903 0.24935 0.25021 Eigenvalues --- 0.25285 0.25630 0.25974 0.26965 0.27713 Eigenvalues --- 0.28261 0.29211 0.29520 0.30773 0.31558 Eigenvalues --- 0.32687 0.32935 0.33970 0.34062 0.34471 Eigenvalues --- 0.34564 0.34576 0.34710 0.34976 0.35179 Eigenvalues --- 0.35420 0.35475 0.35503 0.35552 0.35628 Eigenvalues --- 0.35667 0.35725 0.35922 0.36086 0.36323 Eigenvalues --- 0.37109 0.39814 0.40568 0.42330 0.42476 Eigenvalues --- 0.43008 0.43291 0.44510 0.45933 0.46289 Eigenvalues --- 0.46720 0.46798 0.47330 0.47510 0.47652 Eigenvalues --- 0.48057 0.48964 0.49843 0.50565 0.52667 Eigenvalues --- 0.53188 0.53300 0.54725 0.56960 0.61032 Eigenvalues --- 0.63562 0.66100 1.29208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.27246065D-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: 0.54433 0.45567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 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-0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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 0.000017 0.000004 NO Predicted change in Energy=-2.028940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560125 2.612005 2 9 0 -3.552217 -0.911053 1.745654 3 9 0 -6.943064 -0.983046 -1.477830 4 8 0 -0.785007 0.298155 -1.230213 5 7 0 -2.193002 2.003643 0.779038 6 7 0 1.566536 -1.041448 0.239807 7 7 0 -1.985887 2.739956 -0.332009 8 7 0 -3.815977 3.469094 0.763787 9 7 0 8.688788 0.796539 -1.724879 10 6 0 -1.505402 -0.183533 -0.122282 11 6 0 -0.868992 -1.543419 0.285286 12 6 0 -1.379026 0.831675 1.039072 13 6 0 -2.976899 -0.398779 -0.489387 14 6 0 -0.780936 -2.493019 -0.912061 15 6 0 0.495682 -1.356652 0.897391 16 6 0 -3.934028 -0.757222 0.457700 17 6 0 -3.423573 -0.245636 -1.802505 18 6 0 2.664850 -0.936494 1.069394 19 6 0 -5.270647 -0.959337 0.161946 20 6 0 -4.756590 -0.439900 -2.153070 21 6 0 -3.293507 2.441116 1.410275 22 6 0 2.410090 -1.179595 2.391556 23 6 0 -5.655590 -0.793379 -1.159937 24 6 0 3.969127 -0.574430 0.483273 25 6 0 -2.982733 3.607689 -0.296070 26 6 0 5.153931 -0.668021 1.225167 27 6 0 4.027207 -0.127112 -0.842721 28 6 0 6.370079 -0.314289 0.662833 29 6 0 5.239224 0.227599 -1.415857 30 6 0 6.414224 0.135981 -0.662053 31 6 0 7.674206 0.501921 -1.251106 32 1 0 -1.523716 -1.975472 1.049588 33 1 0 -0.333135 1.138600 1.117564 34 1 0 -1.706405 0.406849 1.987951 35 1 0 -0.117198 -2.072643 -1.668207 36 1 0 -1.769022 -2.648648 -1.351131 37 1 0 -0.384571 -3.459300 -0.593078 38 1 0 -1.019291 1.235631 -1.346937 39 1 0 -2.698127 0.024375 -2.560897 40 1 0 -5.980149 -1.232984 0.932547 41 1 0 -5.100859 -0.321996 -3.173297 42 1 0 -3.660576 1.989009 2.321209 43 1 0 3.088551 -1.148507 3.231064 44 1 0 -3.105076 4.364415 -1.057444 45 1 0 5.132282 -1.031709 2.246789 46 1 0 3.108914 -0.060003 -1.414147 47 1 0 7.285552 -0.389790 1.238637 48 1 0 5.282100 0.576111 -2.441640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437730 0.000000 3 F 8.733006 4.679090 0.000000 4 O 4.536140 4.239743 6.294796 0.000000 5 N 4.972930 3.358164 6.047881 2.988014 0.000000 6 N 2.561387 5.337247 8.681416 3.079814 4.868005 7 N 5.886506 4.483295 6.304543 2.865532 1.348880 8 N 7.040624 4.496590 5.884308 4.818471 2.186739 9 N 9.346854 12.837549 15.734762 9.499782 11.231208 10 C 3.803253 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119656 6.349563 2.386460 3.818173 12 C 3.568441 2.873868 6.370756 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827548 14 C 3.954435 4.152837 6.369610 2.809251 5.007366 15 C 1.745486 4.159759 7.817686 2.984167 4.305184 16 C 5.219141 1.352134 3.584909 3.725481 3.279757 17 C 6.216642 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253791 9.939947 4.325976 5.685723 19 C 6.529123 2.337405 2.342309 4.862135 4.316474 20 C 7.368813 4.107621 2.351941 4.143653 4.597841 21 C 5.815135 3.378823 5.778002 4.225757 1.341996 22 C 1.715946 6.003200 10.123847 5.050704 5.824232 23 C 7.474334 3.588939 1.339634 4.991890 4.855149 24 C 3.982023 7.633972 11.094540 5.128278 6.686238 25 C 7.007664 4.991190 6.177025 4.081132 2.086264 26 C 4.701166 8.725078 12.399304 6.498721 7.830341 27 C 4.971842 8.047479 11.021926 4.846484 6.772091 28 C 6.076209 9.999029 13.500721 7.426572 8.872016 29 C 6.289650 9.411754 12.242453 6.027504 7.950464 30 C 6.757453 10.306467 13.428882 7.223437 8.924642 31 C 8.191467 11.705111 14.694254 8.461693 10.185207 32 H 2.791068 2.394224 6.061525 3.303417 4.044069 33 H 3.269985 3.867566 7.411385 2.534283 2.078943 34 H 3.209284 2.280920 6.431644 3.349234 2.061067 35 H 4.397436 4.980270 6.914905 2.501698 5.187878 36 H 4.821217 3.973549 5.437002 3.109109 5.134315 37 H 3.894866 4.690118 7.066007 3.832070 5.915816 38 H 5.159943 4.537409 6.326985 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346423 3.915076 40 H 6.945653 2.580627 2.607603 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430026 42 H 5.669826 2.958609 5.834428 4.872421 2.128915 43 H 2.452484 6.809010 11.083067 6.082786 6.621426 44 H 7.964789 5.990648 6.595621 4.684766 3.126946 45 H 4.427669 8.699782 12.636817 6.990879 8.063959 46 H 4.900804 7.421542 10.094471 3.914682 6.097459 47 H 6.778661 10.862137 14.497747 8.467728 9.786866 48 H 7.115447 9.888895 12.361818 6.193110 8.263641 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042087 2.254249 0.000000 9 N 7.613452 10.939179 13.027092 0.000000 10 C 3.209973 2.970125 4.411979 10.365827 0.000000 11 C 2.487135 4.469431 5.834293 10.043272 1.555770 12 C 3.581026 2.426866 3.601456 10.440380 1.547696 13 C 4.646240 3.295229 4.151499 11.791669 1.531796 14 C 2.990733 5.401147 6.896864 10.057710 2.546041 15 C 1.295568 4.944877 6.472718 8.867892 2.533827 16 C 5.512211 4.080337 4.239030 12.904004 2.561977 17 C 5.450280 3.625336 4.532004 12.157361 2.550762 18 C 1.380407 6.091763 7.842431 6.862884 4.402050 19 C 6.838119 4.971761 4.699924 14.195387 3.854831 20 C 6.787463 4.593968 4.967197 13.508897 3.841881 21 C 6.092476 2.198801 1.321991 12.494367 3.526305 22 C 2.315316 6.488860 7.938756 7.763516 4.758424 23 C 7.360701 5.161070 5.025293 14.443274 4.321192 24 C 2.459639 6.863821 8.777051 5.388013 5.521772 25 C 6.526675 1.322102 1.355286 12.090015 4.072601 26 C 3.738955 8.063257 9.888773 4.831451 6.811539 27 C 2.839504 6.681183 8.776622 4.833391 5.579604 28 C 4.876652 8.952111 10.866458 3.508777 7.915599 29 C 4.223783 7.725859 9.861785 3.509797 6.879851 30 C 5.069494 8.800652 10.853555 2.596070 7.944427 31 C 6.473673 9.958460 12.036951 1.157859 9.274119 32 H 3.328333 4.935349 5.914341 10.939696 2.141181 33 H 3.021889 2.719778 4.205538 9.465282 2.158579 34 H 3.983179 3.302077 3.914871 11.045225 2.200462 35 H 2.745695 5.332779 7.092701 9.261793 2.808154 36 H 4.029904 5.488414 6.788937 11.017023 2.767012 37 H 3.216602 6.408053 7.849731 10.085583 3.494075 38 H 3.793329 2.056060 4.155113 9.725350 1.936520 39 H 5.212223 3.584635 4.916219 11.443644 2.722621 40 H 7.580833 5.773862 5.178963 15.045218 4.715652 41 H 7.524696 5.210712 5.614617 13.910549 4.717539 42 H 6.390509 3.226154 2.154151 13.049888 3.916039 43 H 3.357917 7.318849 8.664998 7.727045 5.768926 44 H 7.261555 2.101835 2.150317 12.339790 4.910939 45 H 4.091774 8.458368 10.125604 5.636078 7.098644 46 H 2.465305 5.913357 8.071681 5.653778 4.793338 47 H 5.842043 9.910693 11.762670 3.486958 8.898063 48 H 4.859226 7.871239 10.070706 3.488245 7.212952 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063779 0.000000 15 C 1.507279 2.885027 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851133 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670317 4.413647 5.877778 4.268768 2.216169 19 C 4.441951 4.372847 2.449436 4.864480 5.826602 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797957 2.528503 3.431320 6.004327 5.389252 22 C 3.914220 4.497980 6.158665 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168410 6.510609 24 C 4.938171 5.557768 7.015996 5.309524 3.584436 25 C 5.598196 3.472857 4.011134 6.515059 6.178058 26 C 6.158352 6.705464 8.313999 6.566659 4.720268 27 C 5.220258 5.804117 7.018272 5.359157 4.124491 28 C 7.352377 7.842411 9.418107 7.639645 5.970768 29 C 6.583365 7.084689 8.291886 6.625549 5.510186 30 C 7.534127 8.007032 9.407920 7.664494 6.299916 31 C 8.917968 9.344231 10.716226 8.976304 7.720203 32 H 1.095212 2.810893 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184323 2.638502 34 H 2.721006 1.089966 2.898343 4.204259 3.024640 35 H 2.159029 4.166129 3.517005 1.090422 2.733232 36 H 2.170126 4.240026 2.695084 1.092390 3.442963 37 H 2.162588 4.697374 4.012194 1.092042 2.723504 38 H 3.226431 2.446554 2.690523 3.761483 3.748610 39 H 3.728870 3.918104 2.132587 3.568130 4.905855 40 H 5.161322 5.044254 3.425975 5.658806 6.477108 41 H 5.600211 5.738210 3.423518 5.337439 6.997305 42 H 4.941252 2.861602 3.750787 6.231768 5.522245 43 H 4.949314 5.355856 7.154965 5.826331 3.494613 44 H 6.457980 4.455882 4.798660 7.242041 7.036864 45 H 6.334400 6.879528 8.581729 6.861480 4.839888 46 H 4.573001 5.191818 6.164988 4.615473 3.722027 47 H 8.290738 8.752526 10.406923 8.609141 6.866848 48 H 7.054394 7.520058 8.542410 6.965600 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767126 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398092 4.190168 6.857585 4.126801 4.810227 22 C 6.645753 7.245278 1.368252 8.000837 8.518338 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905311 7.744992 1.475048 9.253368 9.116279 25 C 4.530517 4.160746 7.376266 5.128553 4.793537 26 C 9.120744 9.105975 2.508359 10.482706 10.472963 27 C 8.091317 7.513279 2.483405 9.388932 8.886504 28 C 10.315663 10.099417 3.779041 11.669339 11.478147 29 C 9.414279 8.684325 3.762843 10.693721 10.045165 30 C 10.446913 9.911030 4.266838 11.764986 11.284585 31 C 11.800702 11.136587 5.705033 13.103480 12.499010 32 H 2.764791 3.838779 4.315548 3.982452 4.802757 33 H 4.122620 4.471434 3.646402 5.449181 5.723256 34 H 2.942624 4.212121 4.664353 4.231380 5.212357 35 H 4.562675 3.779961 4.065106 5.580944 4.942155 36 H 3.396559 2.952244 5.333820 4.171875 3.800952 37 H 4.583013 4.585399 4.292708 5.540181 5.537590 38 H 3.965333 2.860466 4.912197 5.016835 4.174285 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330049 4.696257 7.080722 3.993431 5.207689 43 H 7.560507 8.280082 2.212982 8.906821 9.541345 44 H 5.404997 4.680719 8.118813 5.875283 5.197051 45 H 9.245224 9.498281 2.735606 10.610029 10.839686 46 H 7.320722 6.546654 2.670843 8.573792 7.909266 47 H 11.252727 11.133494 4.656008 12.615141 12.510771 48 H 9.752999 8.767697 4.633069 10.977100 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826674 0.000000 23 C 4.758926 8.821421 0.000000 24 C 7.918251 2.537394 9.766435 0.000000 25 C 2.090236 7.695711 5.221095 8.150206 0.000000 26 C 9.003344 3.025034 11.070238 1.401045 9.316714 27 C 8.078653 3.766077 9.710875 1.400617 7.961584 28 C 10.076498 4.406671 12.172458 2.421670 10.187075 29 C 9.257114 4.947786 10.945541 2.421382 8.959883 30 C 10.190595 5.204647 12.115775 2.791944 10.024445 31 C 11.451382 6.618716 13.392892 4.230155 11.141285 32 H 4.771634 4.231918 4.832362 5.696925 5.925471 33 H 3.247465 3.810822 6.103121 4.673998 3.887819 34 H 2.644020 4.430038 5.190935 5.953035 4.134143 35 H 6.319810 4.864812 5.706894 4.855055 6.508473 36 H 5.987913 5.799207 4.310915 6.371324 6.459722 37 H 6.876790 4.681371 5.933979 5.332513 7.535317 38 H 3.771931 5.618745 5.064298 5.613404 3.253627 39 H 4.686717 7.215970 3.373129 7.353762 4.248598 40 H 4.576601 8.516318 2.162656 9.981164 5.824613 41 H 5.648932 9.387088 2.140922 9.782580 5.311057 42 H 1.081176 6.848210 4.882637 8.256004 3.151150 43 H 7.545285 1.079838 9.791170 2.941995 8.480717 44 H 3.134362 8.546854 5.754865 8.764152 1.080414 45 H 9.151731 2.730047 11.315510 2.161486 9.687291 46 H 7.431282 4.028054 8.798807 2.145880 7.197932 47 H 10.952624 5.071799 13.167733 3.406368 11.125325 48 H 9.584181 5.889884 11.097357 3.406282 9.060983 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148985 8.075959 7.527902 8.390401 33 H 5.777832 4.945434 6.873917 6.188645 7.049761 34 H 6.985799 6.416551 8.216177 7.736911 8.546373 35 H 6.174899 4.652163 7.114093 5.834900 6.967772 36 H 7.647710 6.341364 8.703462 7.575784 8.671476 37 H 6.463146 5.534401 7.556038 6.774752 7.691191 38 H 6.953293 5.251519 7.813080 6.339550 7.545558 39 H 8.744627 6.942996 9.630134 8.022092 9.308759 40 H 11.152244 10.223586 12.387287 11.555200 12.571288 41 H 11.163643 9.422906 12.095386 10.502760 11.794627 42 H 9.271281 8.578486 10.424463 9.811965 10.669356 43 H 2.918953 4.303493 4.249724 5.302164 5.278860 44 H 9.937149 8.431452 10.706456 9.320357 10.423678 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374572 3.334598 0.000000 34 H 9.924534 2.566973 1.782948 0.000000 35 H 8.216345 3.061723 4.256668 4.694779 0.000000 36 H 9.955433 2.505353 4.743361 4.526527 1.777876 37 H 9.003786 2.489529 4.906080 4.832811 1.774882 38 H 8.724930 4.038434 2.560076 3.504351 3.444076 39 H 10.465605 4.291181 4.512844 4.671383 3.443192 40 H 13.936271 4.519378 6.127594 4.697640 6.468627 41 H 12.945112 5.776044 6.578451 6.220290 5.492443 42 H 11.977067 4.679775 3.639206 2.536351 6.705817 43 H 6.621329 5.168725 4.626627 5.191923 5.927370 44 H 11.452043 6.865453 4.777050 5.185850 7.122932 45 H 4.587883 6.828344 5.988002 6.993145 6.630820 46 H 4.602632 5.585721 4.437782 5.914348 3.810915 47 H 2.673017 8.952839 7.771423 9.058223 8.129111 48 H 2.673021 8.063398 6.671970 8.275816 6.063541 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955975 4.797244 0.000000 39 H 3.077632 4.621779 2.399860 0.000000 40 H 4.995285 6.212448 5.991679 4.955479 0.000000 41 H 4.453620 6.224433 4.735080 2.503623 4.296627 42 H 6.210629 6.993522 4.582495 5.349865 4.205953 43 H 6.844191 5.659188 6.596709 8.270919 9.355834 44 H 7.145232 8.296222 3.771418 4.611066 6.599772 45 H 7.949057 6.662861 7.476466 9.249025 11.191687 46 H 5.522619 4.943058 4.327270 5.919787 9.460123 47 H 9.684764 8.462143 8.848594 10.690268 13.295995 48 H 7.829854 7.198118 6.429687 8.000166 11.895219 41 42 43 44 45 41 H 0.000000 42 H 6.132272 0.000000 43 H 10.429065 7.498170 0.000000 44 H 5.515654 4.167306 9.335129 0.000000 45 H 11.601646 9.297560 2.271404 10.387020 0.000000 46 H 8.400216 7.998583 4.771084 7.636517 4.294261 47 H 13.148876 11.253816 4.707466 11.655025 2.462723 48 H 10.447380 10.229979 6.321830 9.306555 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462532710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000371 -0.000003096 -0.000001769 2 9 0.000000241 -0.000002406 -0.000000553 3 9 -0.000000103 0.000001236 -0.000000307 4 8 -0.000000207 0.000001391 0.000000570 5 7 -0.000000068 -0.000001152 0.000002762 6 7 0.000000062 -0.000000209 -0.000001308 7 7 -0.000000342 0.000000152 0.000003614 8 7 -0.000000185 -0.000001241 0.000004742 9 7 -0.000000252 0.000002763 0.000000113 10 6 0.000000054 -0.000000041 0.000000094 11 6 0.000000099 -0.000000397 -0.000001651 12 6 0.000000045 -0.000001392 0.000001277 13 6 -0.000000082 0.000000347 -0.000000024 14 6 0.000000074 0.000001025 -0.000002841 15 6 0.000000306 -0.000001104 -0.000001695 16 6 0.000000167 -0.000000862 -0.000000358 17 6 -0.000000238 0.000001907 0.000000161 18 6 0.000000158 -0.000001125 -0.000001332 19 6 0.000000021 -0.000000626 -0.000000511 20 6 -0.000000172 0.000002239 0.000000119 21 6 0.000000029 -0.000001995 0.000003499 22 6 0.000000378 -0.000002779 -0.000001570 23 6 -0.000000046 0.000000951 -0.000000177 24 6 0.000000091 -0.000000283 -0.000001019 25 6 -0.000000262 0.000000209 0.000004826 26 6 0.000000175 -0.000001147 -0.000001264 27 6 -0.000000111 0.000001332 -0.000000498 28 6 0.000000101 -0.000000326 -0.000000997 29 6 -0.000000167 0.000002096 -0.000000171 30 6 -0.000000042 0.000001290 -0.000000434 31 6 -0.000000247 0.000002037 -0.000000123 32 1 0.000000269 -0.000001427 -0.000002129 33 1 0.000000010 -0.000001384 0.000001546 34 1 0.000000177 -0.000002589 0.000000803 35 1 -0.000000022 0.000001995 -0.000002384 36 1 0.000000059 0.000001485 -0.000002877 37 1 0.000000206 0.000000681 -0.000004044 38 1 -0.000000226 0.000001551 0.000001732 39 1 -0.000000283 0.000002863 0.000000457 40 1 0.000000208 -0.000001613 -0.000000683 41 1 -0.000000336 0.000003434 0.000000306 42 1 0.000000093 -0.000003110 0.000002940 43 1 0.000000448 -0.000003674 -0.000001627 44 1 -0.000000468 0.000001029 0.000005767 45 1 0.000000328 -0.000002356 -0.000001732 46 1 -0.000000155 0.000001933 -0.000000303 47 1 0.000000173 -0.000000970 -0.000001172 48 1 -0.000000328 0.000003358 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001582 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 0.000000025 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 54 DE= -2.59D-11 DEPred=-2.03D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00270 0.00341 0.00482 0.00569 Eigenvalues --- 0.00899 0.00940 0.01282 0.01418 0.01504 Eigenvalues --- 0.01593 0.01841 0.01949 0.02088 0.02102 Eigenvalues --- 0.02146 0.02154 0.02185 0.02187 0.02190 Eigenvalues --- 0.02204 0.02209 0.02214 0.02219 0.02237 Eigenvalues --- 0.02261 0.02273 0.02282 0.02317 0.02489 Eigenvalues --- 0.02505 0.02620 0.02732 0.02806 0.04008 Eigenvalues --- 0.04879 0.05098 0.05175 0.05542 0.05646 Eigenvalues --- 0.05686 0.05738 0.05998 0.06681 0.07064 Eigenvalues --- 0.07663 0.08241 0.08385 0.09265 0.12562 Eigenvalues --- 0.14429 0.14954 0.15847 0.15940 0.15986 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16015 0.16079 0.16187 0.16341 0.17069 Eigenvalues --- 0.17621 0.19414 0.20565 0.21400 0.22061 Eigenvalues --- 0.22471 0.22756 0.23407 0.23944 0.24028 Eigenvalues --- 0.24331 0.24467 0.24903 0.24947 0.25016 Eigenvalues --- 0.25292 0.25606 0.25974 0.26955 0.27684 Eigenvalues --- 0.28258 0.29201 0.29518 0.30764 0.31536 Eigenvalues --- 0.32684 0.32968 0.33887 0.34072 0.34461 Eigenvalues --- 0.34560 0.34574 0.34689 0.34977 0.35177 Eigenvalues --- 0.35426 0.35476 0.35503 0.35549 0.35628 Eigenvalues --- 0.35659 0.35725 0.35919 0.36084 0.36295 Eigenvalues --- 0.37116 0.39779 0.40613 0.42331 0.42475 Eigenvalues --- 0.43010 0.43277 0.44537 0.45954 0.46314 Eigenvalues --- 0.46721 0.46790 0.47345 0.47505 0.47650 Eigenvalues --- 0.48052 0.48926 0.49842 0.50536 0.52651 Eigenvalues --- 0.53149 0.53266 0.54701 0.56949 0.60927 Eigenvalues --- 0.63831 0.65984 1.29253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.55242787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16218794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 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A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 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1.26041 D48 -3.03933 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21126 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12362 0.00000 0.00000 0.00000 0.00000 3.12362 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03022 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86225 0.00000 0.00000 0.00000 0.00000 1.86225 D64 -1.28022 0.00000 0.00000 0.00000 0.00000 -1.28022 D65 -2.25865 -0.00000 0.00000 -0.00000 -0.00000 -2.25865 D66 0.88207 0.00000 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0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.301034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560125 2.612006 2 9 0 -3.552213 -0.911040 1.745660 3 9 0 -6.943071 -0.983050 -1.477812 4 8 0 -0.785010 0.298139 -1.230225 5 7 0 -2.192991 2.003644 0.779021 6 7 0 1.566534 -1.041454 0.239807 7 7 0 -1.985880 2.739948 -0.332033 8 7 0 -3.815952 3.469111 0.763776 9 7 0 8.688782 0.796566 -1.724863 10 6 0 -1.505402 -0.183541 -0.122288 11 6 0 -0.868994 -1.543426 0.285286 12 6 0 -1.379019 0.831674 1.039059 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780938 -2.493029 -0.912059 15 6 0 0.495680 -1.356658 0.897390 16 6 0 -3.934029 -0.757218 0.457707 17 6 0 -3.423579 -0.245652 -1.802504 18 6 0 2.664847 -0.936497 1.069395 19 6 0 -5.270648 -0.959332 0.161959 20 6 0 -4.756598 -0.439914 -2.153063 21 6 0 -3.293485 2.441132 1.410266 22 6 0 2.410086 -1.179595 2.391557 23 6 0 -5.655595 -0.793383 -1.159925 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982717 3.607691 -0.296089 26 6 0 5.153932 -0.668063 1.225157 27 6 0 4.027198 -0.127064 -0.842703 28 6 0 6.370080 -0.314324 0.662826 29 6 0 5.239214 0.227654 -1.415835 30 6 0 6.414219 0.135994 -0.662043 31 6 0 7.674200 0.501942 -1.251093 32 1 0 -1.523719 -1.975475 1.049588 33 1 0 -0.333127 1.138595 1.117547 34 1 0 -1.706398 0.406855 1.987941 35 1 0 -0.117199 -2.072657 -1.668205 36 1 0 -1.769024 -2.648659 -1.351128 37 1 0 -0.384575 -3.459310 -0.593073 38 1 0 -1.019292 1.235615 -1.346953 39 1 0 -2.698134 0.024351 -2.560901 40 1 0 -5.980149 -1.232971 0.932564 41 1 0 -5.100869 -0.322019 -3.173290 42 1 0 -3.660550 1.989035 2.321207 43 1 0 3.088546 -1.148500 3.231065 44 1 0 -3.105060 4.364413 -1.057468 45 1 0 5.132286 -1.031792 2.246764 46 1 0 3.108901 -0.059924 -1.414119 47 1 0 7.285557 -0.389858 1.238620 48 1 0 5.282087 0.576204 -2.441605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536144 4.239743 6.294796 0.000000 5 N 4.972929 3.358163 6.047884 2.988014 0.000000 6 N 2.561388 5.337244 8.681417 3.079816 4.867998 7 N 5.886508 4.483294 6.304543 2.865531 1.348880 8 N 7.040620 4.496597 5.884330 4.818476 2.186739 9 N 9.346852 12.837539 15.734767 9.499781 11.231182 10 C 3.803253 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568441 2.873867 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954435 4.152845 6.369615 2.809247 5.007366 15 C 1.745487 4.159757 7.817685 2.984170 4.305182 16 C 5.219136 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253785 9.939946 4.325979 5.685714 19 C 6.529117 2.337405 2.342309 4.862135 4.316476 20 C 7.368810 4.107621 2.351941 4.143653 4.597844 21 C 5.815131 3.378829 5.778018 4.225761 1.341996 22 C 1.715946 6.003192 10.123843 5.050708 5.824226 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633966 11.094540 5.128279 6.686224 25 C 7.007664 4.991193 6.177037 4.081134 2.086264 26 C 4.701166 8.725075 12.399304 6.498729 7.830347 27 C 4.971840 8.047467 11.021927 4.846475 6.772050 28 C 6.076209 9.999025 13.500723 7.426579 8.872016 29 C 6.289648 9.411742 12.242456 6.027496 7.950422 30 C 6.757452 10.306459 13.428885 7.223436 8.924621 31 C 8.191466 11.705102 14.694258 8.461691 10.185183 32 H 2.791068 2.394227 6.061521 3.303417 4.044072 33 H 3.269986 3.867564 7.411385 2.534284 2.078943 34 H 3.209281 2.280917 6.431643 3.349234 2.061067 35 H 4.397436 4.980276 6.914913 2.501694 5.187876 36 H 4.821217 3.973560 5.437009 3.109103 5.134316 37 H 3.894867 4.690126 7.066010 3.832067 5.915816 38 H 5.159946 4.537408 6.326986 0.973331 2.546999 39 H 6.416320 4.488973 4.495267 2.346423 3.915079 40 H 6.945645 2.580627 2.607604 5.831931 4.984156 41 H 8.321791 5.190506 2.589462 4.773545 5.430030 42 H 5.669820 2.958619 5.834448 4.872425 2.128915 43 H 2.452486 6.809002 11.083062 6.082789 6.621418 44 H 7.964790 5.990650 6.595634 4.684769 3.126946 45 H 4.427669 8.699782 12.636815 6.990892 8.063983 46 H 4.900802 7.421526 10.094472 3.914661 6.097396 47 H 6.778662 10.862135 14.497749 8.467738 9.786877 48 H 7.115444 9.888880 12.361823 6.193095 8.263584 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939155 13.027056 0.000000 10 C 3.209972 2.970124 4.411985 10.365821 0.000000 11 C 2.487135 4.469430 5.834298 10.043273 1.555770 12 C 3.581019 2.426866 3.601457 10.440360 1.547696 13 C 4.646240 3.295228 4.151511 11.791668 1.531797 14 C 2.990734 5.401145 6.896872 10.057718 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512210 4.080336 4.239042 12.903999 2.561977 17 C 5.450281 3.625337 4.532021 12.157366 2.550762 18 C 1.380407 6.091758 7.842419 6.862884 4.402048 19 C 6.838118 4.971760 4.699940 14.195385 3.854831 20 C 6.787464 4.593969 4.967217 13.508903 3.841881 21 C 6.092468 2.198801 1.321991 12.494333 3.526311 22 C 2.315317 6.488858 7.938746 7.763514 4.758423 23 C 7.360702 5.161070 5.025313 14.443277 4.321192 24 C 2.459639 6.863811 8.777032 5.388013 5.521769 25 C 6.526670 1.322102 1.355286 12.089984 4.072605 26 C 3.738952 8.063268 9.888776 4.831451 6.811542 27 C 2.839508 6.681141 8.776573 4.833390 5.579592 28 C 4.876650 8.952117 10.866453 3.508777 7.915600 29 C 4.223786 7.725816 9.861733 3.509797 6.879840 30 C 5.069494 8.800634 10.853526 2.596070 7.944422 31 C 6.473673 9.958439 12.036918 1.157859 9.274114 32 H 3.328334 4.935350 5.914350 10.939697 2.141182 33 H 3.021879 2.719780 4.205535 9.465258 2.158579 34 H 3.983171 3.302077 3.914870 11.045205 2.200462 35 H 2.745696 5.332775 7.092707 9.261801 2.808154 36 H 4.029904 5.488412 6.788950 11.017030 2.767011 37 H 3.216604 6.408051 7.849739 10.085595 3.494075 38 H 3.793329 2.056058 4.155116 9.725342 1.936520 39 H 5.212226 3.584637 4.916235 11.443650 2.722620 40 H 7.580831 5.773861 5.178978 15.045214 4.715652 41 H 7.524698 5.210714 5.614639 13.910559 4.717539 42 H 6.390500 3.226154 2.154151 13.049853 3.916046 43 H 3.357917 7.318846 8.664983 7.727040 5.768924 44 H 7.261551 2.101835 2.150317 12.339759 4.910942 45 H 4.091767 8.458398 10.125628 5.636078 7.098651 46 H 2.465314 5.913289 8.071611 5.653778 4.793319 47 H 5.842040 9.910710 11.762679 3.486958 8.898067 48 H 4.859231 7.871177 10.070635 3.488244 7.212937 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413639 5.877776 4.268769 2.216169 19 C 4.441952 4.372847 2.449436 4.864487 5.826600 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797962 2.528503 3.431331 6.004334 5.389250 22 C 3.914220 4.497975 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557756 7.015995 5.309526 3.584436 25 C 5.598199 3.472857 4.011141 6.515063 6.178058 26 C 6.158349 6.705468 8.314001 6.566649 4.720265 27 C 5.220262 5.804084 7.018267 5.359177 4.124493 28 C 7.352375 7.842410 9.418109 7.639639 5.970766 29 C 6.583369 7.084657 8.291881 6.625568 5.510188 30 C 7.534128 8.007015 9.407919 7.664500 6.299916 31 C 8.917968 9.344212 10.716225 8.976312 7.720203 32 H 1.095212 2.810896 2.639343 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024636 35 H 2.159029 4.166126 3.517009 1.090422 2.733232 36 H 2.170125 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690524 3.761480 3.748612 39 H 3.728868 3.918105 2.132587 3.568126 4.905855 40 H 5.161323 5.044253 3.425975 5.658813 6.477105 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941259 2.861602 3.750799 6.231779 5.522242 43 H 4.949314 5.355850 7.154962 5.826332 3.494614 44 H 6.457983 4.455882 4.798667 7.242044 7.036864 45 H 6.334393 6.879546 8.581733 6.861458 4.839882 46 H 4.573009 5.191769 6.164978 4.615509 3.722032 47 H 8.290734 8.752534 10.406927 8.609128 6.866845 48 H 7.054400 7.520015 8.542403 6.965629 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398103 4.190182 6.857572 4.126814 4.810243 22 C 6.645748 7.245278 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744994 1.475048 9.253366 9.116281 25 C 4.530523 4.160757 7.376258 5.128561 4.793550 26 C 9.120743 9.105980 2.508358 10.482705 10.472966 27 C 8.091309 7.513279 2.483405 9.388927 8.886506 28 C 10.315662 10.099422 3.779041 11.669338 11.478152 29 C 9.414272 8.684327 3.762842 10.693717 10.045169 30 C 10.446908 9.911033 4.266838 11.764984 11.284590 31 C 11.800697 11.136591 5.705032 13.103478 12.499015 32 H 2.764790 3.838775 4.315548 3.982450 4.802752 33 H 4.122619 4.471435 3.646392 5.449180 5.723258 34 H 2.942622 4.212120 4.664344 4.231378 5.212356 35 H 4.562682 3.779965 4.065107 5.580952 4.942161 36 H 3.396568 2.952242 5.333821 4.171885 3.800953 37 H 4.583019 4.585398 4.292710 5.540187 5.537590 38 H 3.965333 2.860468 4.912198 5.016835 4.174286 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330064 4.696272 7.080708 3.993449 5.207707 43 H 7.560501 8.280081 2.212981 8.906814 9.541343 44 H 5.405003 4.680730 8.118807 5.875290 5.197064 45 H 9.245224 9.498285 2.735605 10.610029 10.839687 46 H 7.320711 6.546651 2.670843 8.573786 7.909267 47 H 11.252727 11.133500 4.656008 12.615141 12.510776 48 H 9.752990 8.767698 4.633069 10.977096 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918233 2.537393 9.766435 0.000000 25 C 2.090236 7.695705 5.221106 8.150192 0.000000 26 C 9.003345 3.025036 11.070239 1.401045 9.316723 27 C 8.078607 3.766074 9.710875 1.400616 7.961538 28 C 10.076492 4.406672 12.172460 2.421670 10.187077 29 C 9.257067 4.947783 10.945542 2.421382 8.959835 30 C 10.190567 5.204645 12.115777 2.791943 10.024421 31 C 11.451350 6.618713 13.392895 4.230154 11.141257 32 H 4.771643 4.231918 4.832358 5.696926 5.925477 33 H 3.247462 3.810817 6.103121 4.673983 3.887818 34 H 2.644020 4.430030 5.190934 5.953023 4.134143 35 H 6.319815 4.864813 5.706901 4.855058 6.508475 36 H 5.987925 5.799208 4.310921 6.371327 6.459727 37 H 6.876797 4.681372 5.933982 5.332518 7.535320 38 H 3.771933 5.618748 5.064299 5.613402 3.253629 39 H 4.686730 7.215971 3.373129 7.353766 4.248610 40 H 4.576613 8.516311 2.162656 9.981160 5.824620 41 H 5.648949 9.387088 2.140922 9.782584 5.311071 42 H 1.081176 6.848196 4.882656 8.255983 3.151150 43 H 7.545270 1.079838 9.791165 2.941993 8.480709 44 H 3.134362 8.546850 5.754876 8.764139 1.080414 45 H 9.151751 2.730052 11.315509 2.161486 9.687321 46 H 7.431217 4.028049 8.798806 2.145881 7.197861 47 H 10.952630 5.071801 13.167736 3.406368 11.125340 48 H 9.584117 5.889879 11.097359 3.406282 9.060913 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148990 8.075956 7.527906 8.390402 33 H 5.777838 4.945392 6.873916 6.188604 7.049739 34 H 6.985801 6.416520 8.216174 7.736881 8.546356 35 H 6.174889 4.652184 7.114087 5.834920 6.967778 36 H 7.647701 6.341382 8.703456 7.575802 8.671482 37 H 6.463132 5.534430 7.556029 6.774781 7.691201 38 H 6.953304 5.251497 7.813088 6.339529 7.545552 39 H 8.744633 6.942998 9.630141 8.022095 9.308765 40 H 11.152241 10.223580 12.387284 11.555194 12.571284 41 H 11.163648 9.422911 12.095393 10.502767 11.794634 42 H 9.271278 8.578442 10.424453 9.811919 10.669326 43 H 2.918956 4.303485 4.249725 5.302156 5.278856 44 H 9.937160 8.431405 10.706460 9.320307 10.423654 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374549 3.334601 0.000000 34 H 9.924515 2.566977 1.782948 0.000000 35 H 8.216353 3.061723 4.256663 4.694777 0.000000 36 H 9.955440 2.505353 4.743359 4.526530 1.777876 37 H 9.003797 2.489529 4.906078 4.832813 1.774882 38 H 8.724923 4.038435 2.560077 3.504351 3.444072 39 H 10.465611 4.291175 4.512846 4.671382 3.443192 40 H 13.936267 4.519377 6.127593 4.697637 6.468636 41 H 12.945121 5.776039 6.578453 6.220290 5.492448 42 H 11.977034 4.679786 3.639202 2.536350 6.705824 43 H 6.621324 5.168726 4.626620 5.191914 5.927371 44 H 11.452015 6.865458 4.777050 5.185850 7.122934 45 H 4.587883 6.828336 5.988025 6.993160 6.630798 46 H 4.602632 5.585729 4.437717 5.914305 3.810955 47 H 2.673017 8.952835 7.771433 9.058227 8.129098 48 H 2.673021 8.063405 6.671917 8.275777 6.063572 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797241 0.000000 39 H 3.077625 4.621775 2.399863 0.000000 40 H 4.995297 6.212455 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735082 2.503623 4.296627 42 H 6.210646 6.993533 4.582497 5.349879 4.205970 43 H 6.844192 5.659191 6.596711 8.270920 9.355825 44 H 7.145237 8.296225 3.771420 4.611078 6.599778 45 H 7.949036 6.662828 7.476486 9.249030 11.191684 46 H 5.522651 4.943109 4.327229 5.919787 9.460116 47 H 9.684752 8.462125 8.848608 10.690277 13.295994 48 H 7.829882 7.198160 6.429655 8.000169 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132290 0.000000 43 H 10.429064 7.498151 0.000000 44 H 5.515669 4.167306 9.335122 0.000000 45 H 11.601648 9.297575 2.271418 10.387052 0.000000 46 H 8.400221 7.998522 4.771074 7.636444 4.294261 47 H 13.148882 11.253816 4.707470 11.655044 2.462724 48 H 10.447389 10.229918 6.321821 9.306482 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463365521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1345 233. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000538 -0.000003130 -0.000001997 2 9 0.000000265 -0.000002406 -0.000000646 3 9 -0.000000134 0.000001237 -0.000000310 4 8 -0.000000170 0.000001438 0.000000572 5 7 -0.000000247 -0.000001166 0.000003009 6 7 -0.000000177 -0.000000227 -0.000001450 7 7 -0.000000045 0.000000211 0.000003677 8 7 -0.000000155 -0.000001395 0.000004795 9 7 -0.000000344 0.000002690 0.000000139 10 6 -0.000000106 -0.000000001 0.000000049 11 6 0.000000180 -0.000000417 -0.000001627 12 6 0.000000030 -0.000001406 0.000001247 13 6 -0.000000069 0.000000333 -0.000000038 14 6 0.000000096 0.000001024 -0.000002824 15 6 0.000000224 -0.000001044 -0.000001531 16 6 0.000000138 -0.000000858 -0.000000454 17 6 -0.000000053 0.000001898 0.000000368 18 6 0.000000119 -0.000001132 -0.000001202 19 6 0.000000183 -0.000000624 -0.000000370 20 6 -0.000000213 0.000002229 0.000000062 21 6 0.000000012 -0.000001926 0.000003330 22 6 0.000000268 -0.000002780 -0.000001365 23 6 -0.000000123 0.000000932 -0.000000172 24 6 0.000000187 -0.000000300 -0.000001035 25 6 -0.000000510 0.000000208 0.000004862 26 6 0.000000443 -0.000001075 -0.000001185 27 6 -0.000000047 0.000001362 -0.000000712 28 6 0.000000068 -0.000000266 -0.000001111 29 6 0.000000025 0.000002075 -0.000000154 30 6 -0.000000140 0.000001265 -0.000000432 31 6 -0.000000215 0.000002095 -0.000000110 32 1 0.000000290 -0.000001401 -0.000002113 33 1 0.000000061 -0.000001404 0.000001530 34 1 0.000000204 -0.000002524 0.000000766 35 1 -0.000000057 0.000001973 -0.000002368 36 1 0.000000048 0.000001476 -0.000002910 37 1 0.000000184 0.000000662 -0.000004036 38 1 -0.000000256 0.000001526 0.000001719 39 1 -0.000000314 0.000002895 0.000000432 40 1 0.000000181 -0.000001614 -0.000000736 41 1 -0.000000357 0.000003443 0.000000263 42 1 0.000000143 -0.000003092 0.000002857 43 1 0.000000457 -0.000003721 -0.000001623 44 1 -0.000000434 0.000001019 0.000005735 45 1 0.000000287 -0.000002328 -0.000001666 46 1 -0.000000222 0.000001898 -0.000000315 47 1 0.000000103 -0.000000942 -0.000001172 48 1 -0.000000345 0.000003295 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005735 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 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 55 DE= 1.32D-11 DEPred=-8.30D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00277 0.00370 0.00488 0.00574 Eigenvalues --- 0.00898 0.00951 0.01296 0.01425 0.01504 Eigenvalues --- 0.01596 0.01841 0.01950 0.02086 0.02103 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02192 Eigenvalues --- 0.02203 0.02209 0.02213 0.02221 0.02237 Eigenvalues --- 0.02261 0.02273 0.02282 0.02318 0.02492 Eigenvalues --- 0.02506 0.02616 0.02751 0.02822 0.04013 Eigenvalues --- 0.04886 0.05163 0.05176 0.05591 0.05647 Eigenvalues --- 0.05726 0.05768 0.06089 0.06708 0.07068 Eigenvalues --- 0.07674 0.08259 0.08389 0.09274 0.12563 Eigenvalues --- 0.14455 0.15144 0.15868 0.15949 0.15986 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16008 Eigenvalues --- 0.16017 0.16083 0.16189 0.16362 0.17078 Eigenvalues --- 0.17625 0.19503 0.20577 0.21567 0.22089 Eigenvalues --- 0.22485 0.22778 0.23409 0.23972 0.24061 Eigenvalues --- 0.24351 0.24476 0.24909 0.24953 0.25021 Eigenvalues --- 0.25292 0.25611 0.25975 0.26973 0.27697 Eigenvalues --- 0.28365 0.29215 0.29503 0.30820 0.31567 Eigenvalues --- 0.32732 0.33145 0.33931 0.34073 0.34469 Eigenvalues --- 0.34562 0.34575 0.34696 0.34978 0.35161 Eigenvalues --- 0.35457 0.35478 0.35503 0.35560 0.35631 Eigenvalues --- 0.35660 0.35730 0.35922 0.36090 0.36321 Eigenvalues --- 0.37135 0.39783 0.40615 0.42335 0.42503 Eigenvalues --- 0.43037 0.43357 0.44548 0.45983 0.46375 Eigenvalues --- 0.46724 0.46849 0.47355 0.47502 0.47647 Eigenvalues --- 0.48040 0.49111 0.49853 0.50609 0.52712 Eigenvalues --- 0.53269 0.53277 0.54738 0.56950 0.61018 Eigenvalues --- 0.63809 0.66293 1.29347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.17310897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24969 0.75031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 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-0.00000 0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 -0.00000 0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 -0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.800407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560128 2.612003 2 9 0 -3.552215 -0.911048 1.745656 3 9 0 -6.943069 -0.983045 -1.477821 4 8 0 -0.785009 0.298147 -1.230221 5 7 0 -2.192995 2.003642 0.779031 6 7 0 1.566534 -1.041453 0.239806 7 7 0 -1.985883 2.739951 -0.332019 8 7 0 -3.815958 3.469105 0.763790 9 7 0 8.688784 0.796556 -1.724870 10 6 0 -1.505402 -0.183538 -0.122286 11 6 0 -0.868994 -1.543425 0.285283 12 6 0 -1.379021 0.831672 1.039065 13 6 0 -2.976901 -0.398782 -0.489388 14 6 0 -0.780938 -2.493024 -0.912064 15 6 0 0.495681 -1.356657 0.897388 16 6 0 -3.934029 -0.757220 0.457703 17 6 0 -3.423577 -0.245643 -1.802505 18 6 0 2.664848 -0.936497 1.069393 19 6 0 -5.270648 -0.959333 0.161952 20 6 0 -4.756595 -0.439905 -2.153067 21 6 0 -3.293491 2.441124 1.410275 22 6 0 2.410086 -1.179598 2.391555 23 6 0 -5.655594 -0.793379 -1.159931 24 6 0 3.969124 -0.574430 0.483274 25 6 0 -2.982722 3.607692 -0.296074 26 6 0 5.153929 -0.668028 1.225167 27 6 0 4.027204 -0.127101 -0.842717 28 6 0 6.370077 -0.314292 0.662835 29 6 0 5.239221 0.227614 -1.415850 30 6 0 6.414221 0.135988 -0.662047 31 6 0 7.674202 0.501933 -1.251098 32 1 0 -1.523719 -1.975476 1.049585 33 1 0 -0.333129 1.138594 1.117554 34 1 0 -1.706400 0.406848 1.987945 35 1 0 -0.117199 -2.072649 -1.668209 36 1 0 -1.769024 -2.648653 -1.351134 37 1 0 -0.384574 -3.459306 -0.593081 38 1 0 -1.019292 1.235622 -1.346945 39 1 0 -2.698132 0.024363 -2.560900 40 1 0 -5.980149 -1.232976 0.932556 41 1 0 -5.100866 -0.322005 -3.173293 42 1 0 -3.660556 1.989023 2.321214 43 1 0 3.088546 -1.148507 3.231064 44 1 0 -3.105065 4.364417 -1.057449 45 1 0 5.132280 -1.031725 2.246785 46 1 0 3.108911 -0.059987 -1.414141 47 1 0 7.285550 -0.389798 1.238638 48 1 0 5.282096 0.576134 -2.441630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536142 4.239743 6.294796 0.000000 5 N 4.972927 3.358163 6.047883 2.988014 0.000000 6 N 2.561387 5.337245 8.681417 3.079815 4.868000 7 N 5.886505 4.483293 6.304542 2.865531 1.348880 8 N 7.040619 4.496594 5.884325 4.818475 2.186739 9 N 9.346853 12.837543 15.734765 9.499781 11.231192 10 C 3.803252 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568439 2.873867 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954436 4.152843 6.369614 2.809249 5.007366 15 C 1.745486 4.159758 7.817685 2.984169 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253787 9.939946 4.325978 5.685716 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597844 21 C 5.815130 3.378827 5.778015 4.225761 1.341996 22 C 1.715946 6.003194 10.123844 5.050706 5.824226 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633968 11.094540 5.128279 6.686228 25 C 7.007662 4.991191 6.177034 4.081135 2.086264 26 C 4.701166 8.725073 12.399304 6.498723 7.830335 27 C 4.971842 8.047474 11.021927 4.846482 6.772075 28 C 6.076209 9.999024 13.500722 7.426574 8.872007 29 C 6.289650 9.411748 12.242455 6.027502 7.950447 30 C 6.757453 10.306462 13.428883 7.223436 8.924628 31 C 8.191467 11.705105 14.694257 8.461692 10.185192 32 H 2.791069 2.394227 6.061523 3.303417 4.044071 33 H 3.269984 3.867565 7.411385 2.534284 2.078943 34 H 3.209280 2.280918 6.431644 3.349234 2.061067 35 H 4.397437 4.980274 6.914911 2.501695 5.187877 36 H 4.821217 3.973557 5.437007 3.109105 5.134316 37 H 3.894867 4.690124 7.066010 3.832068 5.915816 38 H 5.159944 4.537408 6.326986 0.973331 2.547000 39 H 6.416320 4.488973 4.495267 2.346423 3.915079 40 H 6.945647 2.580627 2.607604 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430029 42 H 5.669819 2.958617 5.834445 4.872424 2.128915 43 H 2.452485 6.809004 11.083063 6.082788 6.621419 44 H 7.964788 5.990649 6.595631 4.684769 3.126946 45 H 4.427669 8.699778 12.636815 6.990883 8.063957 46 H 4.900804 7.421537 10.094473 3.914678 6.097440 47 H 6.778661 10.862132 14.497748 8.467730 9.786859 48 H 7.115446 9.888890 12.361822 6.193106 8.263621 6 7 8 9 10 6 N 0.000000 7 N 5.219738 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613453 10.939165 13.027069 0.000000 10 C 3.209972 2.970124 4.411984 10.365823 0.000000 11 C 2.487135 4.469430 5.834297 10.043273 1.555770 12 C 3.581021 2.426866 3.601457 10.440367 1.547696 13 C 4.646240 3.295228 4.151509 11.791668 1.531796 14 C 2.990734 5.401146 6.896871 10.057714 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512210 4.080335 4.239039 12.904001 2.561977 17 C 5.450281 3.625337 4.532018 12.157364 2.550762 18 C 1.380407 6.091759 7.842421 6.862884 4.402049 19 C 6.838119 4.971760 4.699936 14.195386 3.854831 20 C 6.787464 4.593969 4.967214 13.508901 3.841881 21 C 6.092470 2.198801 1.321991 12.494345 3.526310 22 C 2.315317 6.488857 7.938746 7.763516 4.758423 23 C 7.360702 5.161069 5.025309 14.443275 4.321192 24 C 2.459639 6.863814 8.777037 5.388013 5.521770 25 C 6.526672 1.322102 1.355286 12.089995 4.072604 26 C 3.738954 8.063254 9.888762 4.831451 6.811538 27 C 2.839505 6.681169 8.776603 4.833390 5.579600 28 C 4.876652 8.952106 10.866443 3.508777 7.915597 29 C 4.223784 7.725843 9.861763 3.509797 6.879847 30 C 5.069494 8.800641 10.853536 2.596070 7.944424 31 C 6.473673 9.958447 12.036929 1.157859 9.274116 32 H 3.328333 4.935350 5.914348 10.939696 2.141181 33 H 3.021882 2.719780 4.205536 9.465267 2.158579 34 H 3.983173 3.302077 3.914870 11.045212 2.200462 35 H 2.745696 5.332777 7.092707 9.261797 2.808154 36 H 4.029904 5.488413 6.788948 11.017026 2.767012 37 H 3.216603 6.408052 7.849738 10.085590 3.494075 38 H 3.793329 2.056059 4.155116 9.725345 1.936520 39 H 5.212225 3.584637 4.916232 11.443647 2.722620 40 H 7.580832 5.773860 5.178974 15.045215 4.715652 41 H 7.524697 5.210713 5.614635 13.910555 4.717539 42 H 6.390502 3.226154 2.154151 13.049865 3.916044 43 H 3.357917 7.318846 8.664986 7.727044 5.768924 44 H 7.261552 2.101835 2.150317 12.339771 4.910942 45 H 4.091772 8.458369 10.125597 5.636078 7.098644 46 H 2.465307 5.913338 8.071660 5.653778 4.793333 47 H 5.842042 9.910689 11.762657 3.486958 8.898062 48 H 4.859227 7.871219 10.070680 3.488244 7.212947 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851138 4.491656 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413640 5.877777 4.268769 2.216169 19 C 4.441952 4.372847 2.449436 4.864485 5.826601 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431329 6.004333 5.389251 22 C 3.914220 4.497975 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557760 7.015995 5.309526 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178058 26 C 6.158351 6.705458 8.313999 6.566659 4.720267 27 C 5.220259 5.804104 7.018271 5.359163 4.124491 28 C 7.352377 7.842404 9.418107 7.639646 5.970768 29 C 6.583366 7.084675 8.291885 6.625555 5.510187 30 C 7.534127 8.007021 9.407919 7.664497 6.299916 31 C 8.917968 9.344219 10.716225 8.976308 7.720203 32 H 1.095212 2.810895 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024636 35 H 2.159029 4.166127 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761481 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658811 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750797 6.231777 5.522243 43 H 4.949314 5.355850 7.154963 5.826332 3.494613 44 H 6.457983 4.455882 4.798666 7.242045 7.036864 45 H 6.334399 6.879526 8.581728 6.861477 4.839887 46 H 4.573002 5.191802 6.164986 4.615482 3.722028 47 H 8.290737 8.752521 10.406923 8.609141 6.866848 48 H 7.054395 7.520042 8.542409 6.965608 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398101 4.190179 6.857575 4.126812 4.810241 22 C 6.645749 7.245278 1.368252 8.000833 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905308 7.744993 1.475048 9.253367 9.116280 25 C 4.530521 4.160755 7.376259 5.128559 4.793547 26 C 9.120741 9.105977 2.508359 10.482704 10.472964 27 C 8.091314 7.513280 2.483405 9.388931 8.886506 28 C 10.315660 10.099419 3.779041 11.669337 11.478149 29 C 9.414276 8.684327 3.762843 10.693720 10.045168 30 C 10.446910 9.911032 4.266838 11.764985 11.284588 31 C 11.800699 11.136589 5.705033 13.103479 12.499013 32 H 2.764791 3.838776 4.315548 3.982451 4.802754 33 H 4.122620 4.471435 3.646394 5.449180 5.723257 34 H 2.942622 4.212120 4.664346 4.231379 5.212357 35 H 4.562680 3.779963 4.065107 5.580950 4.942159 36 H 3.396566 2.952243 5.333821 4.171883 3.800953 37 H 4.583017 4.585398 4.292710 5.540186 5.537591 38 H 3.965333 2.860467 4.912197 5.016835 4.174285 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330061 4.696270 7.080710 3.993446 5.207704 43 H 7.560503 8.280081 2.212982 8.906816 9.541343 44 H 5.405001 4.680728 8.118808 5.875288 5.197061 45 H 9.245221 9.498282 2.735606 10.610027 10.839686 46 H 7.320719 6.546655 2.670844 8.573791 7.909269 47 H 11.252724 11.133496 4.656008 12.615139 12.510773 48 H 9.752996 8.767699 4.633069 10.977100 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758939 8.821418 0.000000 24 C 7.918238 2.537394 9.766435 0.000000 25 C 2.090236 7.695705 5.221104 8.150196 0.000000 26 C 9.003332 3.025035 11.070238 1.401045 9.316707 27 C 8.078634 3.766077 9.710876 1.400617 7.961567 28 C 10.076484 4.406671 12.172458 2.421670 10.187065 29 C 9.257094 4.947785 10.945542 2.421382 8.959864 30 C 10.190576 5.204647 12.115776 2.791944 10.024430 31 C 11.451361 6.618715 13.392894 4.230154 11.141267 32 H 4.771640 4.231918 4.832360 5.696926 5.925475 33 H 3.247463 3.810817 6.103121 4.673987 3.887818 34 H 2.644020 4.430031 5.190935 5.953026 4.134143 35 H 6.319815 4.864813 5.706899 4.855057 6.508476 36 H 5.987923 5.799208 4.310919 6.371326 6.459727 37 H 6.876796 4.681373 5.933981 5.332517 7.535320 38 H 3.771933 5.618747 5.064298 5.613403 3.253629 39 H 4.686728 7.215970 3.373129 7.353764 4.248608 40 H 4.576610 8.516313 2.162656 9.981161 5.824618 41 H 5.648946 9.387087 2.140922 9.782582 5.311069 42 H 1.081176 6.848198 4.882653 8.255989 3.151150 43 H 7.545272 1.079838 9.791166 2.941995 8.480709 44 H 3.134362 8.546849 5.754873 8.764143 1.080414 45 H 9.151723 2.730048 11.315508 2.161486 9.687289 46 H 7.431261 4.028053 8.798808 2.145880 7.197912 47 H 10.952611 5.071799 13.167733 3.406368 11.125317 48 H 9.584157 5.889883 11.097359 3.406282 9.060959 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148986 8.075959 7.527903 8.390402 33 H 5.777826 4.945417 6.873908 6.188627 7.049747 34 H 6.985792 6.416538 8.216169 7.736898 8.546362 35 H 6.174899 4.652168 7.114094 5.834906 6.967775 36 H 7.647710 6.341369 8.703463 7.575789 8.671479 37 H 6.463147 5.534409 7.556040 6.774761 7.691196 38 H 6.953294 5.251512 7.813080 6.339543 7.545554 39 H 8.744630 6.942998 9.630138 8.022095 9.308763 40 H 11.152241 10.223584 12.387284 11.555198 12.571286 41 H 11.163646 9.422909 12.095390 10.502765 11.794631 42 H 9.271267 8.578467 10.424446 9.811944 10.669335 43 H 2.918953 4.303491 4.249724 5.302162 5.278859 44 H 9.937143 8.431436 10.706447 9.320338 10.423663 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374557 3.334600 0.000000 34 H 9.924522 2.566976 1.782948 0.000000 35 H 8.216349 3.061723 4.256664 4.694778 0.000000 36 H 9.955436 2.505353 4.743359 4.526529 1.777876 37 H 9.003792 2.489529 4.906078 4.832812 1.774882 38 H 8.724926 4.038435 2.560077 3.504351 3.444074 39 H 10.465608 4.291177 4.512845 4.671383 3.443192 40 H 13.936268 4.519378 6.127594 4.697638 6.468633 41 H 12.945117 5.776041 6.578452 6.220290 5.492446 42 H 11.977045 4.679783 3.639203 2.536350 6.705823 43 H 6.621327 5.168725 4.626621 5.191915 5.927371 44 H 11.452025 6.865457 4.777050 5.185850 7.122935 45 H 4.587883 6.828343 5.988000 6.993141 6.630817 46 H 4.602632 5.585722 4.437761 5.914334 3.810924 47 H 2.673017 8.952839 7.771417 9.058216 8.129111 48 H 2.673021 8.063400 6.671950 8.275801 6.063549 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797242 0.000000 39 H 3.077627 4.621776 2.399861 0.000000 40 H 4.995294 6.212453 5.991678 4.955479 0.000000 41 H 4.453619 6.224433 4.735081 2.503623 4.296627 42 H 6.210642 6.993530 4.582497 5.349877 4.205967 43 H 6.844192 5.659191 6.596710 8.270920 9.355828 44 H 7.145237 8.296226 3.771421 4.611076 6.599776 45 H 7.949055 6.662857 7.476470 9.249027 11.191683 46 H 5.522626 4.943070 4.327260 5.919790 9.460121 47 H 9.684764 8.462143 8.848595 10.690272 13.295992 48 H 7.829861 7.198129 6.429678 8.000170 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429064 7.498154 0.000000 44 H 5.515666 4.167306 9.335122 0.000000 45 H 11.601647 9.297549 2.271407 10.387019 0.000000 46 H 8.400220 7.998563 4.771082 7.636497 4.294261 47 H 13.148879 11.253800 4.707466 11.655019 2.462723 48 H 10.447386 10.229955 6.321828 9.306531 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462664481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000394 -0.000003179 -0.000001871 2 9 0.000000272 -0.000002411 -0.000000591 3 9 -0.000000084 0.000001239 -0.000000289 4 8 -0.000000182 0.000001428 0.000000549 5 7 -0.000000014 -0.000001163 0.000002712 6 7 0.000000188 -0.000000208 -0.000001310 7 7 -0.000000276 0.000000302 0.000003705 8 7 -0.000000193 -0.000001168 0.000004740 9 7 -0.000000216 0.000002749 0.000000089 10 6 0.000000020 0.000000040 0.000000074 11 6 0.000000178 -0.000000448 -0.000001648 12 6 0.000000031 -0.000001399 0.000001280 13 6 0.000000020 0.000000343 -0.000000023 14 6 0.000000080 0.000001032 -0.000002810 15 6 0.000000105 -0.000001042 -0.000001535 16 6 0.000000090 -0.000000888 -0.000000307 17 6 -0.000000229 0.000001899 0.000000143 18 6 0.000000282 -0.000001124 -0.000001311 19 6 0.000000056 -0.000000622 -0.000000476 20 6 -0.000000221 0.000002219 0.000000130 21 6 -0.000000067 -0.000001989 0.000003484 22 6 0.000000338 -0.000002669 -0.000001675 23 6 -0.000000060 0.000000961 -0.000000237 24 6 0.000000055 -0.000000317 -0.000001027 25 6 -0.000000283 0.000000014 0.000004782 26 6 0.000000127 -0.000001123 -0.000001306 27 6 -0.000000073 0.000001310 -0.000000424 28 6 0.000000113 -0.000000336 -0.000001026 29 6 -0.000000179 0.000002112 -0.000000179 30 6 -0.000000049 0.000001283 -0.000000448 31 6 -0.000000297 0.000002053 -0.000000081 32 1 0.000000257 -0.000001419 -0.000002107 33 1 0.000000030 -0.000001405 0.000001531 34 1 0.000000183 -0.000002565 0.000000817 35 1 -0.000000031 0.000001993 -0.000002392 36 1 0.000000034 0.000001482 -0.000002904 37 1 0.000000192 0.000000665 -0.000004035 38 1 -0.000000249 0.000001523 0.000001744 39 1 -0.000000293 0.000002880 0.000000450 40 1 0.000000195 -0.000001611 -0.000000705 41 1 -0.000000328 0.000003434 0.000000312 42 1 0.000000093 -0.000003136 0.000002974 43 1 0.000000448 -0.000003703 -0.000001615 44 1 -0.000000466 0.000001018 0.000005768 45 1 0.000000332 -0.000002380 -0.000001705 46 1 -0.000000154 0.000001952 -0.000000305 47 1 0.000000159 -0.000000986 -0.000001174 48 1 -0.000000329 0.000003362 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000030 Search for a local minimum. Step number 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 56 DE= 1.68D-11 DEPred=-2.80D-11 R=-6.01D-01 Trust test=-6.01D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00264 0.00329 0.00479 0.00568 Eigenvalues --- 0.00903 0.00940 0.01279 0.01423 0.01504 Eigenvalues --- 0.01597 0.01842 0.01949 0.02087 0.02102 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02191 Eigenvalues --- 0.02203 0.02209 0.02212 0.02220 0.02237 Eigenvalues --- 0.02261 0.02273 0.02282 0.02315 0.02489 Eigenvalues --- 0.02505 0.02614 0.02734 0.02807 0.04012 Eigenvalues --- 0.04875 0.05095 0.05180 0.05532 0.05645 Eigenvalues --- 0.05670 0.05736 0.05991 0.06676 0.07058 Eigenvalues --- 0.07670 0.08256 0.08385 0.09264 0.12558 Eigenvalues --- 0.14413 0.14927 0.15816 0.15942 0.15986 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16016 0.16080 0.16187 0.16339 0.17071 Eigenvalues --- 0.17631 0.19409 0.20570 0.21366 0.22057 Eigenvalues --- 0.22467 0.22761 0.23401 0.23928 0.24033 Eigenvalues --- 0.24352 0.24466 0.24903 0.24940 0.25014 Eigenvalues --- 0.25295 0.25600 0.25974 0.26960 0.27678 Eigenvalues --- 0.28241 0.29209 0.29522 0.30761 0.31542 Eigenvalues --- 0.32663 0.33007 0.33906 0.34073 0.34458 Eigenvalues --- 0.34560 0.34574 0.34683 0.34982 0.35181 Eigenvalues --- 0.35446 0.35475 0.35504 0.35546 0.35630 Eigenvalues --- 0.35666 0.35726 0.35923 0.36084 0.36292 Eigenvalues --- 0.37112 0.39749 0.40623 0.42341 0.42487 Eigenvalues --- 0.43006 0.43262 0.44526 0.45947 0.46304 Eigenvalues --- 0.46720 0.46810 0.47346 0.47501 0.47646 Eigenvalues --- 0.48040 0.48910 0.49852 0.50572 0.52680 Eigenvalues --- 0.53168 0.53259 0.54704 0.56944 0.60957 Eigenvalues --- 0.63848 0.65969 1.29298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.94211665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62867 0.37133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 0.00000 -0.00000 2.20461 A48 2.04246 0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 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3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.197466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560125 2.612006 2 9 0 -3.552215 -0.911047 1.745657 3 9 0 -6.943067 -0.983048 -1.477823 4 8 0 -0.785009 0.298148 -1.230218 5 7 0 -2.192997 2.003643 0.779031 6 7 0 1.566535 -1.041451 0.239807 7 7 0 -1.985883 2.739953 -0.332019 8 7 0 -3.815966 3.469101 0.763781 9 7 0 8.688784 0.796551 -1.724873 10 6 0 -1.505402 -0.183537 -0.122284 11 6 0 -0.868993 -1.543422 0.285287 12 6 0 -1.379023 0.831675 1.039067 13 6 0 -2.976900 -0.398782 -0.489387 14 6 0 -0.780937 -2.493024 -0.912059 15 6 0 0.495681 -1.356654 0.897391 16 6 0 -3.934028 -0.757220 0.457703 17 6 0 -3.423576 -0.245643 -1.802505 18 6 0 2.664849 -0.936496 1.069394 19 6 0 -5.270647 -0.959335 0.161951 20 6 0 -4.756593 -0.439906 -2.153067 21 6 0 -3.293498 2.441122 1.410270 22 6 0 2.410088 -1.179594 2.391557 23 6 0 -5.655592 -0.793381 -1.159932 24 6 0 3.969126 -0.574430 0.483274 25 6 0 -2.982726 3.607690 -0.296079 26 6 0 5.153932 -0.668042 1.225162 27 6 0 4.027203 -0.127088 -0.842712 28 6 0 6.370080 -0.314306 0.662829 29 6 0 5.239219 0.227626 -1.415847 30 6 0 6.414222 0.135987 -0.662049 31 6 0 7.674203 0.501930 -1.251101 32 1 0 -1.523718 -1.975473 1.049589 33 1 0 -0.333131 1.138598 1.117556 34 1 0 -1.706402 0.406852 1.987947 35 1 0 -0.117199 -2.072650 -1.668206 36 1 0 -1.769024 -2.648653 -1.351129 37 1 0 -0.384573 -3.459305 -0.593075 38 1 0 -1.019291 1.235624 -1.346943 39 1 0 -2.698130 0.024364 -2.560899 40 1 0 -5.980149 -1.232978 0.932555 41 1 0 -5.100863 -0.322006 -3.173294 42 1 0 -3.660566 1.989020 2.321207 43 1 0 3.088549 -1.148502 3.231065 44 1 0 -3.105068 4.364414 -1.057456 45 1 0 5.132284 -1.031749 2.246776 46 1 0 3.108908 -0.059964 -1.414133 47 1 0 7.285555 -0.389824 1.238628 48 1 0 5.282094 0.576156 -2.441624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972930 3.358163 6.047882 2.988014 0.000000 6 N 2.561387 5.337246 8.681416 3.079815 4.868002 7 N 5.886506 4.483295 6.304544 2.865531 1.348880 8 N 7.040622 4.496592 5.884316 4.818472 2.186739 9 N 9.346853 12.837544 15.734764 9.499781 11.231197 10 C 3.803253 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568441 2.873868 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954435 4.152841 6.369612 2.809250 5.007366 15 C 1.745486 4.159758 7.817685 2.984168 4.305183 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253788 9.939946 4.325977 5.685719 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597843 21 C 5.815134 3.378825 5.778008 4.225758 1.341996 22 C 1.715946 6.003197 10.123846 5.050705 5.824229 23 C 7.474332 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633970 11.094540 5.128278 6.686232 25 C 7.007664 4.991191 6.177029 4.081133 2.086264 26 C 4.701166 8.725077 12.399304 6.498725 7.830345 27 C 4.971841 8.047473 11.021926 4.846480 6.772072 28 C 6.076209 9.999028 13.500722 7.426575 8.872017 29 C 6.289649 9.411748 12.242454 6.027500 7.950445 30 C 6.757453 10.306464 13.428882 7.223436 8.924633 31 C 8.191466 11.705107 14.694255 8.461691 10.185196 32 H 2.791069 2.394226 6.061524 3.303417 4.044070 33 H 3.269986 3.867565 7.411385 2.534284 2.078943 34 H 3.209283 2.280919 6.431644 3.349234 2.061067 35 H 4.397437 4.980272 6.914908 2.501697 5.187877 36 H 4.821217 3.973553 5.437005 3.109107 5.134315 37 H 3.894866 4.690122 7.066008 3.832069 5.915816 38 H 5.159944 4.537408 6.326986 0.973331 2.546999 39 H 6.416320 4.488973 4.495267 2.346423 3.915077 40 H 6.945650 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430028 42 H 5.669824 2.958612 5.834435 4.872422 2.128915 43 H 2.452485 6.809007 11.083065 6.082787 6.621422 44 H 7.964789 5.990649 6.595627 4.684767 3.126946 45 H 4.427669 8.699783 12.636816 6.990885 8.063972 46 H 4.900803 7.421535 10.094471 3.914672 6.097429 47 H 6.778661 10.862137 14.497748 8.467733 9.786872 48 H 7.115446 9.888888 12.361820 6.193103 8.263614 6 7 8 9 10 6 N 0.000000 7 N 5.219739 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613453 10.939167 13.027076 0.000000 10 C 3.209973 2.970125 4.411981 10.365824 0.000000 11 C 2.487135 4.469431 5.834295 10.043273 1.555770 12 C 3.581023 2.426866 3.601457 10.440371 1.547696 13 C 4.646240 3.295229 4.151503 11.791668 1.531796 14 C 2.990733 5.401147 6.896867 10.057714 2.546041 15 C 1.295568 4.944876 6.472717 8.867891 2.533827 16 C 5.512210 4.080337 4.239034 12.904001 2.561977 17 C 5.450280 3.625337 4.532010 12.157362 2.550762 18 C 1.380407 6.091760 7.842426 6.862884 4.402049 19 C 6.838119 4.971761 4.699930 14.195386 3.854831 20 C 6.787463 4.593969 4.967204 13.508899 3.841881 21 C 6.092472 2.198801 1.321991 12.494352 3.526307 22 C 2.315317 6.488858 7.938751 7.763515 4.758423 23 C 7.360702 5.161070 5.025300 14.443275 4.321192 24 C 2.459640 6.863816 8.777043 5.388013 5.521771 25 C 6.526673 1.322102 1.355286 12.090000 4.072602 26 C 3.738954 8.063262 9.888776 4.831451 6.811540 27 C 2.839506 6.681163 8.776599 4.833390 5.579598 28 C 4.876651 8.952114 10.866457 3.508777 7.915600 29 C 4.223785 7.725838 9.861761 3.509797 6.879846 30 C 5.069494 8.800643 10.853542 2.596069 7.944424 31 C 6.473673 9.958450 12.036936 1.157859 9.274117 32 H 3.328333 4.935350 5.914345 10.939696 2.141181 33 H 3.021885 2.719779 4.205537 9.465271 2.158579 34 H 3.983176 3.302077 3.914871 11.045216 2.200462 35 H 2.745696 5.332778 7.092703 9.261796 2.808154 36 H 4.029904 5.488414 6.788942 11.017026 2.767012 37 H 3.216603 6.408053 7.849734 10.085588 3.494075 38 H 3.793329 2.056059 4.155113 9.725346 1.936520 39 H 5.212224 3.584637 4.916225 11.443646 2.722620 40 H 7.580832 5.773862 5.178969 15.045216 4.715652 41 H 7.524696 5.210714 5.614625 13.910552 4.717539 42 H 6.390505 3.226154 2.154151 13.049873 3.916041 43 H 3.357917 7.318846 8.664992 7.727043 5.768925 44 H 7.261553 2.101835 2.150317 12.339775 4.910940 45 H 4.091771 8.458382 10.125617 5.636078 7.098647 46 H 2.465310 5.913324 8.071647 5.653778 4.793329 47 H 5.842041 9.910701 11.762676 3.486958 8.898065 48 H 4.859229 7.871209 10.070672 3.488244 7.212944 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851136 4.491656 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670317 4.413643 5.877777 4.268768 2.216169 19 C 4.441951 4.372847 2.449436 4.864483 5.826601 20 C 4.719825 4.818155 2.436562 4.643407 6.142647 21 C 4.797959 2.528503 3.431324 6.004329 5.389252 22 C 3.914220 4.497977 6.158664 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168412 6.510608 24 C 4.938171 5.557763 7.015995 5.309525 3.584436 25 C 5.598197 3.472857 4.011137 6.515060 6.178058 26 C 6.158350 6.705466 8.314000 6.566654 4.720267 27 C 5.220260 5.804102 7.018269 5.359167 4.124492 28 C 7.352376 7.842412 9.418108 7.639642 5.970767 29 C 6.583367 7.084674 8.291883 6.625558 5.510187 30 C 7.534127 8.007024 9.407919 7.664497 6.299916 31 C 8.917968 9.344223 10.716225 8.976308 7.720202 32 H 1.095212 2.810894 2.639345 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638501 34 H 2.721006 1.089966 2.898343 4.204260 3.024638 35 H 2.159029 4.166128 3.517007 1.090422 2.733232 36 H 2.170126 4.240026 2.695085 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446553 2.690523 3.761482 3.748611 39 H 3.728869 3.918104 2.132587 3.568128 4.905855 40 H 5.161322 5.044254 3.425975 5.658809 6.477107 41 H 5.600211 5.738210 3.423518 5.337439 6.997305 42 H 4.941255 2.861602 3.750791 6.231772 5.522244 43 H 4.949314 5.355853 7.154964 5.826332 3.494613 44 H 6.457981 4.455882 4.798663 7.242043 7.036864 45 H 6.334397 6.879537 8.581731 6.861469 4.839885 46 H 4.573005 5.191795 6.164982 4.615491 3.722029 47 H 8.290736 8.752531 10.406925 8.609135 6.866847 48 H 7.054397 7.520038 8.542406 6.965614 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398096 4.190173 6.857580 4.126806 4.810233 22 C 6.645751 7.245278 1.368252 8.000835 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744993 1.475048 9.253367 9.116280 25 C 4.530519 4.160750 7.376262 5.128556 4.793542 26 C 9.120744 9.105977 2.508359 10.482706 10.472964 27 C 8.091313 7.513278 2.483405 9.388930 8.886504 28 C 10.315663 10.099419 3.779041 11.669339 11.478149 29 C 9.414276 8.684325 3.762843 10.693719 10.045166 30 C 10.446911 9.911031 4.266838 11.764985 11.284586 31 C 11.800699 11.136588 5.705032 13.103479 12.499012 32 H 2.764791 3.838777 4.315548 3.982452 4.802755 33 H 4.122620 4.471434 3.646398 5.449180 5.723257 34 H 2.942623 4.212120 4.664349 4.231379 5.212357 35 H 4.562678 3.779962 4.065107 5.580947 4.942157 36 H 3.396563 2.952243 5.333820 4.171879 3.800953 37 H 4.583015 4.585398 4.292708 5.540184 5.537590 38 H 3.965333 2.860467 4.912197 5.016835 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330054 4.696263 7.080716 3.993437 5.207695 43 H 7.560505 8.280081 2.212982 8.906818 9.541344 44 H 5.405000 4.680724 8.118810 5.875286 5.197056 45 H 9.245225 9.498283 2.735606 10.610030 10.839686 46 H 7.320717 6.546652 2.670844 8.573789 7.909266 47 H 11.252727 11.133497 4.656008 12.615141 12.510773 48 H 9.752994 8.767697 4.633069 10.977098 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758932 8.821419 0.000000 24 C 7.918244 2.537394 9.766435 0.000000 25 C 2.090236 7.695708 5.221100 8.150200 0.000000 26 C 9.003346 3.025036 11.070239 1.401045 9.316719 27 C 8.078632 3.766076 9.710875 1.400617 7.961562 28 C 10.076497 4.406672 12.172459 2.421670 10.187077 29 C 9.257093 4.947785 10.945541 2.421382 8.959860 30 C 10.190583 5.204646 12.115775 2.791944 10.024434 31 C 11.451368 6.618714 13.392893 4.230154 11.141272 32 H 4.771638 4.231918 4.832361 5.696926 5.925474 33 H 3.247464 3.810820 6.103121 4.673991 3.887818 34 H 2.644020 4.430034 5.190934 5.953030 4.134143 35 H 6.319812 4.864813 5.706897 4.855057 6.508474 36 H 5.987918 5.799207 4.310917 6.371326 6.459724 37 H 6.876793 4.681372 5.933980 5.332516 7.535318 38 H 3.771931 5.618746 5.064298 5.613403 3.253627 39 H 4.686722 7.215970 3.373129 7.353763 4.248603 40 H 4.576605 8.516315 2.162656 9.981162 5.824616 41 H 5.648938 9.387088 2.140922 9.782581 5.311062 42 H 1.081176 6.848204 4.882644 8.255996 3.151150 43 H 7.545278 1.079838 9.791168 2.941994 8.480713 44 H 3.134362 8.546851 5.754869 8.764146 1.080414 45 H 9.151742 2.730050 11.315510 2.161486 9.687306 46 H 7.431251 4.028051 8.798805 2.145880 7.197898 47 H 10.952629 5.071800 13.167734 3.406368 11.125333 48 H 9.584151 5.889882 11.097357 3.406282 9.060949 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806703 6.148987 8.075958 7.527904 8.390402 33 H 5.777836 4.945415 6.873918 6.188626 7.049751 34 H 6.985801 6.416537 8.216177 7.736898 8.546366 35 H 6.174894 4.652173 7.114090 5.834910 6.967775 36 H 7.647706 6.341373 8.703459 7.575793 8.671479 37 H 6.463139 5.534415 7.556034 6.774766 7.691195 38 H 6.953298 5.251508 7.813083 6.339540 7.545554 39 H 8.744630 6.942996 9.630137 8.022093 9.308761 40 H 11.152243 10.223583 12.387286 11.555197 12.571286 41 H 11.163645 9.422907 12.095388 10.502762 11.794629 42 H 9.271281 8.578466 10.424460 9.811944 10.669343 43 H 2.918955 4.303489 4.249725 5.302160 5.278858 44 H 9.937154 8.431429 10.706458 9.320333 10.423667 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374562 3.334599 0.000000 34 H 9.924526 2.566975 1.782948 0.000000 35 H 8.216349 3.061723 4.256666 4.694778 0.000000 36 H 9.955436 2.505353 4.743360 4.526528 1.777876 37 H 9.003791 2.489528 4.906079 4.832812 1.774882 38 H 8.724926 4.038435 2.560076 3.504351 3.444075 39 H 10.465607 4.291179 4.512844 4.671382 3.443192 40 H 13.936269 4.519378 6.127594 4.697638 6.468631 41 H 12.945115 5.776042 6.578452 6.220290 5.492445 42 H 11.977053 4.679779 3.639205 2.536351 6.705820 43 H 6.621326 5.168725 4.626623 5.191919 5.927370 44 H 11.452029 6.865455 4.777050 5.185850 7.122933 45 H 4.587883 6.828340 5.988014 6.993153 6.630809 46 H 4.602632 5.585725 4.437751 5.914328 3.810935 47 H 2.673017 8.952837 7.771429 9.058226 8.129105 48 H 2.673021 8.063401 6.671945 8.275798 6.063556 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797243 0.000000 39 H 3.077629 4.621777 2.399862 0.000000 40 H 4.995290 6.212451 5.991679 4.955479 0.000000 41 H 4.453619 6.224433 4.735082 2.503623 4.296627 42 H 6.210635 6.993526 4.582495 5.349870 4.205959 43 H 6.844192 5.659190 6.596709 8.270919 9.355831 44 H 7.145234 8.296224 3.771419 4.611071 6.599775 45 H 7.949047 6.662845 7.476475 9.249027 11.191686 46 H 5.522635 4.943082 4.327250 5.919786 9.460119 47 H 9.684758 8.462134 8.848600 10.690272 13.295995 48 H 7.829868 7.198138 6.429671 8.000167 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132279 0.000000 43 H 10.429064 7.498162 0.000000 44 H 5.515660 4.167306 9.335125 0.000000 45 H 11.601646 9.297569 2.271411 10.387036 0.000000 46 H 8.400217 7.998554 4.771079 7.636481 4.294261 47 H 13.148878 11.253818 4.707468 11.655034 2.462723 48 H 10.447384 10.229951 6.321826 9.306520 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463375750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3334. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000348 -0.000003083 -0.000001799 2 9 0.000000254 -0.000002416 -0.000000576 3 9 -0.000000096 0.000001237 -0.000000296 4 8 -0.000000145 0.000001383 0.000000555 5 7 -0.000000048 -0.000001128 0.000002766 6 7 0.000000172 -0.000000149 -0.000001276 7 7 -0.000000354 0.000000145 0.000003593 8 7 -0.000000181 -0.000001199 0.000004730 9 7 -0.000000260 0.000002750 0.000000114 10 6 0.000000022 0.000000006 0.000000085 11 6 0.000000120 -0.000000427 -0.000001671 12 6 0.000000063 -0.000001380 0.000001296 13 6 -0.000000043 0.000000343 -0.000000049 14 6 0.000000078 0.000001019 -0.000002825 15 6 0.000000256 -0.000001133 -0.000001617 16 6 0.000000100 -0.000000881 -0.000000328 17 6 -0.000000219 0.000001900 0.000000161 18 6 0.000000173 -0.000001081 -0.000001363 19 6 0.000000054 -0.000000622 -0.000000485 20 6 -0.000000212 0.000002226 0.000000125 21 6 -0.000000007 -0.000002000 0.000003471 22 6 0.000000394 -0.000002784 -0.000001651 23 6 -0.000000048 0.000000959 -0.000000204 24 6 0.000000062 -0.000000297 -0.000001024 25 6 -0.000000263 0.000000163 0.000004883 26 6 0.000000114 -0.000001102 -0.000001280 27 6 -0.000000124 0.000001265 -0.000000444 28 6 0.000000068 -0.000000364 -0.000000841 29 6 -0.000000303 0.000002072 -0.000000243 30 6 -0.000000117 0.000001271 -0.000000427 31 6 -0.000000034 0.000002115 -0.000000213 32 1 0.000000254 -0.000001414 -0.000002106 33 1 0.000000030 -0.000001402 0.000001544 34 1 0.000000182 -0.000002576 0.000000807 35 1 -0.000000025 0.000001999 -0.000002388 36 1 0.000000049 0.000001484 -0.000002890 37 1 0.000000197 0.000000672 -0.000004038 38 1 -0.000000256 0.000001544 0.000001732 39 1 -0.000000288 0.000002873 0.000000455 40 1 0.000000199 -0.000001612 -0.000000697 41 1 -0.000000333 0.000003435 0.000000303 42 1 0.000000092 -0.000003117 0.000002958 43 1 0.000000442 -0.000003705 -0.000001624 44 1 -0.000000463 0.000001024 0.000005765 45 1 0.000000334 -0.000002326 -0.000001718 46 1 -0.000000125 0.000001912 -0.000000304 47 1 0.000000193 -0.000000940 -0.000001156 48 1 -0.000000310 0.000003337 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000045 Search for a local minimum. Step number 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 57 DE= 8.19D-12 DEPred=-5.20D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00081 0.00274 0.00387 0.00508 0.00568 Eigenvalues --- 0.00901 0.00941 0.01289 0.01426 0.01505 Eigenvalues --- 0.01598 0.01842 0.01952 0.02087 0.02102 Eigenvalues --- 0.02147 0.02154 0.02184 0.02187 0.02191 Eigenvalues --- 0.02203 0.02209 0.02212 0.02220 0.02237 Eigenvalues --- 0.02261 0.02273 0.02282 0.02316 0.02491 Eigenvalues --- 0.02506 0.02610 0.02747 0.02817 0.04015 Eigenvalues --- 0.04872 0.05113 0.05186 0.05563 0.05646 Eigenvalues --- 0.05715 0.05745 0.05999 0.06705 0.07061 Eigenvalues --- 0.07666 0.08273 0.08388 0.09269 0.12560 Eigenvalues --- 0.14457 0.15001 0.15861 0.15947 0.15987 Eigenvalues --- 0.15999 0.16000 0.16005 0.16005 0.16008 Eigenvalues --- 0.16016 0.16083 0.16187 0.16353 0.17081 Eigenvalues --- 0.17635 0.19478 0.20586 0.21414 0.22064 Eigenvalues --- 0.22479 0.22772 0.23413 0.23961 0.24039 Eigenvalues --- 0.24369 0.24470 0.24910 0.24956 0.25016 Eigenvalues --- 0.25302 0.25604 0.25975 0.26975 0.27691 Eigenvalues --- 0.28311 0.29228 0.29520 0.30787 0.31541 Eigenvalues --- 0.32712 0.33220 0.33898 0.34082 0.34468 Eigenvalues --- 0.34560 0.34575 0.34687 0.34984 0.35189 Eigenvalues --- 0.35456 0.35477 0.35505 0.35551 0.35631 Eigenvalues --- 0.35665 0.35726 0.35924 0.36087 0.36305 Eigenvalues --- 0.37137 0.39811 0.40642 0.42352 0.42477 Eigenvalues --- 0.43005 0.43246 0.44571 0.45980 0.46307 Eigenvalues --- 0.46721 0.46794 0.47355 0.47509 0.47652 Eigenvalues --- 0.48059 0.49069 0.49856 0.50565 0.52701 Eigenvalues --- 0.53204 0.53278 0.54739 0.56945 0.60979 Eigenvalues --- 0.63885 0.66097 1.29330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.02378429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47623 0.52377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -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 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.262328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560131 2.612002 2 9 0 -3.552213 -0.911045 1.745658 3 9 0 -6.943071 -0.983044 -1.477815 4 8 0 -0.785010 0.298143 -1.230224 5 7 0 -2.192991 2.003642 0.779027 6 7 0 1.566534 -1.041455 0.239805 7 7 0 -1.985882 2.739948 -0.332025 8 7 0 -3.815951 3.469109 0.763789 9 7 0 8.688782 0.796564 -1.724864 10 6 0 -1.505402 -0.183540 -0.122288 11 6 0 -0.868994 -1.543427 0.285281 12 6 0 -1.379019 0.831672 1.039061 13 6 0 -2.976901 -0.398784 -0.489388 14 6 0 -0.780939 -2.493027 -0.912066 15 6 0 0.495680 -1.356660 0.897387 16 6 0 -3.934028 -0.757219 0.457705 17 6 0 -3.423579 -0.245646 -1.802505 18 6 0 2.664847 -0.936499 1.069393 19 6 0 -5.270648 -0.959332 0.161956 20 6 0 -4.756598 -0.439908 -2.153064 21 6 0 -3.293484 2.441128 1.410275 22 6 0 2.410085 -1.179599 2.391555 23 6 0 -5.655595 -0.793379 -1.159926 24 6 0 3.969123 -0.574431 0.483274 25 6 0 -2.982718 3.607692 -0.296078 26 6 0 5.153928 -0.668034 1.225166 27 6 0 4.027202 -0.127094 -0.842713 28 6 0 6.370076 -0.314296 0.662835 29 6 0 5.239219 0.227623 -1.415846 30 6 0 6.414219 0.135992 -0.662044 31 6 0 7.674201 0.501940 -1.251094 32 1 0 -1.523720 -1.975478 1.049583 33 1 0 -0.333126 1.138592 1.117549 34 1 0 -1.706396 0.406849 1.987943 35 1 0 -0.117199 -2.072653 -1.668211 36 1 0 -1.769024 -2.648654 -1.351136 37 1 0 -0.384576 -3.459309 -0.593082 38 1 0 -1.019293 1.235618 -1.346950 39 1 0 -2.698135 0.024359 -2.560901 40 1 0 -5.980149 -1.232972 0.932561 41 1 0 -5.100870 -0.322009 -3.173291 42 1 0 -3.660548 1.989029 2.321215 43 1 0 3.088545 -1.148508 3.231064 44 1 0 -3.105062 4.364416 -1.057455 45 1 0 5.132279 -1.031737 2.246782 46 1 0 3.108909 -0.059976 -1.414137 47 1 0 7.285550 -0.389806 1.238637 48 1 0 5.282095 0.576149 -2.441624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536143 4.239743 6.294796 0.000000 5 N 4.972928 3.358163 6.047883 2.988014 0.000000 6 N 2.561387 5.337243 8.681417 3.079816 4.867998 7 N 5.886507 4.483292 6.304541 2.865531 1.348880 8 N 7.040618 4.496596 5.884330 4.818477 2.186739 9 N 9.346853 12.837539 15.734767 9.499781 11.231185 10 C 3.803252 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568439 2.873867 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954436 4.152845 6.369615 2.809247 5.007366 15 C 1.745486 4.159756 7.817685 2.984170 4.305182 16 C 5.219135 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253784 9.939946 4.325979 5.685713 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143653 4.597844 21 C 5.815128 3.378829 5.778019 4.225762 1.341996 22 C 1.715946 6.003191 10.123843 5.050707 5.824224 23 C 7.474328 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633965 11.094541 5.128280 6.686223 25 C 7.007663 4.991191 6.177035 4.081135 2.086264 26 C 4.701166 8.725070 12.399304 6.498725 7.830333 27 C 4.971841 8.047470 11.021928 4.846481 6.772067 28 C 6.076209 9.999021 13.500722 7.426575 8.872004 29 C 6.289650 9.411745 12.242457 6.027501 7.950438 30 C 6.757453 10.306459 13.428885 7.223436 8.924622 31 C 8.191467 11.705102 14.694258 8.461692 10.185184 32 H 2.791068 2.394227 6.061521 3.303417 4.044072 33 H 3.269985 3.867564 7.411385 2.534284 2.078943 34 H 3.209279 2.280918 6.431644 3.349234 2.061067 35 H 4.397436 4.980276 6.914914 2.501695 5.187876 36 H 4.821217 3.973560 5.437009 3.109102 5.134316 37 H 3.894867 4.690126 7.066011 3.832068 5.915816 38 H 5.159946 4.537408 6.326985 0.973331 2.546999 39 H 6.416320 4.488973 4.495267 2.346423 3.915080 40 H 6.945644 2.580627 2.607604 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430030 42 H 5.669816 2.958620 5.834451 4.872426 2.128915 43 H 2.452485 6.809000 11.083061 6.082789 6.621416 44 H 7.964788 5.990648 6.595631 4.684769 3.126946 45 H 4.427669 8.699776 12.636815 6.990885 8.063958 46 H 4.900803 7.421534 10.094475 3.914675 6.097428 47 H 6.778661 10.862129 14.497748 8.467732 9.786857 48 H 7.115446 9.888886 12.361824 6.193104 8.263609 6 7 8 9 10 6 N 0.000000 7 N 5.219737 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939159 13.027058 0.000000 10 C 3.209972 2.970124 4.411986 10.365821 0.000000 11 C 2.487135 4.469430 5.834299 10.043273 1.555770 12 C 3.581018 2.426866 3.601457 10.440361 1.547696 13 C 4.646240 3.295227 4.151512 11.791668 1.531796 14 C 2.990734 5.401145 6.896873 10.057716 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512210 4.080334 4.239042 12.903999 2.561977 17 C 5.450282 3.625336 4.532022 12.157366 2.550762 18 C 1.380407 6.091757 7.842418 6.862884 4.402048 19 C 6.838118 4.971758 4.699940 14.195385 3.854831 20 C 6.787465 4.593968 4.967219 13.508903 3.841881 21 C 6.092467 2.198801 1.321991 12.494335 3.526311 22 C 2.315317 6.488857 7.938743 7.763515 4.758422 23 C 7.360702 5.161068 5.025314 14.443277 4.321192 24 C 2.459639 6.863811 8.777032 5.388013 5.521769 25 C 6.526671 1.322102 1.355286 12.089988 4.072604 26 C 3.738954 8.063254 9.888759 4.831451 6.811538 27 C 2.839505 6.681161 8.776593 4.833390 5.579598 28 C 4.876652 8.952105 10.866439 3.508777 7.915597 29 C 4.223784 7.725835 9.861752 3.509797 6.879845 30 C 5.069494 8.800636 10.853527 2.596070 7.944422 31 C 6.473673 9.958442 12.036920 1.157859 9.274114 32 H 3.328334 4.935350 5.914350 10.939697 2.141181 33 H 3.021878 2.719780 4.205535 9.465259 2.158579 34 H 3.983170 3.302077 3.914870 11.045205 2.200462 35 H 2.745696 5.332775 7.092708 9.261799 2.808154 36 H 4.029905 5.488411 6.788950 11.017029 2.767011 37 H 3.216605 6.408051 7.849740 10.085594 3.494075 38 H 3.793330 2.056058 4.155117 9.725344 1.936520 39 H 5.212226 3.584636 4.916236 11.443650 2.722620 40 H 7.580831 5.773859 5.178977 15.045214 4.715652 41 H 7.524699 5.210712 5.614640 13.910559 4.717539 42 H 6.390499 3.226154 2.154151 13.049854 3.916047 43 H 3.357917 7.318845 8.664981 7.727043 5.768924 44 H 7.261551 2.101835 2.150317 12.339764 4.910942 45 H 4.091771 8.458373 10.125597 5.636078 7.098644 46 H 2.465308 5.913327 8.071647 5.653778 4.793330 47 H 5.842042 9.910690 11.762654 3.486958 8.898062 48 H 4.859228 7.871208 10.070666 3.488244 7.212944 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413637 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864487 5.826600 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797962 2.528503 3.431332 6.004335 5.389250 22 C 3.914220 4.497973 6.158662 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557756 7.015995 5.309527 3.584436 25 C 5.598199 3.472857 4.011140 6.515063 6.178058 26 C 6.158351 6.705456 8.313998 6.566658 4.720267 27 C 5.220260 5.804096 7.018270 5.359166 4.124492 28 C 7.352377 7.842401 9.418107 7.639646 5.970768 29 C 6.583367 7.084668 8.291884 6.625559 5.510187 30 C 7.534127 8.007015 9.407919 7.664499 6.299916 31 C 8.917968 9.344213 10.716225 8.976310 7.720203 32 H 1.095212 2.810896 2.639343 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761480 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658814 6.477105 41 H 5.600210 5.738211 3.423518 5.337440 6.997306 42 H 4.941259 2.861602 3.750801 6.231780 5.522241 43 H 4.949314 5.355848 7.154962 5.826333 3.494613 44 H 6.457983 4.455882 4.798666 7.242045 7.036864 45 H 6.334398 6.879526 8.581728 6.861474 4.839886 46 H 4.573004 5.191793 6.164985 4.615487 3.722029 47 H 8.290737 8.752519 10.406923 8.609140 6.866847 48 H 7.054396 7.520033 8.542408 6.965613 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190183 6.857570 4.126815 4.810245 22 C 6.645747 7.245278 1.368252 8.000831 8.518336 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744995 1.475048 9.253366 9.116282 25 C 4.530522 4.160757 7.376257 5.128559 4.793549 26 C 9.120740 9.105978 2.508359 10.482703 10.472965 27 C 8.091313 7.513282 2.483405 9.388930 8.886508 28 C 10.315659 10.099421 3.779041 11.669336 11.478151 29 C 9.414275 8.684329 3.762842 10.693719 10.045170 30 C 10.446909 9.911034 4.266838 11.764984 11.284590 31 C 11.800698 11.136591 5.705032 13.103478 12.499015 32 H 2.764790 3.838775 4.315548 3.982450 4.802752 33 H 4.122619 4.471435 3.646391 5.449180 5.723257 34 H 2.942622 4.212121 4.664342 4.231379 5.212357 35 H 4.562683 3.779966 4.065107 5.580953 4.942162 36 H 3.396569 2.952242 5.333821 4.171886 3.800954 37 H 4.583019 4.585398 4.292711 5.540187 5.537591 38 H 3.965333 2.860467 4.912198 5.016834 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330066 4.696275 7.080705 3.993452 5.207710 43 H 7.560500 8.280081 2.212982 8.906813 9.541342 44 H 5.405001 4.680729 8.118807 5.875288 5.197062 45 H 9.245220 9.498283 2.735606 10.610026 10.839687 46 H 7.320718 6.546656 2.670844 8.573791 7.909270 47 H 11.252723 11.133498 4.656008 12.615138 12.510774 48 H 9.752995 8.767701 4.633069 10.977099 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758943 8.821416 0.000000 24 C 7.918232 2.537393 9.766435 0.000000 25 C 2.090236 7.695704 5.221104 8.150193 0.000000 26 C 9.003329 3.025035 11.070238 1.401045 9.316707 27 C 8.078624 3.766076 9.710877 1.400617 7.961559 28 C 10.076479 4.406671 12.172459 2.421670 10.187063 29 C 9.257083 4.947785 10.945543 2.421382 8.959855 30 C 10.190568 5.204646 12.115777 2.791944 10.024424 31 C 11.451352 6.618714 13.392895 4.230154 11.141260 32 H 4.771643 4.231918 4.832358 5.696926 5.925476 33 H 3.247462 3.810815 6.103121 4.673982 3.887818 34 H 2.644019 4.430027 5.190935 5.953021 4.134143 35 H 6.319816 4.864813 5.706902 4.855058 6.508476 36 H 5.987926 5.799208 4.310921 6.371327 6.459727 37 H 6.876797 4.681374 5.933982 5.332519 7.535321 38 H 3.771934 5.618748 5.064298 5.613403 3.253629 39 H 4.686731 7.215971 3.373129 7.353766 4.248610 40 H 4.576613 8.516310 2.162656 9.981160 5.824618 41 H 5.648950 9.387087 2.140922 9.782584 5.311070 42 H 1.081176 6.848192 4.882659 8.255982 3.151150 43 H 7.545267 1.079838 9.791164 2.941994 8.480708 44 H 3.134362 8.546849 5.754873 8.764140 1.080414 45 H 9.151723 2.730048 11.315508 2.161486 9.687292 46 H 7.431249 4.028052 8.798809 2.145880 7.197900 47 H 10.952607 5.071799 13.167734 3.406368 11.125317 48 H 9.584144 5.889882 11.097361 3.406282 9.060946 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148987 8.075959 7.527903 8.390402 33 H 5.777823 4.945407 6.873905 6.188617 7.049740 34 H 6.985789 6.416530 8.216165 7.736890 8.546356 35 H 6.174897 4.652172 7.114094 5.834909 6.967776 36 H 7.647709 6.341372 8.703463 7.575793 8.671481 37 H 6.463146 5.534415 7.556041 6.774767 7.691200 38 H 6.953296 5.251509 7.813081 6.339540 7.545553 39 H 8.744632 6.943001 9.630140 8.022097 9.308765 40 H 11.152239 10.223582 12.387282 11.555196 12.571284 41 H 11.163648 9.422912 12.095392 10.502768 11.794635 42 H 9.271261 8.578457 10.424439 9.811933 10.669326 43 H 2.918953 4.303490 4.249724 5.302160 5.278858 44 H 9.937144 8.431428 10.706446 9.320329 10.423658 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374550 3.334601 0.000000 34 H 9.924515 2.566977 1.782948 0.000000 35 H 8.216351 3.061723 4.256662 4.694777 0.000000 36 H 9.955438 2.505353 4.743358 4.526530 1.777876 37 H 9.003796 2.489528 4.906078 4.832812 1.774882 38 H 8.724924 4.038435 2.560076 3.504351 3.444073 39 H 10.465611 4.291176 4.512845 4.671383 3.443193 40 H 13.936267 4.519377 6.127593 4.697638 6.468636 41 H 12.945121 5.776039 6.578453 6.220290 5.492449 42 H 11.977034 4.679786 3.639202 2.536350 6.705826 43 H 6.621326 5.168725 4.626619 5.191912 5.927371 44 H 11.452019 6.865457 4.777050 5.185850 7.122935 45 H 4.587883 6.828342 5.988001 6.993140 6.630814 46 H 4.602632 5.585724 4.437748 5.914325 3.810930 47 H 2.673017 8.952839 7.771415 9.058212 8.129109 48 H 2.673021 8.063401 6.671938 8.275792 6.063554 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797241 0.000000 39 H 3.077625 4.621775 2.399862 0.000000 40 H 4.995298 6.212455 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735081 2.503623 4.296627 42 H 6.210647 6.993533 4.582498 5.349881 4.205972 43 H 6.844192 5.659192 6.596711 8.270920 9.355824 44 H 7.145236 8.296225 3.771421 4.611078 6.599776 45 H 7.949052 6.662854 7.476473 9.249029 11.191681 46 H 5.522631 4.943079 4.327254 5.919791 9.460120 47 H 9.684763 8.462143 8.848597 10.690275 13.295990 48 H 7.829866 7.198137 6.429673 8.000172 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132293 0.000000 43 H 10.429063 7.498147 0.000000 44 H 5.515667 4.167306 9.335121 0.000000 45 H 11.601648 9.297546 2.271408 10.387023 0.000000 46 H 8.400223 7.998551 4.771080 7.636485 4.294261 47 H 13.148882 11.253794 4.707467 11.655020 2.462723 48 H 10.447391 10.229942 6.321826 9.306519 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463419416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 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 0.000000449 -0.000003135 -0.000001864 2 9 0.000000265 -0.000002414 -0.000000595 3 9 -0.000000093 0.000001236 -0.000000302 4 8 -0.000000173 0.000001420 0.000000580 5 7 -0.000000100 -0.000001121 0.000002827 6 7 0.000000047 -0.000000210 -0.000001345 7 7 -0.000000193 0.000000298 0.000003739 8 7 -0.000000265 -0.000001356 0.000004727 9 7 -0.000000278 0.000002711 0.000000107 10 6 -0.000000037 0.000000041 0.000000029 11 6 0.000000168 -0.000000460 -0.000001659 12 6 0.000000050 -0.000001377 0.000001268 13 6 -0.000000016 0.000000335 -0.000000018 14 6 0.000000088 0.000001034 -0.000002814 15 6 0.000000194 -0.000001041 -0.000001597 16 6 0.000000109 -0.000000871 -0.000000398 17 6 -0.000000168 0.000001907 0.000000234 18 6 0.000000175 -0.000001125 -0.000001297 19 6 0.000000109 -0.000000629 -0.000000436 20 6 -0.000000208 0.000002226 0.000000111 21 6 -0.000000045 -0.000001961 0.000003433 22 6 0.000000328 -0.000002728 -0.000001547 23 6 -0.000000099 0.000000943 -0.000000205 24 6 0.000000121 -0.000000303 -0.000001012 25 6 -0.000000273 0.000000115 0.000004807 26 6 0.000000208 -0.000001125 -0.000001270 27 6 -0.000000075 0.000001343 -0.000000503 28 6 0.000000102 -0.000000345 -0.000001031 29 6 -0.000000145 0.000002121 -0.000000190 30 6 -0.000000096 0.000001265 -0.000000434 31 6 -0.000000198 0.000002094 -0.000000114 32 1 0.000000266 -0.000001414 -0.000002099 33 1 0.000000043 -0.000001411 0.000001537 34 1 0.000000186 -0.000002557 0.000000802 35 1 -0.000000042 0.000001987 -0.000002379 36 1 0.000000043 0.000001480 -0.000002903 37 1 0.000000190 0.000000663 -0.000004033 38 1 -0.000000251 0.000001526 0.000001729 39 1 -0.000000302 0.000002889 0.000000448 40 1 0.000000190 -0.000001615 -0.000000718 41 1 -0.000000340 0.000003439 0.000000294 42 1 0.000000105 -0.000003129 0.000002912 43 1 0.000000443 -0.000003714 -0.000001620 44 1 -0.000000461 0.000001028 0.000005753 45 1 0.000000325 -0.000002373 -0.000001709 46 1 -0.000000177 0.000001951 -0.000000304 47 1 0.000000155 -0.000000987 -0.000001183 48 1 -0.000000326 0.000003354 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005753 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000051 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 58 DE= -3.64D-11 DEPred=-6.26D-12 R= 5.81D+00 Trust test= 5.81D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00261 0.00320 0.00470 0.00571 Eigenvalues --- 0.00899 0.00943 0.01277 0.01427 0.01504 Eigenvalues --- 0.01597 0.01842 0.01950 0.02087 0.02102 Eigenvalues --- 0.02146 0.02154 0.02182 0.02187 0.02192 Eigenvalues --- 0.02203 0.02209 0.02213 0.02220 0.02237 Eigenvalues --- 0.02260 0.02273 0.02281 0.02314 0.02487 Eigenvalues --- 0.02505 0.02622 0.02734 0.02805 0.04016 Eigenvalues --- 0.04884 0.05116 0.05175 0.05514 0.05645 Eigenvalues --- 0.05648 0.05735 0.05984 0.06662 0.07061 Eigenvalues --- 0.07686 0.08273 0.08385 0.09264 0.12562 Eigenvalues --- 0.14403 0.14939 0.15817 0.15937 0.15985 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16016 0.16081 0.16186 0.16331 0.17074 Eigenvalues --- 0.17656 0.19449 0.20573 0.21338 0.22058 Eigenvalues --- 0.22460 0.22745 0.23402 0.23939 0.24024 Eigenvalues --- 0.24353 0.24488 0.24905 0.24941 0.25022 Eigenvalues --- 0.25303 0.25622 0.25973 0.26963 0.27688 Eigenvalues --- 0.28264 0.29207 0.29531 0.30779 0.31553 Eigenvalues --- 0.32659 0.32988 0.33964 0.34074 0.34462 Eigenvalues --- 0.34561 0.34575 0.34696 0.34979 0.35180 Eigenvalues --- 0.35429 0.35475 0.35503 0.35547 0.35629 Eigenvalues --- 0.35671 0.35727 0.35926 0.36084 0.36296 Eigenvalues --- 0.37096 0.39773 0.40631 0.42352 0.42466 Eigenvalues --- 0.42996 0.43253 0.44508 0.45956 0.46312 Eigenvalues --- 0.46720 0.46796 0.47344 0.47504 0.47645 Eigenvalues --- 0.48042 0.48921 0.49859 0.50564 0.52637 Eigenvalues --- 0.53116 0.53260 0.54709 0.56944 0.60952 Eigenvalues --- 0.63690 0.65976 1.29249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.66623958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52779 0.47221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95434 0.00000 0.00000 -0.00000 0.00000 -2.95434 D90 0.18743 0.00000 0.00000 -0.00000 0.00000 0.18743 D91 0.19613 0.00000 0.00000 -0.00000 -0.00000 0.19613 D92 -2.94529 0.00000 0.00000 -0.00000 -0.00000 -2.94529 D93 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 0.00000 0.00000 -0.01122 D113 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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 0.000010 0.000004 NO Predicted change in Energy=-7.429379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560121 2.612006 2 9 0 -3.552217 -0.911051 1.745655 3 9 0 -6.943065 -0.983049 -1.477828 4 8 0 -0.785008 0.298152 -1.230215 5 7 0 -2.193000 2.003643 0.779034 6 7 0 1.566535 -1.041450 0.239808 7 7 0 -1.985884 2.739955 -0.332013 8 7 0 -3.815971 3.469098 0.763783 9 7 0 8.688786 0.796544 -1.724877 10 6 0 -1.505402 -0.183535 -0.122283 11 6 0 -0.868992 -1.543421 0.285287 12 6 0 -1.379025 0.831675 1.039070 13 6 0 -2.976899 -0.398781 -0.489387 14 6 0 -0.780937 -2.493022 -0.912059 15 6 0 0.495682 -1.356653 0.897392 16 6 0 -3.934029 -0.757222 0.457702 17 6 0 -3.423574 -0.245641 -1.802505 18 6 0 2.664850 -0.936494 1.069394 19 6 0 -5.270647 -0.959337 0.161948 20 6 0 -4.756591 -0.439904 -2.153069 21 6 0 -3.293503 2.441119 1.410271 22 6 0 2.410089 -1.179592 2.391557 23 6 0 -5.655591 -0.793381 -1.159935 24 6 0 3.969126 -0.574430 0.483273 25 6 0 -2.982727 3.607691 -0.296074 26 6 0 5.153932 -0.668034 1.225163 27 6 0 4.027204 -0.127097 -0.842716 28 6 0 6.370080 -0.314301 0.662830 29 6 0 5.239221 0.227616 -1.415851 30 6 0 6.414223 0.135983 -0.662051 31 6 0 7.674204 0.501925 -1.251104 32 1 0 -1.523717 -1.975472 1.049589 33 1 0 -0.333134 1.138598 1.117561 34 1 0 -1.706405 0.406850 1.987949 35 1 0 -0.117199 -2.072647 -1.668206 36 1 0 -1.769023 -2.648651 -1.351128 37 1 0 -0.384571 -3.459303 -0.593075 38 1 0 -1.019291 1.235627 -1.346939 39 1 0 -2.698128 0.024369 -2.560898 40 1 0 -5.980149 -1.232982 0.932550 41 1 0 -5.100860 -0.322003 -3.173296 42 1 0 -3.660572 1.989014 2.321206 43 1 0 3.088550 -1.148501 3.231065 44 1 0 -3.105069 4.364417 -1.057449 45 1 0 5.132284 -1.031735 2.246780 46 1 0 3.108910 -0.059977 -1.414138 47 1 0 7.285554 -0.389813 1.238630 48 1 0 5.282096 0.576139 -2.441630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733005 4.679090 0.000000 4 O 4.536139 4.239743 6.294796 0.000000 5 N 4.972928 3.358164 6.047882 2.988014 0.000000 6 N 2.561387 5.337247 8.681416 3.079814 4.868004 7 N 5.886504 4.483297 6.304545 2.865532 1.348880 8 N 7.040621 4.496593 5.884314 4.818472 2.186739 9 N 9.346853 12.837547 15.734763 9.499782 11.231203 10 C 3.803252 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568439 2.873868 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954436 4.152839 6.369611 2.809250 5.007366 15 C 1.745486 4.159759 7.817686 2.984167 4.305184 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216641 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253790 9.939947 4.325976 5.685720 19 C 6.529121 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597842 21 C 5.815133 3.378825 5.778005 4.225758 1.341996 22 C 1.715946 6.003199 10.123846 5.050704 5.824229 23 C 7.474333 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633972 11.094540 5.128278 6.686235 25 C 7.007662 4.991193 6.177031 4.081133 2.086264 26 C 4.701166 8.725078 12.399304 6.498723 7.830345 27 C 4.971841 8.047476 11.021925 4.846481 6.772080 28 C 6.076209 9.999029 13.500721 7.426574 8.872018 29 C 6.289650 9.411751 12.242453 6.027501 7.950453 30 C 6.757453 10.306466 13.428882 7.223436 8.924638 31 C 8.191467 11.705110 14.694255 8.461692 10.185202 32 H 2.791069 2.394225 6.061525 3.303417 4.044070 33 H 3.269982 3.867565 7.411385 2.534284 2.078943 34 H 3.209283 2.280919 6.431643 3.349234 2.061067 35 H 4.397437 4.980271 6.914906 2.501697 5.187877 36 H 4.821218 3.973551 5.437003 3.109108 5.134315 37 H 3.894868 4.690120 7.066008 3.832070 5.915816 38 H 5.159941 4.537409 6.326986 0.973331 2.546999 39 H 6.416320 4.488973 4.495267 2.346423 3.915077 40 H 6.945651 2.580627 2.607603 5.831931 4.984156 41 H 8.321793 5.190506 2.589462 4.773545 5.430027 42 H 5.669824 2.958611 5.834430 4.872421 2.128915 43 H 2.452485 6.809009 11.083066 6.082785 6.621423 44 H 7.964786 5.990651 6.595629 4.684767 3.126946 45 H 4.427669 8.699784 12.636816 6.990882 8.063968 46 H 4.900803 7.421538 10.094470 3.914675 6.097441 47 H 6.778661 10.862138 14.497748 8.467731 9.786871 48 H 7.115446 9.888892 12.361818 6.193105 8.263626 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613452 10.939173 13.027084 0.000000 10 C 3.209973 2.970125 4.411980 10.365825 0.000000 11 C 2.487135 4.469431 5.834294 10.043273 1.555770 12 C 3.581025 2.426866 3.601457 10.440376 1.547696 13 C 4.646240 3.295230 4.151502 11.791669 1.531796 14 C 2.990733 5.401148 6.896866 10.057711 2.546041 15 C 1.295568 4.944876 6.472718 8.867891 2.533827 16 C 5.512211 4.080339 4.239034 12.904003 2.561977 17 C 5.450280 3.625338 4.532008 12.157362 2.550762 18 C 1.380407 6.091760 7.842428 6.862884 4.402050 19 C 6.838119 4.971763 4.699929 14.195387 3.854831 20 C 6.787463 4.593970 4.967202 13.508898 3.841881 21 C 6.092474 2.198801 1.321991 12.494360 3.526306 22 C 2.315317 6.488857 7.938753 7.763516 4.758423 23 C 7.360701 5.161072 5.025298 14.443274 4.321192 24 C 2.459639 6.863817 8.777046 5.388013 5.521771 25 C 6.526674 1.322102 1.355286 12.090006 4.072602 26 C 3.738954 8.063260 9.888776 4.831451 6.811540 27 C 2.839505 6.681170 8.776608 4.833390 5.579601 28 C 4.876652 8.952113 10.866459 3.508777 7.915600 29 C 4.223784 7.725846 9.861770 3.509797 6.879848 30 C 5.069494 8.800647 10.853549 2.596070 7.944426 31 C 6.473673 9.958454 12.036944 1.157859 9.274118 32 H 3.328333 4.935350 5.914344 10.939696 2.141181 33 H 3.021887 2.719778 4.205537 9.465278 2.158579 34 H 3.983178 3.302077 3.914871 11.045222 2.200462 35 H 2.745695 5.332779 7.092702 9.261794 2.808154 36 H 4.029904 5.488415 6.788940 11.017024 2.767012 37 H 3.216602 6.408053 7.849733 10.085585 3.494075 38 H 3.793329 2.056059 4.155113 9.725348 1.936520 39 H 5.212223 3.584637 4.916222 11.443644 2.722620 40 H 7.580833 5.773864 5.178968 15.045217 4.715652 41 H 7.524696 5.210715 5.614622 13.910550 4.717539 42 H 6.390508 3.226154 2.154151 13.049882 3.916040 43 H 3.357917 7.318845 8.664994 7.727044 5.768925 44 H 7.261553 2.101835 2.150317 12.339781 4.910941 45 H 4.091772 8.458376 10.125613 5.636078 7.098646 46 H 2.465308 5.913336 8.071660 5.653778 4.793333 47 H 5.842042 9.910698 11.762676 3.486958 8.898064 48 H 4.859228 7.871221 10.070686 3.488244 7.212948 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851134 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670317 4.413645 5.877777 4.268768 2.216169 19 C 4.441951 4.372847 2.449436 4.864482 5.826602 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797958 2.528503 3.431322 6.004328 5.389252 22 C 3.914220 4.497978 6.158665 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168411 6.510609 24 C 4.938171 5.557766 7.015995 5.309524 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158351 6.705467 8.314000 6.566655 4.720267 27 C 5.220259 5.804109 7.018271 5.359163 4.124492 28 C 7.352377 7.842413 9.418108 7.639642 5.970768 29 C 6.583367 7.084681 8.291884 6.625555 5.510187 30 C 7.534127 8.007029 9.407920 7.664495 6.299916 31 C 8.917968 9.344228 10.716226 8.976306 7.720202 32 H 1.095212 2.810894 2.639345 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638501 34 H 2.721006 1.089966 2.898343 4.204259 3.024639 35 H 2.159029 4.166129 3.517005 1.090422 2.733232 36 H 2.170126 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446553 2.690524 3.761483 3.748610 39 H 3.728870 3.918104 2.132587 3.568129 4.905854 40 H 5.161322 5.044254 3.425975 5.658807 6.477107 41 H 5.600211 5.738210 3.423518 5.337439 6.997305 42 H 4.941253 2.861602 3.750788 6.231770 5.522245 43 H 4.949314 5.355854 7.154964 5.826332 3.494613 44 H 6.457981 4.455882 4.798664 7.242043 7.036863 45 H 6.334398 6.879535 8.581730 6.861472 4.839886 46 H 4.573003 5.191805 6.164984 4.615484 3.722029 47 H 8.290736 8.752531 10.406925 8.609136 6.866847 48 H 7.054396 7.520047 8.542408 6.965608 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398095 4.190170 6.857582 4.126804 4.810230 22 C 6.645752 7.245278 1.368252 8.000836 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744992 1.475048 9.253368 9.116279 25 C 4.530521 4.160751 7.376262 5.128558 4.793543 26 C 9.120744 9.105976 2.508359 10.482706 10.472963 27 C 8.091315 7.513278 2.483405 9.388930 8.886503 28 C 10.315663 10.099418 3.779041 11.669339 11.478148 29 C 9.414277 8.684325 3.762842 10.693720 10.045165 30 C 10.446912 9.911030 4.266838 11.764985 11.284585 31 C 11.800701 11.136588 5.705032 13.103480 12.499010 32 H 2.764791 3.838778 4.315548 3.982452 4.802757 33 H 4.122620 4.471434 3.646400 5.449180 5.723257 34 H 2.942623 4.212120 4.664352 4.231379 5.212356 35 H 4.562676 3.779961 4.065106 5.580945 4.942156 36 H 3.396560 2.952244 5.333820 4.171877 3.800953 37 H 4.583014 4.585399 4.292708 5.540183 5.537590 38 H 3.965334 2.860467 4.912196 5.016836 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330051 4.696259 7.080720 3.993434 5.207691 43 H 7.560506 8.280081 2.212982 8.906820 9.541344 44 H 5.405002 4.680725 8.118810 5.875289 5.197057 45 H 9.245225 9.498282 2.735606 10.610030 10.839686 46 H 7.320719 6.546652 2.670843 8.573790 7.909265 47 H 11.252728 11.133495 4.656008 12.615141 12.510771 48 H 9.752996 8.767696 4.633069 10.977099 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758930 8.821420 0.000000 24 C 7.918248 2.537394 9.766435 0.000000 25 C 2.090236 7.695707 5.221101 8.150202 0.000000 26 C 9.003347 3.025035 11.070239 1.401045 9.316717 27 C 8.078641 3.766076 9.710875 1.400617 7.961570 28 C 10.076500 4.406671 12.172458 2.421670 10.187076 29 C 9.257102 4.947785 10.945540 2.421382 8.959869 30 C 10.190589 5.204647 12.115775 2.791944 10.024438 31 C 11.451375 6.618715 13.392892 4.230154 11.141277 32 H 4.771637 4.231918 4.832362 5.696925 5.925474 33 H 3.247465 3.810819 6.103121 4.673995 3.887818 34 H 2.644020 4.430036 5.190934 5.953034 4.134143 35 H 6.319811 4.864813 5.706895 4.855056 6.508474 36 H 5.987916 5.799207 4.310916 6.371325 6.459725 37 H 6.876791 4.681371 5.933979 5.332514 7.535319 38 H 3.771931 5.618744 5.064299 5.613403 3.253627 39 H 4.686719 7.215969 3.373129 7.353762 4.248602 40 H 4.576604 8.516317 2.162656 9.981164 5.824618 41 H 5.648935 9.387087 2.140922 9.782580 5.311063 42 H 1.081176 6.848208 4.882640 8.256001 3.151150 43 H 7.545281 1.079838 9.791169 2.941995 8.480712 44 H 3.134362 8.546850 5.754871 8.764147 1.080414 45 H 9.151740 2.730049 11.315510 2.161486 9.687300 46 H 7.431263 4.028052 8.798805 2.145880 7.197910 47 H 10.952629 5.071800 13.167734 3.406368 11.125330 48 H 9.584164 5.889882 11.097357 3.406282 9.060962 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148987 8.075958 7.527903 8.390402 33 H 5.777836 4.945424 6.873919 6.188635 7.049757 34 H 6.985803 6.416544 8.216180 7.736905 8.546371 35 H 6.174896 4.652169 7.114091 5.834906 6.967773 36 H 7.647707 6.341370 8.703460 7.575789 8.671478 37 H 6.463141 5.534409 7.556034 6.774760 7.691192 38 H 6.953295 5.251511 7.813082 6.339543 7.545556 39 H 8.744628 6.942995 9.630135 8.022091 9.308760 40 H 11.152244 10.223584 12.387287 11.555198 12.571288 41 H 11.163644 9.422906 12.095387 10.502760 11.794627 42 H 9.271284 8.578475 10.424464 9.811954 10.669351 43 H 2.918954 4.303490 4.249725 5.302161 5.278859 44 H 9.937151 8.431437 10.706456 9.320341 10.423670 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374568 3.334598 0.000000 34 H 9.924532 2.566974 1.782948 0.000000 35 H 8.216347 3.061723 4.256667 4.694779 0.000000 36 H 9.955434 2.505353 4.743360 4.526527 1.777876 37 H 9.003788 2.489529 4.906080 4.832812 1.774882 38 H 8.724928 4.038435 2.560076 3.504351 3.444076 39 H 10.465605 4.291180 4.512844 4.671382 3.443192 40 H 13.936270 4.519378 6.127594 4.697638 6.468629 41 H 12.945113 5.776044 6.578452 6.220289 5.492443 42 H 11.977061 4.679777 3.639206 2.536351 6.705818 43 H 6.621327 5.168725 4.626623 5.191921 5.927370 44 H 11.452034 6.865456 4.777049 5.185850 7.122933 45 H 4.587883 6.828341 5.988010 6.993153 6.630813 46 H 4.602632 5.585723 4.437764 5.914337 3.810927 47 H 2.673017 8.952838 7.771429 9.058227 8.129107 48 H 2.673021 8.063400 6.671957 8.275807 6.063550 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955975 4.797243 0.000000 39 H 3.077632 4.621778 2.399862 0.000000 40 H 4.995287 6.212449 5.991679 4.955479 0.000000 41 H 4.453620 6.224433 4.735082 2.503623 4.296627 42 H 6.210632 6.993524 4.582494 5.349867 4.205956 43 H 6.844192 5.659189 6.596707 8.270919 9.355833 44 H 7.145236 8.296224 3.771419 4.611071 6.599777 45 H 7.949050 6.662849 7.476471 9.249025 11.191687 46 H 5.522629 4.943073 4.327257 5.919786 9.460121 47 H 9.684759 8.462136 8.848597 10.690270 13.295996 48 H 7.829862 7.198129 6.429677 8.000166 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132274 0.000000 43 H 10.429064 7.498166 0.000000 44 H 5.515661 4.167306 9.335124 0.000000 45 H 11.601646 9.297569 2.271409 10.387029 0.000000 46 H 8.400216 7.998566 4.771081 7.636493 4.294261 47 H 13.148877 11.253821 4.707467 11.655030 2.462723 48 H 10.447381 10.229963 6.321827 9.306532 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462738838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2285 1737. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000003201 -0.000001825 2 9 0.000000260 -0.000002403 -0.000000569 3 9 -0.000000100 0.000001243 -0.000000292 4 8 -0.000000177 0.000001392 0.000000557 5 7 -0.000000089 -0.000001189 0.000002762 6 7 0.000000098 -0.000000235 -0.000001290 7 7 -0.000000283 0.000000186 0.000003608 8 7 -0.000000047 -0.000001111 0.000004851 9 7 -0.000000270 0.000002767 0.000000132 10 6 0.000000031 -0.000000014 0.000000098 11 6 0.000000117 -0.000000419 -0.000001660 12 6 0.000000049 -0.000001402 0.000001289 13 6 -0.000000050 0.000000349 -0.000000034 14 6 0.000000078 0.000001030 -0.000002822 15 6 0.000000256 -0.000001019 -0.000001639 16 6 0.000000108 -0.000000880 -0.000000350 17 6 -0.000000211 0.000001890 0.000000166 18 6 0.000000159 -0.000001145 -0.000001356 19 6 0.000000045 -0.000000609 -0.000000497 20 6 -0.000000200 0.000002226 0.000000119 21 6 -0.000000023 -0.000001970 0.000003460 22 6 0.000000374 -0.000002696 -0.000001571 23 6 -0.000000052 0.000000957 -0.000000186 24 6 0.000000098 -0.000000308 -0.000001027 25 6 -0.000000416 0.000000054 0.000004774 26 6 0.000000167 -0.000001125 -0.000001275 27 6 -0.000000111 0.000001301 -0.000000484 28 6 0.000000084 -0.000000362 -0.000000910 29 6 -0.000000250 0.000002107 -0.000000209 30 6 -0.000000108 0.000001277 -0.000000414 31 6 -0.000000096 0.000002083 -0.000000197 32 1 0.000000260 -0.000001420 -0.000002118 33 1 0.000000022 -0.000001385 0.000001540 34 1 0.000000183 -0.000002567 0.000000798 35 1 -0.000000025 0.000001996 -0.000002386 36 1 0.000000053 0.000001485 -0.000002887 37 1 0.000000198 0.000000675 -0.000004042 38 1 -0.000000246 0.000001547 0.000001728 39 1 -0.000000285 0.000002861 0.000000452 40 1 0.000000203 -0.000001604 -0.000000695 41 1 -0.000000334 0.000003432 0.000000297 42 1 0.000000109 -0.000003102 0.000002950 43 1 0.000000443 -0.000003684 -0.000001623 44 1 -0.000000464 0.000001020 0.000005763 45 1 0.000000334 -0.000002358 -0.000001724 46 1 -0.000000145 0.000001935 -0.000000302 47 1 0.000000182 -0.000000965 -0.000001171 48 1 -0.000000318 0.000003364 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005763 RMS 0.000001582 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 0.000000051 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 59 DE= 2.09D-11 DEPred=-7.43D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00271 0.00379 0.00506 0.00577 Eigenvalues --- 0.00905 0.00938 0.01281 0.01422 0.01505 Eigenvalues --- 0.01599 0.01846 0.01955 0.02089 0.02102 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02192 Eigenvalues --- 0.02203 0.02209 0.02213 0.02220 0.02237 Eigenvalues --- 0.02260 0.02273 0.02281 0.02317 0.02491 Eigenvalues --- 0.02505 0.02625 0.02744 0.02814 0.04016 Eigenvalues --- 0.04867 0.05077 0.05186 0.05491 0.05642 Eigenvalues --- 0.05650 0.05733 0.05957 0.06687 0.07073 Eigenvalues --- 0.07666 0.08275 0.08386 0.09263 0.12562 Eigenvalues --- 0.14413 0.14902 0.15837 0.15938 0.15985 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16016 0.16080 0.16187 0.16328 0.17081 Eigenvalues --- 0.17646 0.19424 0.20571 0.21308 0.22056 Eigenvalues --- 0.22468 0.22752 0.23409 0.23944 0.24038 Eigenvalues --- 0.24359 0.24473 0.24908 0.24956 0.25028 Eigenvalues --- 0.25319 0.25613 0.25975 0.26963 0.27685 Eigenvalues --- 0.28248 0.29225 0.29529 0.30743 0.31544 Eigenvalues --- 0.32664 0.33146 0.33924 0.34087 0.34463 Eigenvalues --- 0.34558 0.34574 0.34685 0.34979 0.35179 Eigenvalues --- 0.35432 0.35476 0.35503 0.35549 0.35629 Eigenvalues --- 0.35667 0.35726 0.35924 0.36084 0.36291 Eigenvalues --- 0.37112 0.39784 0.40646 0.42355 0.42468 Eigenvalues --- 0.42985 0.43226 0.44532 0.45957 0.46304 Eigenvalues --- 0.46722 0.46793 0.47348 0.47507 0.47647 Eigenvalues --- 0.48047 0.48980 0.49850 0.50539 0.52654 Eigenvalues --- 0.53143 0.53262 0.54728 0.56940 0.60933 Eigenvalues --- 0.63923 0.65993 1.29272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.62864289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22037967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000030 0.000004 NO Predicted change in Energy=-1.947032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751445 -1.560147 2.611997 2 9 0 -3.552206 -0.911029 1.745665 3 9 0 -6.943082 -0.983040 -1.477789 4 8 0 -0.785015 0.298126 -1.230241 5 7 0 -2.192977 2.003641 0.779010 6 7 0 1.566531 -1.041462 0.239802 7 7 0 -1.985877 2.739937 -0.332051 8 7 0 -3.815921 3.469126 0.763786 9 7 0 8.688776 0.796601 -1.724841 10 6 0 -1.505402 -0.183549 -0.122298 11 6 0 -0.868997 -1.543436 0.285275 12 6 0 -1.379007 0.831669 1.039045 13 6 0 -2.976904 -0.398788 -0.489388 14 6 0 -0.780942 -2.493037 -0.912071 15 6 0 0.495677 -1.356670 0.897382 16 6 0 -3.934028 -0.757211 0.457713 17 6 0 -3.423588 -0.245660 -1.802504 18 6 0 2.664842 -0.936507 1.069392 19 6 0 -5.270650 -0.959321 0.161973 20 6 0 -4.756610 -0.439918 -2.153055 21 6 0 -3.293455 2.441145 1.410271 22 6 0 2.410080 -1.179611 2.391553 23 6 0 -5.655603 -0.793377 -1.159909 24 6 0 3.969119 -0.574432 0.483277 25 6 0 -2.982705 3.607691 -0.296096 26 6 0 5.153925 -0.668056 1.225164 27 6 0 4.027195 -0.127066 -0.842701 28 6 0 6.370073 -0.314309 0.662838 29 6 0 5.239212 0.227661 -1.415828 30 6 0 6.414214 0.136010 -0.662031 31 6 0 7.674195 0.501968 -1.251075 32 1 0 -1.523724 -1.975484 1.049576 33 1 0 -0.333113 1.138586 1.117525 34 1 0 -1.706381 0.406853 1.987931 35 1 0 -0.117199 -2.072666 -1.668214 36 1 0 -1.769027 -2.648662 -1.351143 37 1 0 -0.384583 -3.459320 -0.593085 38 1 0 -1.019295 1.235601 -1.346971 39 1 0 -2.698146 0.024335 -2.560906 40 1 0 -5.980147 -1.232952 0.932584 41 1 0 -5.100886 -0.322027 -3.173280 42 1 0 -3.660509 1.989057 2.321222 43 1 0 3.088538 -1.148518 3.231063 44 1 0 -3.105053 4.364409 -1.057477 45 1 0 5.132277 -1.031784 2.246771 46 1 0 3.108901 -0.059932 -1.414121 47 1 0 7.285548 -0.389836 1.238636 48 1 0 5.282086 0.576211 -2.441598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437713 0.000000 3 F 8.732991 4.679090 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972931 3.358159 6.047884 2.988014 0.000000 6 N 2.561388 5.337237 8.681419 3.079819 4.867987 7 N 5.886516 4.483285 6.304534 2.865529 1.348880 8 N 7.040618 4.496598 5.884350 4.818483 2.186739 9 N 9.346852 12.837525 15.734775 9.499780 11.231151 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349563 2.386460 3.818174 12 C 3.568443 2.873865 6.370757 2.405651 1.450408 13 C 4.986775 2.364069 4.129026 2.416388 2.827551 14 C 3.954434 4.152856 6.369623 2.809242 5.007366 15 C 1.745486 4.159752 7.817683 2.984175 4.305179 16 C 5.219128 1.352134 3.584909 3.725481 3.279756 17 C 6.216638 3.612307 3.610541 2.754135 3.638403 18 C 2.535675 6.253774 9.939945 4.325984 5.685701 19 C 6.529107 2.337405 2.342309 4.862135 4.316474 20 C 7.368805 4.107621 2.351941 4.143653 4.597848 21 C 5.815126 3.378833 5.778037 4.225767 1.341996 22 C 1.715946 6.003179 10.123837 5.050715 5.824218 23 C 7.474321 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633954 11.094542 5.128283 6.686205 25 C 7.007668 4.991187 6.177037 4.081138 2.086264 26 C 4.701166 8.725060 12.399304 6.498732 7.830325 27 C 4.971841 8.047457 11.021933 4.846477 6.772031 28 C 6.076208 9.999010 13.500725 7.426581 8.871990 29 C 6.289649 9.411731 12.242464 6.027497 7.950399 30 C 6.757452 10.306446 13.428890 7.223437 8.924594 31 C 8.191466 11.705089 14.694265 8.461691 10.185153 32 H 2.791067 2.394231 6.061515 3.303417 4.044076 33 H 3.269996 3.867563 7.411386 2.534283 2.078943 34 H 3.209276 2.280916 6.431645 3.349234 2.061067 35 H 4.397434 4.980286 6.914928 2.501690 5.187875 36 H 4.821216 3.973577 5.437019 3.109092 5.134317 37 H 3.894864 4.690136 7.066015 3.832064 5.915816 38 H 5.159956 4.537406 6.326985 0.973331 2.547000 39 H 6.416321 4.488972 4.495267 2.346423 3.915084 40 H 6.945633 2.580626 2.607604 5.831931 4.984153 41 H 8.321788 5.190506 2.589462 4.773546 5.430034 42 H 5.669809 2.958631 5.834478 4.872433 2.128915 43 H 2.452486 6.808986 11.083053 6.082797 6.621410 44 H 7.964796 5.990643 6.595630 4.684772 3.126946 45 H 4.427669 8.699767 12.636812 6.990895 8.063962 46 H 4.900803 7.421520 10.094481 3.914664 6.097382 47 H 6.778661 10.862119 14.497750 8.467740 9.786849 48 H 7.115445 9.888871 12.361833 6.193095 8.263561 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613454 10.939133 13.027014 0.000000 10 C 3.209969 2.970121 4.411992 10.365814 0.000000 11 C 2.487135 4.469428 5.834304 10.043275 1.555770 12 C 3.581006 2.426867 3.601457 10.440333 1.547696 13 C 4.646240 3.295222 4.151524 11.791666 1.531797 14 C 2.990737 5.401140 6.896882 10.057727 2.546040 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512207 4.080327 4.239052 12.903994 2.561977 17 C 5.450285 3.625333 4.532042 12.157373 2.550763 18 C 1.380407 6.091754 7.842403 6.862884 4.402046 19 C 6.838117 4.971751 4.699953 14.195383 3.854831 20 C 6.787468 4.593963 4.967241 13.508914 3.841881 21 C 6.092455 2.198801 1.321991 12.494291 3.526318 22 C 2.315317 6.488860 7.938732 7.763514 4.758422 23 C 7.360704 5.161061 5.025333 14.443282 4.321192 24 C 2.459640 6.863801 8.777009 5.388013 5.521765 25 C 6.526665 1.322102 1.355286 12.089954 4.072607 26 C 3.738953 8.063256 9.888745 4.831451 6.811537 27 C 2.839508 6.681131 8.776552 4.833391 5.579588 28 C 4.876651 8.952101 10.866418 3.508777 7.915595 29 C 4.223786 7.725801 9.861706 3.509797 6.879835 30 C 5.069495 8.800616 10.853492 2.596070 7.944416 31 C 6.473674 9.958418 12.036879 1.157859 9.274108 32 H 3.328334 4.935350 5.914358 10.939699 2.141182 33 H 3.021863 2.719783 4.205532 9.465225 2.158579 34 H 3.983155 3.302077 3.914870 11.045174 2.200462 35 H 2.745697 5.332770 7.092717 9.261808 2.808154 36 H 4.029906 5.488403 6.788964 11.017038 2.767009 37 H 3.216611 6.408047 7.849748 10.085613 3.494074 38 H 3.793331 2.056056 4.155123 9.725335 1.936520 39 H 5.212231 3.584636 4.916257 11.443662 2.722620 40 H 7.580829 5.773850 5.178987 15.045209 4.715652 41 H 7.524704 5.210709 5.614665 13.910575 4.717539 42 H 6.390485 3.226154 2.154150 13.049805 3.916055 43 H 3.357917 7.318849 8.664967 7.727039 5.768924 44 H 7.261548 2.101835 2.150317 12.339734 4.910944 45 H 4.091768 8.458388 10.125596 5.636078 7.098646 46 H 2.465313 5.913282 8.071597 5.653778 4.793316 47 H 5.842041 9.910694 11.762639 3.486958 8.898061 48 H 4.859231 7.871161 10.070609 3.488244 7.212932 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063787 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851149 4.491652 17 C 3.545276 3.662698 1.395439 3.581502 4.887164 18 C 3.670316 4.413625 5.877775 4.268771 2.216169 19 C 4.441953 4.372846 2.449436 4.864498 5.826597 20 C 4.719823 4.818157 2.436562 4.643412 6.142647 21 C 4.797967 2.528503 3.431345 6.004344 5.389246 22 C 3.914220 4.497967 6.158660 4.777200 2.434920 23 C 5.055961 5.075968 2.789396 5.168423 6.510606 24 C 4.938172 5.557738 7.015993 5.309531 3.584436 25 C 5.598201 3.472858 4.011143 6.515064 6.178058 26 C 6.158350 6.705447 8.313998 6.566656 4.720266 27 C 5.220262 5.804065 7.018267 5.359181 4.124493 28 C 7.352376 7.842387 9.418107 7.639647 5.970767 29 C 6.583369 7.084635 8.291881 6.625573 5.510188 30 C 7.534129 8.006991 9.407918 7.664508 6.299917 31 C 8.917969 9.344187 10.716223 8.976320 7.720203 32 H 1.095212 2.810901 2.639339 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184316 2.638496 34 H 2.721006 1.089966 2.898343 4.204261 3.024627 35 H 2.159029 4.166123 3.517018 1.090422 2.733231 36 H 2.170125 4.240026 2.695092 1.092390 3.442963 37 H 2.162588 4.697374 4.012198 1.092042 2.723506 38 H 3.226431 2.446554 2.690522 3.761475 3.748617 39 H 3.728865 3.918107 2.132587 3.568121 4.905857 40 H 5.161324 5.044252 3.425975 5.658825 6.477101 41 H 5.600208 5.738213 3.423518 5.337441 6.997306 42 H 4.941267 2.861603 3.750819 6.231794 5.522236 43 H 4.949314 5.355842 7.154959 5.826333 3.494613 44 H 6.457984 4.455883 4.798666 7.242045 7.036866 45 H 6.334394 6.879527 8.581729 6.861465 4.839883 46 H 4.573008 5.191753 6.164980 4.615510 3.722031 47 H 8.290735 8.752510 10.406924 8.609138 6.866846 48 H 7.054400 7.519994 8.542404 6.965633 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767130 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398114 4.190201 6.857553 4.126829 4.810264 22 C 6.645740 7.245279 1.368252 8.000823 8.518336 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744999 1.475048 9.253362 9.116286 25 C 4.530520 4.160764 7.376251 5.128559 4.793555 26 C 9.120735 9.105983 2.508359 10.482699 10.472970 27 C 8.091306 7.513286 2.483405 9.388927 8.886514 28 C 10.315654 10.099427 3.779041 11.669333 11.478157 29 C 9.414269 8.684334 3.762842 10.693717 10.045179 30 C 10.446903 9.911040 4.266838 11.764981 11.284598 31 C 11.800692 11.136598 5.705032 13.103476 12.499025 32 H 2.764788 3.838768 4.315548 3.982447 4.802745 33 H 4.122619 4.471436 3.646377 5.449180 5.723259 34 H 2.942622 4.212122 4.664324 4.231379 5.212358 35 H 4.562693 3.779973 4.065108 5.580966 4.942172 36 H 3.396583 2.952239 5.333823 4.171901 3.800955 37 H 4.583026 4.585396 4.292716 5.540195 5.537591 38 H 3.965331 2.860467 4.912202 5.016833 4.174286 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330085 4.696297 7.080683 3.993475 5.207736 43 H 7.560491 8.280081 2.212982 8.906803 9.541341 44 H 5.404998 4.680734 8.118804 5.875285 5.197066 45 H 9.245215 9.498287 2.735605 10.610020 10.839689 46 H 7.320711 6.546660 2.670844 8.573788 7.909278 47 H 11.252719 11.133504 4.656008 12.615135 12.510781 48 H 9.752988 8.767707 4.633069 10.977098 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.826646 0.000000 23 C 4.758961 8.821412 0.000000 24 C 7.918206 2.537393 9.766436 0.000000 25 C 2.090236 7.695703 5.221107 8.150179 0.000000 26 C 9.003312 3.025036 11.070238 1.401045 9.316705 27 C 8.078583 3.766074 9.710880 1.400617 7.961525 28 C 10.076455 4.406671 12.172461 2.421670 10.187054 29 C 9.257038 4.947783 10.945548 2.421382 8.959816 30 C 10.190531 5.204645 12.115781 2.791944 10.024398 31 C 11.451311 6.618713 13.392900 4.230154 11.141230 32 H 4.771652 4.231918 4.832352 5.696926 5.925479 33 H 3.247458 3.810813 6.103121 4.673960 3.887819 34 H 2.644019 4.430014 5.190935 5.952999 4.134143 35 H 6.319823 4.864812 5.706915 4.855061 6.508478 36 H 5.987939 5.799208 4.310931 6.371330 6.459727 37 H 6.876806 4.681376 5.933986 5.332528 7.535322 38 H 3.771939 5.618756 5.064297 5.613403 3.253632 39 H 4.686748 7.215975 3.373129 7.353774 4.248620 40 H 4.576624 8.516299 2.162657 9.981153 5.824615 41 H 5.648971 9.387088 2.140922 9.782592 5.311079 42 H 1.081176 6.848171 4.882685 8.255951 3.151150 43 H 7.545250 1.079838 9.791158 2.941993 8.480705 44 H 3.134362 8.546851 5.754873 8.764130 1.080414 45 H 9.151717 2.730050 11.315506 2.161486 9.687303 46 H 7.431200 4.028050 8.798813 2.145881 7.197853 47 H 10.952589 5.071800 13.167735 3.406368 11.125315 48 H 9.584090 5.889880 11.097367 3.406282 9.060895 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148990 8.075958 7.527906 8.390404 33 H 5.777814 4.945367 6.873889 6.188576 7.049710 34 H 6.985774 6.416498 8.216145 7.736856 8.546328 35 H 6.174894 4.652186 7.114093 5.834924 6.967784 36 H 7.647707 6.341385 8.703463 7.575806 8.671488 37 H 6.463146 5.534439 7.556045 6.774792 7.691216 38 H 6.953303 5.251496 7.813085 6.339526 7.545548 39 H 8.744641 6.943009 9.630150 8.022107 9.308776 40 H 11.152232 10.223577 12.387276 11.555192 12.571279 41 H 11.163655 9.422924 12.095403 10.502782 11.794648 42 H 9.271237 8.578413 10.424408 9.811885 10.669284 43 H 2.918955 4.303486 4.249724 5.302156 5.278855 44 H 9.937146 8.431397 10.706442 9.320293 10.423636 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374517 3.334607 0.000000 34 H 9.924486 2.566984 1.782948 0.000000 35 H 8.216360 3.061722 4.256654 4.694775 0.000000 36 H 9.955447 2.505353 4.743355 4.526534 1.777876 37 H 9.003814 2.489528 4.906076 4.832814 1.774882 38 H 8.724917 4.038435 2.560077 3.504351 3.444068 39 H 10.465622 4.291168 4.512847 4.671384 3.443196 40 H 13.936261 4.519375 6.127592 4.697637 6.468650 41 H 12.945136 5.776031 6.578454 6.220292 5.492459 42 H 11.976988 4.679799 3.639196 2.536349 6.705836 43 H 6.621323 5.168725 4.626617 5.191898 5.927370 44 H 11.451992 6.865459 4.777051 5.185850 7.122936 45 H 4.587883 6.828338 5.988005 6.993134 6.630803 46 H 4.602632 5.585728 4.437695 5.914286 3.810956 47 H 2.673018 8.952837 7.771405 9.058197 8.129105 48 H 2.673021 8.063405 6.671888 8.275752 6.063576 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955959 4.797238 0.000000 39 H 3.077612 4.621768 2.399864 0.000000 40 H 4.995316 6.212465 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735082 2.503623 4.296628 42 H 6.210668 6.993546 4.582504 5.349901 4.205993 43 H 6.844193 5.659194 6.596719 8.270925 9.355810 44 H 7.145234 8.296226 3.771423 4.611086 6.599770 45 H 7.949043 6.662842 7.476487 9.249036 11.191673 46 H 5.522651 4.943114 4.327230 5.919798 9.460116 47 H 9.684760 8.462142 8.848605 10.690285 13.295983 48 H 7.829885 7.198170 6.429650 8.000181 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132320 0.000000 43 H 10.429064 7.498121 0.000000 44 H 5.515674 4.167305 9.335123 0.000000 45 H 11.601653 9.297533 2.271415 10.387039 0.000000 46 H 8.400235 7.998503 4.771076 7.636440 4.294261 47 H 13.148892 11.253767 4.707468 11.655023 2.462723 48 H 10.447407 10.229887 6.321821 9.306468 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465361216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000515 -0.000003059 -0.000001886 2 9 0.000000310 -0.000002416 -0.000000616 3 9 -0.000000049 0.000001255 -0.000000281 4 8 -0.000000170 0.000001479 0.000000606 5 7 -0.000000082 -0.000001078 0.000002852 6 7 0.000000054 -0.000000127 -0.000001355 7 7 -0.000000366 0.000000197 0.000003661 8 7 -0.000000477 -0.000001579 0.000004612 9 7 -0.000000302 0.000002689 0.000000111 10 6 -0.000000107 0.000000165 -0.000000097 11 6 0.000000233 -0.000000497 -0.000001650 12 6 0.000000021 -0.000001409 0.000001219 13 6 0.000000090 0.000000309 0.000000089 14 6 0.000000115 0.000001026 -0.000002800 15 6 0.000000031 -0.000001144 -0.000001570 16 6 0.000000078 -0.000000854 -0.000000486 17 6 -0.000000146 0.000001899 0.000000276 18 6 0.000000342 -0.000001054 -0.000001177 19 6 0.000000174 -0.000000623 -0.000000363 20 6 -0.000000180 0.000002215 0.000000101 21 6 -0.000000057 -0.000001798 0.000003508 22 6 0.000000261 -0.000002756 -0.000001678 23 6 -0.000000217 0.000000915 -0.000000242 24 6 0.000000135 -0.000000328 -0.000001007 25 6 0.000000056 0.000000256 0.000004961 26 6 0.000000108 -0.000001106 -0.000001328 27 6 -0.000000016 0.000001312 -0.000000395 28 6 0.000000120 -0.000000307 -0.000001037 29 6 -0.000000161 0.000002110 -0.000000258 30 6 -0.000000192 0.000001246 -0.000000415 31 6 -0.000000104 0.000002133 -0.000000132 32 1 0.000000268 -0.000001394 -0.000002055 33 1 0.000000097 -0.000001455 0.000001527 34 1 0.000000195 -0.000002535 0.000000801 35 1 -0.000000068 0.000001971 -0.000002363 36 1 0.000000015 0.000001464 -0.000002940 37 1 0.000000177 0.000000631 -0.000004015 38 1 -0.000000294 0.000001474 0.000001739 39 1 -0.000000320 0.000002910 0.000000425 40 1 0.000000166 -0.000001608 -0.000000759 41 1 -0.000000344 0.000003435 0.000000291 42 1 0.000000143 -0.000003149 0.000002932 43 1 0.000000438 -0.000003759 -0.000001614 44 1 -0.000000458 0.000001016 0.000005741 45 1 0.000000321 -0.000002361 -0.000001666 46 1 -0.000000196 0.000001930 -0.000000325 47 1 0.000000143 -0.000000964 -0.000001189 48 1 -0.000000299 0.000003325 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005741 RMS 0.000001583 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 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 60 DE= 2.23D-11 DEPred=-1.95D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00268 0.00365 0.00487 0.00571 Eigenvalues --- 0.00902 0.00951 0.01277 0.01426 0.01504 Eigenvalues --- 0.01597 0.01845 0.01952 0.02087 0.02103 Eigenvalues --- 0.02146 0.02154 0.02181 0.02187 0.02195 Eigenvalues --- 0.02203 0.02209 0.02213 0.02224 0.02237 Eigenvalues --- 0.02261 0.02273 0.02281 0.02316 0.02489 Eigenvalues --- 0.02506 0.02626 0.02736 0.02808 0.04022 Eigenvalues --- 0.04884 0.05177 0.05187 0.05584 0.05646 Eigenvalues --- 0.05673 0.05736 0.06011 0.06680 0.07070 Eigenvalues --- 0.07680 0.08284 0.08386 0.09265 0.12561 Eigenvalues --- 0.14452 0.15033 0.15833 0.15940 0.15984 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16015 0.16082 0.16189 0.16325 0.17082 Eigenvalues --- 0.17641 0.19516 0.20581 0.21452 0.22057 Eigenvalues --- 0.22473 0.22755 0.23409 0.23956 0.24039 Eigenvalues --- 0.24350 0.24482 0.24908 0.24954 0.25022 Eigenvalues --- 0.25313 0.25635 0.25974 0.26961 0.27702 Eigenvalues --- 0.28308 0.29182 0.29517 0.30755 0.31577 Eigenvalues --- 0.32666 0.33061 0.33970 0.34083 0.34467 Eigenvalues --- 0.34562 0.34576 0.34685 0.34976 0.35188 Eigenvalues --- 0.35437 0.35476 0.35503 0.35553 0.35631 Eigenvalues --- 0.35671 0.35729 0.35922 0.36085 0.36301 Eigenvalues --- 0.37102 0.39798 0.40644 0.42350 0.42475 Eigenvalues --- 0.43011 0.43286 0.44526 0.45974 0.46340 Eigenvalues --- 0.46722 0.46801 0.47354 0.47506 0.47644 Eigenvalues --- 0.48038 0.49026 0.49853 0.50581 0.52655 Eigenvalues --- 0.53130 0.53277 0.54725 0.56938 0.60977 Eigenvalues --- 0.63732 0.65943 1.29288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.91869345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16251797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 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2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 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D102 0.02234 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.696861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560131 2.612002 2 9 0 -3.552213 -0.911047 1.745656 3 9 0 -6.943069 -0.983038 -1.477819 4 8 0 -0.785008 0.298148 -1.230220 5 7 0 -2.192994 2.003642 0.779033 6 7 0 1.566534 -1.041451 0.239806 7 7 0 -1.985882 2.739952 -0.332017 8 7 0 -3.815966 3.469095 0.763784 9 7 0 8.688784 0.796555 -1.724870 10 6 0 -1.505401 -0.183538 -0.122286 11 6 0 -0.868993 -1.543424 0.285284 12 6 0 -1.379019 0.831673 1.039066 13 6 0 -2.976899 -0.398781 -0.489387 14 6 0 -0.780939 -2.493026 -0.912063 15 6 0 0.495681 -1.356658 0.897388 16 6 0 -3.934028 -0.757218 0.457703 17 6 0 -3.423576 -0.245640 -1.802505 18 6 0 2.664848 -0.936497 1.069393 19 6 0 -5.270647 -0.959330 0.161953 20 6 0 -4.756595 -0.439901 -2.153066 21 6 0 -3.293496 2.441118 1.410272 22 6 0 2.410088 -1.179602 2.391555 23 6 0 -5.655593 -0.793374 -1.159930 24 6 0 3.969125 -0.574430 0.483274 25 6 0 -2.982725 3.607688 -0.296075 26 6 0 5.153929 -0.668024 1.225168 27 6 0 4.027205 -0.127103 -0.842718 28 6 0 6.370076 -0.314288 0.662836 29 6 0 5.239221 0.227612 -1.415851 30 6 0 6.414221 0.135989 -0.662047 31 6 0 7.674203 0.501934 -1.251099 32 1 0 -1.523718 -1.975474 1.049586 33 1 0 -0.333127 1.138594 1.117553 34 1 0 -1.706396 0.406848 1.987946 35 1 0 -0.117199 -2.072653 -1.668208 36 1 0 -1.769026 -2.648652 -1.351133 37 1 0 -0.384578 -3.459308 -0.593078 38 1 0 -1.019291 1.235623 -1.346944 39 1 0 -2.698131 0.024367 -2.560899 40 1 0 -5.980149 -1.232972 0.932556 41 1 0 -5.100865 -0.321999 -3.173292 42 1 0 -3.660562 1.989014 2.321209 43 1 0 3.088548 -1.148515 3.231063 44 1 0 -3.105069 4.364413 -1.057451 45 1 0 5.132280 -1.031718 2.246787 46 1 0 3.108912 -0.059992 -1.414143 47 1 0 7.285550 -0.389791 1.238640 48 1 0 5.282098 0.576129 -2.441632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536142 4.239742 6.294796 0.000000 5 N 4.972929 3.358161 6.047880 2.988014 0.000000 6 N 2.561387 5.337243 8.681417 3.079814 4.867998 7 N 5.886507 4.483292 6.304540 2.865532 1.348880 8 N 7.040621 4.496585 5.884305 4.818471 2.186739 9 N 9.346853 12.837542 15.734765 9.499781 11.231192 10 C 3.803253 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119657 6.349564 2.386460 3.818172 12 C 3.568440 2.873867 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827548 14 C 3.954434 4.152840 6.369614 2.809251 5.007366 15 C 1.745486 4.159757 7.817685 2.984169 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216641 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253785 9.939946 4.325978 5.685715 19 C 6.529119 2.337405 2.342309 4.862135 4.316473 20 C 7.368811 4.107621 2.351941 4.143653 4.597842 21 C 5.815132 3.378820 5.778002 4.225758 1.341996 22 C 1.715946 6.003194 10.123845 5.050707 5.824228 23 C 7.474331 3.588939 1.339634 4.991889 4.855149 24 C 3.982023 7.633967 11.094540 5.128278 6.686227 25 C 7.007664 4.991187 6.177023 4.081133 2.086264 26 C 4.701166 8.725071 12.399303 6.498722 7.830332 27 C 4.971842 8.047473 11.021927 4.846482 6.772076 28 C 6.076209 9.999023 13.500721 7.426572 8.872005 29 C 6.289650 9.411747 12.242455 6.027502 7.950448 30 C 6.757453 10.306460 13.428883 7.223435 8.924628 31 C 8.191467 11.705104 14.694256 8.461691 10.185191 32 H 2.791067 2.394225 6.061524 3.303418 4.044069 33 H 3.269987 3.867564 7.411384 2.534283 2.078944 34 H 3.209280 2.280919 6.431645 3.349234 2.061067 35 H 4.397435 4.980273 6.914912 2.501699 5.187879 36 H 4.821217 3.973554 5.437007 3.109106 5.134315 37 H 3.894866 4.690120 7.066009 3.832071 5.915816 38 H 5.159945 4.537407 6.326985 0.973331 2.547000 39 H 6.416321 4.488972 4.495267 2.346423 3.915078 40 H 6.945648 2.580627 2.607603 5.831931 4.984153 41 H 8.321793 5.190506 2.589462 4.773545 5.430027 42 H 5.669821 2.958606 5.834429 4.872421 2.128915 43 H 2.452484 6.809004 11.083064 6.082789 6.621422 44 H 7.964789 5.990644 6.595619 4.684767 3.126946 45 H 4.427668 8.699776 12.636815 6.990881 8.063953 46 H 4.900804 7.421537 10.094473 3.914678 6.097443 47 H 6.778661 10.862130 14.497747 8.467729 9.786856 48 H 7.115446 9.888889 12.361822 6.193106 8.263623 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939165 13.027074 0.000000 10 C 3.209971 2.970124 4.411979 10.365822 0.000000 11 C 2.487135 4.469430 5.834292 10.043273 1.555770 12 C 3.581019 2.426866 3.601456 10.440366 1.547696 13 C 4.646239 3.295227 4.151498 11.791667 1.531796 14 C 2.990736 5.401147 6.896864 10.057717 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512209 4.080334 4.239027 12.904000 2.561976 17 C 5.450280 3.625336 4.532004 12.157363 2.550762 18 C 1.380407 6.091758 7.842423 6.862884 4.402048 19 C 6.838118 4.971758 4.699920 14.195385 3.854831 20 C 6.787463 4.593967 4.967196 13.508900 3.841881 21 C 6.092468 2.198801 1.321991 12.494348 3.526306 22 C 2.315317 6.488859 7.938751 7.763516 4.758423 23 C 7.360702 5.161067 5.025291 14.443275 4.321192 24 C 2.459640 6.863813 8.777040 5.388013 5.521769 25 C 6.526670 1.322102 1.355286 12.089998 4.072601 26 C 3.738955 8.063251 9.888764 4.831451 6.811537 27 C 2.839505 6.681170 8.776606 4.833391 5.579600 28 C 4.876652 8.952103 10.866446 3.508777 7.915596 29 C 4.223784 7.725844 9.861767 3.509797 6.879847 30 C 5.069494 8.800640 10.853540 2.596070 7.944423 31 C 6.473673 9.958447 12.036934 1.157859 9.274115 32 H 3.328334 4.935348 5.914340 10.939697 2.141181 33 H 3.021879 2.719779 4.205539 9.465265 2.158579 34 H 3.983170 3.302077 3.914871 11.045210 2.200462 35 H 2.745698 5.332781 7.092703 9.261799 2.808156 36 H 4.029906 5.488413 6.788937 11.017029 2.767011 37 H 3.216608 6.408053 7.849730 10.085596 3.494075 38 H 3.793327 2.056059 4.155113 9.725344 1.936520 39 H 5.212225 3.584636 4.916220 11.443647 2.722621 40 H 7.580832 5.773858 5.178958 15.045215 4.715652 41 H 7.524697 5.210711 5.614617 13.910554 4.717539 42 H 6.390500 3.226154 2.154151 13.049869 3.916039 43 H 3.357917 7.318849 8.664994 7.727044 5.768926 44 H 7.261550 2.101834 2.150317 12.339774 4.910939 45 H 4.091773 8.458365 10.125598 5.636078 7.098642 46 H 2.465307 5.913341 8.071664 5.653778 4.793333 47 H 5.842043 9.910686 11.762659 3.486958 8.898060 48 H 4.859227 7.871221 10.070686 3.488245 7.212947 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851136 4.491656 17 C 3.545278 3.662696 1.395439 3.581502 4.887163 18 C 3.670317 4.413639 5.877776 4.268770 2.216169 19 C 4.441951 4.372846 2.449436 4.864484 5.826601 20 C 4.719826 4.818155 2.436562 4.643409 6.142647 21 C 4.797956 2.528503 3.431321 6.004327 5.389249 22 C 3.914220 4.497976 6.158664 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168414 6.510608 24 C 4.938172 5.557758 7.015994 5.309528 3.584436 25 C 5.598196 3.472857 4.011134 6.515060 6.178057 26 C 6.158352 6.705456 8.313997 6.566661 4.720268 27 C 5.220259 5.804104 7.018271 5.359165 4.124492 28 C 7.352378 7.842401 9.418106 7.639649 5.970768 29 C 6.583366 7.084675 8.291884 6.625557 5.510187 30 C 7.534128 8.007019 9.407918 7.664500 6.299917 31 C 8.917968 9.344218 10.716224 8.976311 7.720203 32 H 1.095212 2.810894 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721005 1.089966 2.898344 4.204259 3.024635 35 H 2.159029 4.166129 3.517009 1.090422 2.733232 36 H 2.170126 4.240025 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446553 2.690523 3.761483 3.748611 39 H 3.728870 3.918105 2.132587 3.568130 4.905856 40 H 5.161323 5.044253 3.425975 5.658810 6.477106 41 H 5.600211 5.738210 3.423518 5.337441 6.997306 42 H 4.941251 2.861602 3.750788 6.231769 5.522241 43 H 4.949314 5.355853 7.154964 5.826331 3.494613 44 H 6.457980 4.455882 4.798660 7.242042 7.036863 45 H 6.334400 6.879523 8.581727 6.861480 4.839887 46 H 4.573002 5.191804 6.164986 4.615483 3.722028 47 H 8.290737 8.752517 10.406922 8.609144 6.866848 48 H 7.054396 7.520043 8.542408 6.965609 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398091 4.190170 6.857576 4.126799 4.810229 22 C 6.645750 7.245278 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744993 1.475048 9.253366 9.116280 25 C 4.530515 4.160748 7.376260 5.128551 4.793538 26 C 9.120740 9.105976 2.508359 10.482703 10.472964 27 C 8.091314 7.513280 2.483405 9.388930 8.886506 28 C 10.315659 10.099418 3.779041 11.669336 11.478148 29 C 9.414276 8.684327 3.762843 10.693719 10.045168 30 C 10.446909 9.911031 4.266838 11.764984 11.284587 31 C 11.800698 11.136589 5.705033 13.103478 12.499013 32 H 2.764790 3.838777 4.315548 3.982451 4.802755 33 H 4.122619 4.471434 3.646393 5.449180 5.723256 34 H 2.942624 4.212121 4.664343 4.231380 5.212358 35 H 4.562680 3.779966 4.065108 5.580950 4.942161 36 H 3.396564 2.952243 5.333822 4.171881 3.800954 37 H 4.583014 4.585399 4.292713 5.540183 5.537591 38 H 3.965332 2.860466 4.912196 5.016834 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330049 4.696260 7.080712 3.993431 5.207691 43 H 7.560503 8.280082 2.212982 8.906816 9.541344 44 H 5.404995 4.680720 8.118809 5.875280 5.197051 45 H 9.245220 9.498282 2.735606 10.610026 10.839686 46 H 7.320719 6.546655 2.670844 8.573791 7.909269 47 H 11.252723 11.133495 4.656008 12.615138 12.510772 48 H 9.752996 8.767699 4.633069 10.977099 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758926 8.821418 0.000000 24 C 7.918239 2.537394 9.766435 0.000000 25 C 2.090236 7.695708 5.221094 8.150197 0.000000 26 C 9.003333 3.025034 11.070238 1.401045 9.316707 27 C 8.078637 3.766077 9.710876 1.400617 7.961570 28 C 10.076485 4.406671 12.172458 2.421670 10.187065 29 C 9.257097 4.947786 10.945542 2.421382 8.959867 30 C 10.190578 5.204647 12.115775 2.791944 10.024431 31 C 11.451364 6.618715 13.392893 4.230154 11.141269 32 H 4.771634 4.231917 4.832361 5.696926 5.925471 33 H 3.247465 3.810819 6.103120 4.673985 3.887819 34 H 2.644020 4.430030 5.190936 5.953024 4.134143 35 H 6.319812 4.864812 5.706900 4.855059 6.508477 36 H 5.987915 5.799208 4.310919 6.371328 6.459722 37 H 6.876790 4.681373 5.933980 5.332522 7.535318 38 H 3.771931 5.618747 5.064297 5.613402 3.253627 39 H 4.686720 7.215971 3.373129 7.353764 4.248601 40 H 4.576598 8.516313 2.162656 9.981161 5.824610 41 H 5.648935 9.387088 2.140922 9.782582 5.311059 42 H 1.081176 6.848202 4.882638 8.255990 3.151150 43 H 7.545279 1.079838 9.791167 2.941995 8.480715 44 H 3.134362 8.546853 5.754863 8.764144 1.080414 45 H 9.151723 2.730047 11.315508 2.161486 9.687287 46 H 7.431264 4.028054 8.798808 2.145880 7.197916 47 H 10.952612 5.071799 13.167733 3.406368 11.125316 48 H 9.584161 5.889884 11.097359 3.406282 9.060963 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148986 8.075959 7.527903 8.390402 33 H 5.777823 4.945417 6.873905 6.188626 7.049745 34 H 6.985789 6.416537 8.216165 7.736897 8.546359 35 H 6.174901 4.652170 7.114096 5.834908 6.967777 36 H 7.647713 6.341370 8.703465 7.575791 8.671482 37 H 6.463153 5.534414 7.556046 6.774766 7.691202 38 H 6.953292 5.251512 7.813078 6.339543 7.545553 39 H 8.744630 6.942999 9.630137 8.022095 9.308762 40 H 11.152240 10.223584 12.387283 11.555197 12.571285 41 H 11.163646 9.422909 12.095389 10.502764 11.794631 42 H 9.271268 8.578470 10.424448 9.811947 10.669338 43 H 2.918952 4.303492 4.249724 5.302163 5.278860 44 H 9.937143 8.431438 10.706447 9.320341 10.423665 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374556 3.334599 0.000000 34 H 9.924520 2.566973 1.782948 0.000000 35 H 8.216351 3.061723 4.256666 4.694778 0.000000 36 H 9.955439 2.505354 4.743359 4.526528 1.777876 37 H 9.003798 2.489527 4.906079 4.832810 1.774883 38 H 8.724925 4.038434 2.560075 3.504351 3.444078 39 H 10.465608 4.291179 4.512844 4.671383 3.443196 40 H 13.936268 4.519378 6.127594 4.697640 6.468633 41 H 12.945117 5.776042 6.578451 6.220291 5.492449 42 H 11.977048 4.679775 3.639206 2.536351 6.705819 43 H 6.621328 5.168724 4.626625 5.191916 5.927369 44 H 11.452027 6.865453 4.777050 5.185850 7.122935 45 H 4.587883 6.828343 5.987996 6.993137 6.630819 46 H 4.602632 5.585722 4.437762 5.914334 3.810925 47 H 2.673017 8.952839 7.771413 9.058211 8.129113 48 H 2.673021 8.063400 6.671950 8.275800 6.063550 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797244 0.000000 39 H 3.077629 4.621779 2.399861 0.000000 40 H 4.995292 6.212450 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735081 2.503623 4.296627 42 H 6.210632 6.993522 4.582495 5.349868 4.205952 43 H 6.844191 5.659189 6.596712 8.270921 9.355829 44 H 7.145232 8.296223 3.771419 4.611068 6.599768 45 H 7.949058 6.662863 7.476467 9.249027 11.191683 46 H 5.522627 4.943073 4.327261 5.919790 9.460122 47 H 9.684767 8.462150 8.848592 10.690271 13.295991 48 H 7.829862 7.198133 6.429679 8.000170 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132275 0.000000 43 H 10.429065 7.498161 0.000000 44 H 5.515655 4.167305 9.335128 0.000000 45 H 11.601647 9.297550 2.271404 10.387017 0.000000 46 H 8.400220 7.998566 4.771083 7.636501 4.294261 47 H 13.148879 11.253801 4.707466 11.655018 2.462723 48 H 10.447386 10.229959 6.321830 9.306536 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893481 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467072007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2619 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000250 -0.000003439 -0.000001712 2 9 0.000000250 -0.000002427 -0.000000458 3 9 0.000000017 0.000001244 -0.000000259 4 8 -0.000000153 0.000001287 0.000000560 5 7 0.000000069 -0.000001330 0.000002612 6 7 0.000000201 -0.000000381 -0.000001107 7 7 -0.000000235 0.000000561 0.000003606 8 7 0.000000342 -0.000000846 0.000004993 9 7 -0.000000134 0.000002822 0.000000075 10 6 0.000000241 -0.000000011 0.000000056 11 6 0.000000137 -0.000000484 -0.000001658 12 6 0.000000134 -0.000001407 0.000001348 13 6 0.000000075 0.000000416 -0.000000015 14 6 0.000000080 0.000001054 -0.000002792 15 6 0.000000379 -0.000000754 -0.000001779 16 6 -0.000000039 -0.000000954 -0.000000160 17 6 -0.000000475 0.000001898 -0.000000179 18 6 0.000000126 -0.000001182 -0.000001641 19 6 -0.000000081 -0.000000611 -0.000000624 20 6 -0.000000206 0.000002212 0.000000237 21 6 -0.000000410 -0.000001953 0.000003503 22 6 0.000000416 -0.000002528 -0.000001625 23 6 -0.000000018 0.000000992 -0.000000290 24 6 0.000000014 -0.000000330 -0.000001016 25 6 -0.000000652 -0.000000298 0.000004539 26 6 0.000000126 -0.000001136 -0.000001289 27 6 -0.000000118 0.000001307 -0.000000471 28 6 0.000000132 -0.000000361 -0.000001072 29 6 -0.000000178 0.000002127 -0.000000067 30 6 0.000000108 0.000001325 -0.000000511 31 6 -0.000000538 0.000001945 0.000000002 32 1 0.000000194 -0.000001431 -0.000002121 33 1 -0.000000012 -0.000001359 0.000001544 34 1 0.000000136 -0.000002616 0.000000865 35 1 -0.000000004 0.000002024 -0.000002400 36 1 0.000000045 0.000001491 -0.000002873 37 1 0.000000200 0.000000705 -0.000004048 38 1 -0.000000269 0.000001591 0.000001729 39 1 -0.000000239 0.000002848 0.000000484 40 1 0.000000226 -0.000001603 -0.000000663 41 1 -0.000000301 0.000003422 0.000000364 42 1 0.000000082 -0.000003158 0.000003015 43 1 0.000000479 -0.000003648 -0.000001566 44 1 -0.000000450 0.000001008 0.000005804 45 1 0.000000344 -0.000002391 -0.000001750 46 1 -0.000000119 0.000001968 -0.000000258 47 1 0.000000173 -0.000001003 -0.000001176 48 1 -0.000000345 0.000003394 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005804 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000099 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 61 DE= -2.05D-11 DEPred=-1.70D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00162 0.00264 0.00373 0.00507 0.00580 Eigenvalues --- 0.00914 0.00960 0.01272 0.01435 0.01506 Eigenvalues --- 0.01607 0.01851 0.01952 0.02088 0.02103 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02198 Eigenvalues --- 0.02203 0.02210 0.02214 0.02231 0.02239 Eigenvalues --- 0.02261 0.02273 0.02281 0.02318 0.02488 Eigenvalues --- 0.02505 0.02626 0.02734 0.02811 0.04022 Eigenvalues --- 0.04874 0.05114 0.05192 0.05514 0.05641 Eigenvalues --- 0.05645 0.05734 0.05966 0.06662 0.07062 Eigenvalues --- 0.07669 0.08275 0.08383 0.09256 0.12560 Eigenvalues --- 0.14390 0.14900 0.15803 0.15934 0.15982 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16079 0.16191 0.16311 0.17078 Eigenvalues --- 0.17640 0.19499 0.20586 0.21290 0.22052 Eigenvalues --- 0.22463 0.22739 0.23406 0.23936 0.24031 Eigenvalues --- 0.24354 0.24471 0.24904 0.24949 0.25017 Eigenvalues --- 0.25322 0.25627 0.25974 0.26951 0.27697 Eigenvalues --- 0.28234 0.29203 0.29530 0.30711 0.31559 Eigenvalues --- 0.32619 0.33049 0.33931 0.34096 0.34461 Eigenvalues --- 0.34558 0.34576 0.34677 0.34978 0.35191 Eigenvalues --- 0.35427 0.35475 0.35502 0.35548 0.35631 Eigenvalues --- 0.35670 0.35726 0.35924 0.36083 0.36284 Eigenvalues --- 0.37096 0.39766 0.40656 0.42350 0.42471 Eigenvalues --- 0.42995 0.43234 0.44553 0.45951 0.46306 Eigenvalues --- 0.46720 0.46798 0.47348 0.47504 0.47647 Eigenvalues --- 0.48060 0.48911 0.49857 0.50561 0.52618 Eigenvalues --- 0.53101 0.53297 0.54719 0.56937 0.60940 Eigenvalues --- 0.63880 0.65859 1.29255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.24738073D-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= 1.62455739D-03 Quartic linear search produced a step of -0.26231. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 0.00000 2.13934 A56 2.21806 0.00000 -0.00000 0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 -0.00000 -0.00000 -0.00000 3.12611 D5 -2.89204 -0.00000 -0.00000 0.00001 0.00001 -2.89203 D6 -0.81315 0.00000 -0.00000 0.00001 0.00001 -0.81314 D7 1.30980 0.00000 -0.00000 0.00001 0.00001 1.30981 D8 3.02886 -0.00000 0.00000 -0.00001 -0.00001 3.02885 D9 0.01459 -0.00000 -0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 0.00000 0.00000 -0.00001 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 -0.00001 -0.00001 1.05512 D12 3.12546 0.00000 0.00000 -0.00001 -0.00001 3.12546 D13 1.96438 0.00000 0.00001 -0.00002 -0.00001 1.96437 D14 -2.24266 0.00000 0.00001 -0.00002 -0.00001 -2.24268 D15 -0.17233 0.00000 0.00001 -0.00002 -0.00001 -0.17234 D16 -0.02049 -0.00000 -0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 -0.00000 -0.00000 0.00001 0.00000 -3.01882 D19 0.12907 0.00000 -0.00000 0.00001 0.00001 0.12908 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00001 -0.00440 D25 3.13183 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00001 0.01641 D27 -3.13185 0.00000 0.00000 -0.00000 0.00000 -3.13185 D28 -0.00735 -0.00000 -0.00000 -0.00001 -0.00001 -0.00735 D29 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23167 0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00160 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83434 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 0.00000 0.00000 -0.00000 0.00000 1.17444 D37 -2.95760 0.00000 0.00000 -0.00000 0.00000 -2.95760 D38 -0.90768 0.00000 0.00000 -0.00000 0.00000 -0.90768 D39 1.29184 -0.00000 -0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 -0.00000 0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 -0.00000 0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 -0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 -0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 -0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 -0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 -0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 -0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 0.00000 0.00000 -0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86225 0.00000 0.00000 0.00002 0.00002 1.86227 D64 -1.28022 0.00000 0.00000 0.00001 0.00001 -1.28021 D65 -2.25864 0.00000 0.00000 0.00001 0.00002 -2.25863 D66 0.88207 0.00000 0.00000 0.00001 0.00001 0.88208 D67 -0.17270 0.00000 0.00000 0.00001 0.00002 -0.17268 D68 2.96802 0.00000 0.00000 0.00001 0.00001 2.96803 D69 0.00817 0.00000 -0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 -0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 -0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 -0.00000 0.00000 -0.00000 3.13951 D74 0.00698 0.00000 -0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00556 D86 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95435 0.00000 0.00001 0.00000 0.00001 -2.95434 D90 0.18742 0.00000 0.00001 0.00000 0.00001 0.18743 D91 0.19612 0.00000 0.00001 0.00000 0.00001 0.19613 D92 -2.94530 0.00000 0.00001 0.00000 0.00001 -2.94528 D93 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 -0.00000 0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.200057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560160 2.612000 2 9 0 -3.552211 -0.911035 1.745664 3 9 0 -6.943075 -0.983030 -1.477802 4 8 0 -0.785009 0.298132 -1.230227 5 7 0 -2.192979 2.003645 0.779020 6 7 0 1.566531 -1.041456 0.239807 7 7 0 -1.985861 2.739950 -0.332031 8 7 0 -3.815949 3.469101 0.763758 9 7 0 8.688773 0.796598 -1.724856 10 6 0 -1.505400 -0.183544 -0.122288 11 6 0 -0.868996 -1.543431 0.285286 12 6 0 -1.379011 0.831672 1.039058 13 6 0 -2.976901 -0.398783 -0.489384 14 6 0 -0.780947 -2.493036 -0.912058 15 6 0 0.495679 -1.356668 0.897389 16 6 0 -3.934028 -0.757212 0.457711 17 6 0 -3.423581 -0.245647 -1.802501 18 6 0 2.664846 -0.936509 1.069393 19 6 0 -5.270649 -0.959320 0.161965 20 6 0 -4.756601 -0.439903 -2.153058 21 6 0 -3.293484 2.441124 1.410252 22 6 0 2.410089 -1.179626 2.391553 23 6 0 -5.655598 -0.793369 -1.159917 24 6 0 3.969121 -0.574433 0.483275 25 6 0 -2.982705 3.607686 -0.296099 26 6 0 5.153928 -0.668045 1.225162 27 6 0 4.027196 -0.127079 -0.842707 28 6 0 6.370074 -0.314298 0.662833 29 6 0 5.239211 0.227648 -1.415837 30 6 0 6.414213 0.136008 -0.662040 31 6 0 7.674193 0.501966 -1.251088 32 1 0 -1.523722 -1.975478 1.049590 33 1 0 -0.333117 1.138589 1.117540 34 1 0 -1.706386 0.406855 1.987942 35 1 0 -0.117206 -2.072667 -1.668205 36 1 0 -1.769034 -2.648660 -1.351127 37 1 0 -0.384588 -3.459318 -0.593072 38 1 0 -1.019283 1.235610 -1.346952 39 1 0 -2.698136 0.024354 -2.560899 40 1 0 -5.980149 -1.232956 0.932572 41 1 0 -5.100874 -0.322006 -3.173283 42 1 0 -3.660554 1.989025 2.321190 43 1 0 3.088551 -1.148545 3.231060 44 1 0 -3.105045 4.364407 -1.057479 45 1 0 5.132282 -1.031761 2.246774 46 1 0 3.108901 -0.059953 -1.414127 47 1 0 7.285549 -0.389815 1.238632 48 1 0 5.282083 0.576189 -2.441611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536153 4.239743 6.294795 0.000000 5 N 4.972948 3.358165 6.047883 2.988014 0.000000 6 N 2.561387 5.337240 8.681416 3.079811 4.867987 7 N 5.886524 4.483298 6.304549 2.865532 1.348881 8 N 7.040642 4.496586 5.884300 4.818466 2.186739 9 N 9.346852 12.837531 15.734763 9.499772 11.231156 10 C 3.803261 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119658 6.349564 2.386459 3.818174 12 C 3.568458 2.873868 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416387 2.827551 14 C 3.954427 4.152845 6.369616 2.809247 5.007366 15 C 1.745486 4.159756 7.817685 2.984171 4.305182 16 C 5.219141 1.352135 3.584909 3.725481 3.279759 17 C 6.216646 3.612307 3.610541 2.754134 3.638399 18 C 2.535675 6.253782 9.939946 4.325979 5.685709 19 C 6.529121 2.337405 2.342308 4.862135 4.316477 20 C 7.368814 4.107621 2.351941 4.143652 4.597844 21 C 5.815153 3.378818 5.777993 4.225753 1.341996 22 C 1.715946 6.003194 10.123845 5.050714 5.824234 23 C 7.474333 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633961 11.094539 5.128276 6.686212 25 C 7.007683 4.991190 6.177024 4.081128 2.086264 26 C 4.701165 8.725068 12.399303 6.498723 7.830326 27 C 4.971841 8.047463 11.021926 4.846472 6.772042 28 C 6.076208 9.999017 13.500721 7.426571 8.871991 29 C 6.289649 9.411737 12.242454 6.027491 7.950409 30 C 6.757452 10.306452 13.428882 7.223429 8.924600 31 C 8.191466 11.705094 14.694255 8.461683 10.185158 32 H 2.791064 2.394227 6.061523 3.303417 4.044073 33 H 3.270008 3.867566 7.411384 2.534282 2.078943 34 H 3.209296 2.280921 6.431646 3.349234 2.061068 35 H 4.397430 4.980276 6.914915 2.501694 5.187876 36 H 4.821210 3.973559 5.437010 3.109101 5.134316 37 H 3.894853 4.690125 7.066011 3.832067 5.915816 38 H 5.159956 4.537409 6.326990 0.973331 2.546998 39 H 6.416326 4.488973 4.495267 2.346422 3.915078 40 H 6.945649 2.580627 2.607603 5.831931 4.984157 41 H 8.321796 5.190506 2.589462 4.773545 5.430028 42 H 5.669842 2.958601 5.834415 4.872417 2.128915 43 H 2.452485 6.809004 11.083064 6.082797 6.621431 44 H 7.964808 5.990648 6.595623 4.684763 3.126947 45 H 4.427668 8.699776 12.636815 6.990886 8.063959 46 H 4.900804 7.421525 10.094471 3.914662 6.097398 47 H 6.778660 10.862126 14.497747 8.467730 9.786848 48 H 7.115446 9.888875 12.361820 6.193091 8.263573 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939122 13.027031 0.000000 10 C 3.209967 2.970127 4.411976 10.365813 0.000000 11 C 2.487135 4.469432 5.834290 10.043274 1.555769 12 C 3.581009 2.426866 3.601456 10.440341 1.547696 13 C 4.646237 3.295234 4.151493 11.791661 1.531797 14 C 2.990741 5.401147 6.896860 10.057729 2.546040 15 C 1.295568 4.944875 6.472715 8.867892 2.533827 16 C 5.512207 4.080342 4.239025 12.903993 2.561977 17 C 5.450280 3.625342 4.531996 12.157360 2.550763 18 C 1.380407 6.091750 7.842418 6.862884 4.402047 19 C 6.838117 4.971766 4.699917 14.195380 3.854831 20 C 6.787464 4.593975 4.967188 13.508899 3.841881 21 C 6.092458 2.198801 1.321991 12.494313 3.526302 22 C 2.315317 6.488865 7.938761 7.763514 4.758427 23 C 7.360701 5.161076 5.025285 14.443272 4.321192 24 C 2.459639 6.863794 8.777024 5.388012 5.521765 25 C 6.526658 1.322102 1.355286 12.089953 4.072599 26 C 3.738954 8.063242 9.888759 4.831451 6.811535 27 C 2.839506 6.681130 8.776569 4.833390 5.579589 28 C 4.876652 8.952086 10.866432 3.508777 7.915593 29 C 4.223785 7.725799 9.861723 3.509797 6.879835 30 C 5.069494 8.800606 10.853508 2.596069 7.944415 31 C 6.473673 9.958408 12.036896 1.157859 9.274106 32 H 3.328334 4.935353 5.914342 10.939698 2.141182 33 H 3.021866 2.719775 4.205540 9.465235 2.158578 34 H 3.983161 3.302077 3.914873 11.045185 2.200463 35 H 2.745702 5.332777 7.092696 9.261812 2.808154 36 H 4.029909 5.488414 6.788932 11.017041 2.767010 37 H 3.216615 6.408053 7.849728 10.085615 3.494074 38 H 3.793318 2.056059 4.155108 9.725322 1.936520 39 H 5.212225 3.584640 4.916211 11.443645 2.722621 40 H 7.580830 5.773867 5.178957 15.045208 4.715652 41 H 7.524698 5.210719 5.614608 13.910556 4.717539 42 H 6.390493 3.226154 2.154151 13.049837 3.916035 43 H 3.357917 7.318857 8.665007 7.727041 5.768930 44 H 7.261538 2.101835 2.150317 12.339724 4.910938 45 H 4.091771 8.458369 10.125608 5.636077 7.098644 46 H 2.465309 5.913290 8.071614 5.653777 4.793319 47 H 5.842042 9.910674 11.762653 3.486958 8.898058 48 H 4.859228 7.871163 10.070627 3.488245 7.212932 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168957 3.064413 1.393397 3.851139 4.491655 17 C 3.545279 3.662696 1.395439 3.581503 4.887164 18 C 3.670317 4.413634 5.877775 4.268772 2.216169 19 C 4.441952 4.372847 2.449437 4.864488 5.826601 20 C 4.719826 4.818155 2.436562 4.643410 6.142648 21 C 4.797954 2.528503 3.431314 6.004323 5.389249 22 C 3.914220 4.497982 6.158666 4.777196 2.434920 23 C 5.055963 5.075968 2.789396 5.168416 6.510608 24 C 4.938172 5.557746 7.015992 5.309533 3.584436 25 C 5.598194 3.472857 4.011133 6.515056 6.178056 26 C 6.158351 6.705451 8.313997 6.566661 4.720267 27 C 5.220261 5.804077 7.018264 5.359179 4.124492 28 C 7.352377 7.842391 9.418104 7.639651 5.970767 29 C 6.583368 7.084646 8.291877 6.625573 5.510187 30 C 7.534128 8.006999 9.407913 7.664510 6.299916 31 C 8.917969 9.344194 10.716218 8.976322 7.720202 32 H 1.095213 2.810897 2.639344 2.160474 2.117562 33 H 2.858854 1.092818 3.454752 4.184318 2.638499 34 H 2.721007 1.089966 2.898345 4.204261 3.024634 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240025 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226431 2.446551 2.690526 3.761480 3.748610 39 H 3.728869 3.918104 2.132587 3.568128 4.905857 40 H 5.161323 5.044255 3.425975 5.658814 6.477106 41 H 5.600211 5.738210 3.423517 5.337441 6.997307 42 H 4.941250 2.861603 3.750779 6.231766 5.522241 43 H 4.949313 5.355860 7.154967 5.826328 3.494613 44 H 6.457979 4.455882 4.798660 7.242038 7.036862 45 H 6.334397 6.879527 8.581729 6.861473 4.839885 46 H 4.573006 5.191769 6.164977 4.615504 3.722029 47 H 8.290737 8.752512 10.406921 8.609144 6.866847 48 H 7.054398 7.520007 8.542399 6.965630 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398085 4.190160 6.857572 4.126793 4.810219 22 C 6.645750 7.245282 1.368252 8.000833 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744993 1.475048 9.253363 9.116281 25 C 4.530517 4.160744 7.376253 5.128553 4.793535 26 C 9.120738 9.105977 2.508359 10.482701 10.472965 27 C 8.091307 7.513278 2.483405 9.388925 8.886505 28 C 10.315656 10.099419 3.779041 11.669334 11.478149 29 C 9.414268 8.684324 3.762842 10.693714 10.045167 30 C 10.446903 9.911030 4.266838 11.764979 11.284587 31 C 11.800691 11.136587 5.705032 13.103473 12.499012 32 H 2.764791 3.838777 4.315547 3.982452 4.802754 33 H 4.122620 4.471433 3.646387 5.449181 5.723256 34 H 2.942626 4.212123 4.664337 4.231382 5.212359 35 H 4.562683 3.779967 4.065109 5.580953 4.942164 36 H 3.396568 2.952243 5.333823 4.171886 3.800955 37 H 4.583018 4.585399 4.292715 5.540187 5.537592 38 H 3.965336 2.860471 4.912192 5.016838 4.174290 39 H 3.354144 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330039 4.696248 7.080709 3.993419 5.207678 43 H 7.560504 8.280086 2.212982 8.906816 9.541347 44 H 5.404998 4.680718 8.118802 5.875284 5.197050 45 H 9.245220 9.498284 2.735606 10.610026 10.839687 46 H 7.320710 6.546651 2.670844 8.573785 7.909267 47 H 11.252721 11.133496 4.656008 12.615136 12.510773 48 H 9.752986 8.767694 4.633069 10.977092 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826677 0.000000 23 C 4.758918 8.821419 0.000000 24 C 7.918226 2.537393 9.766434 0.000000 25 C 2.090236 7.695717 5.221094 8.150180 0.000000 26 C 9.003330 3.025034 11.070237 1.401045 9.316700 27 C 8.078604 3.766076 9.710873 1.400616 7.961530 28 C 10.076474 4.406670 12.172457 2.421670 10.187050 29 C 9.257059 4.947784 10.945539 2.421382 8.959820 30 C 10.190551 5.204645 12.115773 2.791944 10.024397 31 C 11.451332 6.618713 13.392891 4.230154 11.141229 32 H 4.771635 4.231915 4.832360 5.696926 5.925473 33 H 3.247468 3.810828 6.103120 4.673969 3.887818 34 H 2.644022 4.430033 5.190937 5.953011 4.134145 35 H 6.319806 4.864810 5.706903 4.855064 6.508469 36 H 5.987910 5.799205 4.310922 6.371332 6.459717 37 H 6.876787 4.681367 5.933982 5.332529 7.535314 38 H 3.771926 5.618752 5.064302 5.613391 3.253623 39 H 4.686710 7.215976 3.373129 7.353765 4.248596 40 H 4.576594 8.516312 2.162656 9.981158 5.824613 41 H 5.648924 9.387091 2.140922 9.782584 5.311055 42 H 1.081176 6.848212 4.882625 8.255980 3.151150 43 H 7.545292 1.079838 9.791168 2.941994 8.480727 44 H 3.134362 8.546861 5.754865 8.764125 1.080414 45 H 9.151734 2.730047 11.315508 2.161486 9.687295 46 H 7.431221 4.028052 8.798805 2.145880 7.197863 47 H 10.952607 5.071798 13.167732 3.406368 11.125307 48 H 9.584111 5.889882 11.097355 3.406282 9.060901 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806703 6.148988 8.075958 7.527905 8.390403 33 H 5.777817 4.945383 6.873893 6.188590 7.049719 34 H 6.985782 6.416512 8.216154 7.736870 8.546339 35 H 6.174900 4.652186 7.114099 5.834924 6.967787 36 H 7.647712 6.341384 8.703468 7.575806 8.671491 37 H 6.463152 5.534435 7.556051 6.774790 7.691218 38 H 6.953287 5.251489 7.813069 6.339517 7.545535 39 H 8.744631 6.942997 9.630138 8.022093 9.308762 40 H 11.152238 10.223578 12.387280 11.555191 12.571280 41 H 11.163647 9.422910 12.095391 10.502766 11.794632 42 H 9.271267 8.578441 10.424440 9.811913 10.669315 43 H 2.918952 4.303489 4.249723 5.302159 5.278857 44 H 9.937135 8.431396 10.706430 9.320290 10.423628 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374526 3.334602 0.000000 34 H 9.924496 2.566979 1.782948 0.000000 35 H 8.216363 3.061723 4.256661 4.694778 0.000000 36 H 9.955450 2.505353 4.743357 4.526531 1.777876 37 H 9.003816 2.489528 4.906077 4.832813 1.774883 38 H 8.724904 4.038435 2.560070 3.504349 3.444073 39 H 10.465607 4.291178 4.512842 4.671384 3.443196 40 H 13.936261 4.519378 6.127595 4.697642 6.468637 41 H 12.945118 5.776041 6.578450 6.220292 5.492451 42 H 11.977020 4.679776 3.639211 2.536353 6.705814 43 H 6.621324 5.168722 4.626636 5.191920 5.927367 44 H 11.451983 6.865455 4.777049 5.185851 7.122927 45 H 4.587882 6.828340 5.988002 6.993139 6.630813 46 H 4.602632 5.585726 4.437717 5.914303 3.810950 47 H 2.673017 8.952838 7.771406 9.058204 8.129113 48 H 2.673021 8.063403 6.671905 8.275767 6.063573 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797241 0.000000 39 H 3.077626 4.621777 2.399866 0.000000 40 H 4.995297 6.212455 5.991681 4.955479 0.000000 41 H 4.453620 6.224434 4.735086 2.503623 4.296627 42 H 6.210627 6.993521 4.582490 5.349857 4.205941 43 H 6.844188 5.659183 6.596718 8.270926 9.355827 44 H 7.145228 8.296219 3.771415 4.611064 6.599773 45 H 7.949051 6.662853 7.476469 9.249029 11.191682 46 H 5.522646 4.943104 4.327228 5.919787 9.460115 47 H 9.684766 8.462150 8.848587 10.690273 13.295989 48 H 7.829883 7.198165 6.429645 8.000166 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132261 0.000000 43 H 10.429068 7.498175 0.000000 44 H 5.515653 4.167306 9.335140 0.000000 45 H 11.601649 9.297562 2.271407 10.387024 0.000000 46 H 8.400220 7.998527 4.771080 7.636445 4.294261 47 H 13.148881 11.253799 4.707465 11.655008 2.462723 48 H 10.447387 10.229914 6.321825 9.306468 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469300814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3228 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000471 -0.000002968 -0.000001835 2 9 0.000000250 -0.000002430 -0.000000695 3 9 -0.000000160 0.000001245 -0.000000340 4 8 -0.000000144 0.000001518 0.000000588 5 7 -0.000000533 -0.000001275 0.000002547 6 7 -0.000000084 -0.000000169 -0.000001343 7 7 -0.000000310 -0.000000072 0.000003588 8 7 -0.000000465 -0.000001574 0.000004701 9 7 -0.000000288 0.000002703 0.000000113 10 6 -0.000000153 0.000000047 0.000000021 11 6 0.000000059 -0.000000389 -0.000001627 12 6 0.000000308 -0.000001258 0.000001372 13 6 -0.000000228 0.000000344 0.000000133 14 6 0.000000111 0.000000995 -0.000002843 15 6 0.000000226 -0.000001260 -0.000001712 16 6 0.000000312 -0.000000756 -0.000000577 17 6 -0.000000027 0.000001845 0.000000413 18 6 0.000000262 -0.000001157 -0.000001108 19 6 0.000000167 -0.000000634 -0.000000399 20 6 -0.000000122 0.000002269 0.000000025 21 6 0.000000380 -0.000001758 0.000003699 22 6 0.000000315 -0.000002763 -0.000001507 23 6 -0.000000186 0.000000869 -0.000000043 24 6 0.000000106 -0.000000259 -0.000001007 25 6 -0.000000003 0.000000404 0.000005021 26 6 0.000000264 -0.000001206 -0.000001249 27 6 -0.000000098 0.000001437 -0.000000561 28 6 0.000000097 -0.000000280 -0.000000963 29 6 -0.000000158 0.000002057 -0.000000209 30 6 -0.000000100 0.000001253 -0.000000438 31 6 -0.000000108 0.000002127 -0.000000166 32 1 0.000000223 -0.000001385 -0.000002166 33 1 0.000000040 -0.000001420 0.000001654 34 1 0.000000135 -0.000002578 0.000000675 35 1 -0.000000040 0.000001982 -0.000002365 36 1 0.000000071 0.000001473 -0.000002891 37 1 0.000000206 0.000000647 -0.000004037 38 1 -0.000000284 0.000001523 0.000001662 39 1 -0.000000307 0.000002892 0.000000446 40 1 0.000000190 -0.000001616 -0.000000720 41 1 -0.000000383 0.000003451 0.000000243 42 1 0.000000074 -0.000003132 0.000002844 43 1 0.000000412 -0.000003693 -0.000001675 44 1 -0.000000462 0.000001040 0.000005724 45 1 0.000000322 -0.000002339 -0.000001723 46 1 -0.000000185 0.000001893 -0.000000308 47 1 0.000000146 -0.000000956 -0.000001178 48 1 -0.000000319 0.000003315 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005724 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000069 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 62 DE= -2.68D-11 DEPred=-2.20D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00109 0.00274 0.00383 0.00506 0.00566 Eigenvalues --- 0.00909 0.00967 0.01280 0.01437 0.01506 Eigenvalues --- 0.01607 0.01849 0.01953 0.02088 0.02104 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02198 Eigenvalues --- 0.02204 0.02210 0.02214 0.02231 0.02239 Eigenvalues --- 0.02261 0.02273 0.02281 0.02317 0.02488 Eigenvalues --- 0.02506 0.02627 0.02736 0.02810 0.04025 Eigenvalues --- 0.04885 0.05178 0.05211 0.05604 0.05645 Eigenvalues --- 0.05723 0.05739 0.06018 0.06697 0.07059 Eigenvalues --- 0.07672 0.08289 0.08387 0.09264 0.12565 Eigenvalues --- 0.14432 0.14991 0.15835 0.15940 0.15983 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16016 0.16082 0.16190 0.16316 0.17086 Eigenvalues --- 0.17639 0.19569 0.20654 0.21355 0.22057 Eigenvalues --- 0.22469 0.22755 0.23413 0.23971 0.24045 Eigenvalues --- 0.24359 0.24476 0.24911 0.24953 0.25018 Eigenvalues --- 0.25320 0.25633 0.25975 0.26958 0.27697 Eigenvalues --- 0.28337 0.29178 0.29528 0.30712 0.31569 Eigenvalues --- 0.32664 0.33122 0.33946 0.34096 0.34468 Eigenvalues --- 0.34559 0.34577 0.34685 0.34974 0.35183 Eigenvalues --- 0.35437 0.35476 0.35502 0.35555 0.35630 Eigenvalues --- 0.35669 0.35726 0.35924 0.36086 0.36298 Eigenvalues --- 0.37135 0.39768 0.40664 0.42350 0.42467 Eigenvalues --- 0.43008 0.43261 0.44555 0.45991 0.46344 Eigenvalues --- 0.46720 0.46823 0.47363 0.47507 0.47646 Eigenvalues --- 0.48055 0.49016 0.49850 0.50585 0.52646 Eigenvalues --- 0.53134 0.53274 0.54723 0.56933 0.60979 Eigenvalues --- 0.63828 0.65963 1.29280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.44812009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88273 0.11727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A36 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-0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.392338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560135 2.612001 2 9 0 -3.552212 -0.911040 1.745658 3 9 0 -6.943072 -0.983042 -1.477813 4 8 0 -0.785010 0.298142 -1.230226 5 7 0 -2.192989 2.003642 0.779026 6 7 0 1.566533 -1.041453 0.239805 7 7 0 -1.985882 2.739946 -0.332028 8 7 0 -3.815951 3.469107 0.763788 9 7 0 8.688781 0.796567 -1.724863 10 6 0 -1.505402 -0.183540 -0.122290 11 6 0 -0.868995 -1.543427 0.285281 12 6 0 -1.379016 0.831672 1.039059 13 6 0 -2.976901 -0.398783 -0.489388 14 6 0 -0.780941 -2.493030 -0.912064 15 6 0 0.495679 -1.356661 0.897387 16 6 0 -3.934028 -0.757216 0.457705 17 6 0 -3.423579 -0.245647 -1.802506 18 6 0 2.664846 -0.936499 1.069393 19 6 0 -5.270648 -0.959328 0.161957 20 6 0 -4.756598 -0.439908 -2.153065 21 6 0 -3.293481 2.441128 1.410275 22 6 0 2.410085 -1.179604 2.391555 23 6 0 -5.655595 -0.793378 -1.159926 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982719 3.607690 -0.296079 26 6 0 5.153928 -0.668035 1.225166 27 6 0 4.027201 -0.127090 -0.842712 28 6 0 6.370076 -0.314296 0.662835 29 6 0 5.239218 0.227628 -1.415844 30 6 0 6.414219 0.135995 -0.662043 31 6 0 7.674200 0.501943 -1.251093 32 1 0 -1.523721 -1.975476 1.049584 33 1 0 -0.333123 1.138592 1.117545 34 1 0 -1.706392 0.406850 1.987941 35 1 0 -0.117201 -2.072657 -1.668210 36 1 0 -1.769027 -2.648657 -1.351134 37 1 0 -0.384579 -3.459311 -0.593078 38 1 0 -1.019293 1.235617 -1.346953 39 1 0 -2.698134 0.024356 -2.560902 40 1 0 -5.980148 -1.232968 0.932563 41 1 0 -5.100870 -0.322011 -3.173291 42 1 0 -3.660543 1.989030 2.321217 43 1 0 3.088545 -1.148516 3.231063 44 1 0 -3.105065 4.364413 -1.057457 45 1 0 5.132280 -1.031740 2.246781 46 1 0 3.108908 -0.059971 -1.414135 47 1 0 7.285550 -0.389809 1.238637 48 1 0 5.282093 0.576156 -2.441621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536145 4.239742 6.294796 0.000000 5 N 4.972929 3.358159 6.047883 2.988015 0.000000 6 N 2.561387 5.337241 8.681417 3.079815 4.867994 7 N 5.886509 4.483288 6.304538 2.865531 1.348880 8 N 7.040619 4.496590 5.884327 4.818477 2.186739 9 N 9.346853 12.837537 15.734766 9.499779 11.231181 10 C 3.803254 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818172 12 C 3.568441 2.873866 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954434 4.152844 6.369615 2.809249 5.007366 15 C 1.745486 4.159755 7.817684 2.984170 4.305181 16 C 5.219135 1.352134 3.584909 3.725481 3.279755 17 C 6.216640 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253782 9.939945 4.325979 5.685711 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368809 4.107621 2.351941 4.143653 4.597845 21 C 5.815128 3.378825 5.778019 4.225762 1.341996 22 C 1.715946 6.003190 10.123842 5.050709 5.824225 23 C 7.474328 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633963 11.094540 5.128279 6.686221 25 C 7.007665 4.991186 6.177031 4.081136 2.086264 26 C 4.701166 8.725069 12.399303 6.498725 7.830331 27 C 4.971841 8.047468 11.021928 4.846479 6.772062 28 C 6.076209 9.999020 13.500722 7.426574 8.872002 29 C 6.289650 9.411742 12.242456 6.027499 7.950433 30 C 6.757453 10.306456 13.428884 7.223435 8.924619 31 C 8.191467 11.705099 14.694258 8.461690 10.185181 32 H 2.791067 2.394226 6.061520 3.303417 4.044069 33 H 3.269989 3.867564 7.411385 2.534282 2.078944 34 H 3.209278 2.280918 6.431646 3.349234 2.061067 35 H 4.397436 4.980276 6.914913 2.501697 5.187878 36 H 4.821216 3.973560 5.437008 3.109105 5.134316 37 H 3.894864 4.690125 7.066010 3.832069 5.915816 38 H 5.159949 4.537407 6.326984 0.973331 2.547001 39 H 6.416321 4.488972 4.495267 2.346423 3.915081 40 H 6.945643 2.580627 2.607604 5.831931 4.984153 41 H 8.321791 5.190506 2.589462 4.773546 5.430031 42 H 5.669815 2.958617 5.834453 4.872427 2.128915 43 H 2.452485 6.809000 11.083061 6.082791 6.621419 44 H 7.964791 5.990643 6.595625 4.684770 3.126946 45 H 4.427669 8.699775 12.636815 6.990886 8.063958 46 H 4.900803 7.421531 10.094474 3.914672 6.097423 47 H 6.778662 10.862128 14.497748 8.467732 9.786856 48 H 7.115446 9.888883 12.361823 6.193101 8.263603 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613453 10.939157 13.027056 0.000000 10 C 3.209970 2.970122 4.411985 10.365820 0.000000 11 C 2.487135 4.469429 5.834297 10.043273 1.555770 12 C 3.581014 2.426866 3.601457 10.440357 1.547696 13 C 4.646239 3.295224 4.151509 11.791666 1.531796 14 C 2.990737 5.401145 6.896872 10.057720 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512208 4.080330 4.239037 12.903998 2.561976 17 C 5.450281 3.625334 4.532022 12.157365 2.550762 18 C 1.380407 6.091758 7.842416 6.862884 4.402048 19 C 6.838117 4.971754 4.699935 14.195384 3.854831 20 C 6.787464 4.593965 4.967218 13.508903 3.841881 21 C 6.092463 2.198801 1.321991 12.494330 3.526311 22 C 2.315317 6.488860 7.938744 7.763515 4.758423 23 C 7.360701 5.161065 5.025311 14.443276 4.321192 24 C 2.459640 6.863811 8.777030 5.388013 5.521768 25 C 6.526668 1.322102 1.355286 12.089986 4.072603 26 C 3.738954 8.063255 9.888758 4.831451 6.811537 27 C 2.839505 6.681158 8.776589 4.833390 5.579596 28 C 4.876652 8.952105 10.866437 3.508777 7.915596 29 C 4.223784 7.725832 9.861747 3.509797 6.879842 30 C 5.069494 8.800635 10.853525 2.596069 7.944421 31 C 6.473673 9.958440 12.036917 1.157859 9.274113 32 H 3.328334 4.935347 5.914346 10.939697 2.141181 33 H 3.021873 2.719781 4.205535 9.465254 2.158578 34 H 3.983164 3.302077 3.914870 11.045199 2.200462 35 H 2.745699 5.332777 7.092709 9.261802 2.808155 36 H 4.029907 5.488411 6.788949 11.017032 2.767012 37 H 3.216608 6.408051 7.849738 10.085599 3.494075 38 H 3.793329 2.056059 4.155118 9.725343 1.936520 39 H 5.212226 3.584636 4.916238 11.443650 2.722620 40 H 7.580830 5.773854 5.178971 15.045212 4.715651 41 H 7.524698 5.210711 5.614640 13.910559 4.717539 42 H 6.390495 3.226154 2.154151 13.049848 3.916047 43 H 3.357917 7.318850 8.664984 7.727043 5.768925 44 H 7.261550 2.101835 2.150317 12.339764 4.910941 45 H 4.091772 8.458375 10.125597 5.636078 7.098644 46 H 2.465308 5.913322 8.071642 5.653778 4.793327 47 H 5.842042 9.910691 11.762654 3.486958 8.898061 48 H 4.859228 7.871203 10.070661 3.488244 7.212941 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413635 5.877776 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431332 6.004334 5.389248 22 C 3.914220 4.497973 6.158663 4.777199 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938172 5.557752 7.015994 5.309529 3.584436 25 C 5.598198 3.472857 4.011138 6.515063 6.178058 26 C 6.158351 6.705454 8.313998 6.566660 4.720267 27 C 5.220260 5.804091 7.018269 5.359170 4.124492 28 C 7.352377 7.842398 9.418106 7.639648 5.970768 29 C 6.583367 7.084662 8.291882 6.625563 5.510187 30 C 7.534128 8.007011 9.407918 7.664502 6.299917 31 C 8.917968 9.344209 10.716223 8.976313 7.720203 32 H 1.095212 2.810894 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638498 34 H 2.721004 1.089966 2.898344 4.204259 3.024632 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690522 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905855 40 H 5.161322 5.044253 3.425975 5.658813 6.477104 41 H 5.600210 5.738212 3.423518 5.337440 6.997305 42 H 4.941257 2.861602 3.750802 6.231779 5.522239 43 H 4.949314 5.355850 7.154963 5.826332 3.494613 44 H 6.457982 4.455882 4.798662 7.242045 7.036864 45 H 6.334398 6.879525 8.581729 6.861475 4.839886 46 H 4.573004 5.191787 6.164983 4.615492 3.722029 47 H 8.290737 8.752516 10.406922 8.609141 6.866847 48 H 7.054397 7.520027 8.542406 6.965617 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190185 6.857568 4.126813 4.810246 22 C 6.645747 7.245278 1.368252 8.000830 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744994 1.475048 9.253365 9.116281 25 C 4.530517 4.160756 7.376257 5.128555 4.793547 26 C 9.120739 9.105978 2.508359 10.482702 10.472965 27 C 8.091311 7.513281 2.483405 9.388928 8.886507 28 C 10.315658 10.099420 3.779041 11.669335 11.478150 29 C 9.414273 8.684328 3.762843 10.693718 10.045170 30 C 10.446907 9.911033 4.266838 11.764983 11.284589 31 C 11.800696 11.136591 5.705032 13.103477 12.499015 32 H 2.764789 3.838774 4.315548 3.982449 4.802752 33 H 4.122619 4.471435 3.646388 5.449180 5.723257 34 H 2.942624 4.212122 4.664337 4.231381 5.212359 35 H 4.562682 3.779965 4.065109 5.580952 4.942161 36 H 3.396568 2.952243 5.333823 4.171885 3.800953 37 H 4.583018 4.585398 4.292713 5.540186 5.537590 38 H 3.965331 2.860465 4.912199 5.016833 4.174284 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330066 4.696278 7.080701 3.993452 5.207713 43 H 7.560500 8.280082 2.212982 8.906813 9.541343 44 H 5.404996 4.680727 8.118808 5.875282 5.197059 45 H 9.245220 9.498283 2.735606 10.610025 10.839687 46 H 7.320715 6.546655 2.670843 8.573789 7.909270 47 H 11.252722 11.133498 4.656008 12.615137 12.510774 48 H 9.752992 8.767700 4.633069 10.977098 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758943 8.821416 0.000000 24 C 7.918228 2.537394 9.766435 0.000000 25 C 2.090236 7.695706 5.221101 8.150192 0.000000 26 C 9.003326 3.025035 11.070238 1.401045 9.316707 27 C 8.078619 3.766076 9.710876 1.400617 7.961556 28 C 10.076476 4.406671 12.172458 2.421670 10.187063 29 C 9.257078 4.947785 10.945543 2.421382 8.959851 30 C 10.190563 5.204647 12.115776 2.791944 10.024422 31 C 11.451347 6.618715 13.392894 4.230154 11.141258 32 H 4.771639 4.231917 4.832358 5.696926 5.925473 33 H 3.247462 3.810818 6.103121 4.673978 3.887818 34 H 2.644019 4.430025 5.190936 5.953016 4.134143 35 H 6.319817 4.864813 5.706901 4.855061 6.508478 36 H 5.987925 5.799208 4.310921 6.371329 6.459727 37 H 6.876796 4.681372 5.933981 5.332522 7.535320 38 H 3.771936 5.618752 5.064296 5.613403 3.253630 39 H 4.686734 7.215972 3.373129 7.353766 4.248611 40 H 4.576611 8.516309 2.162656 9.981158 5.824613 41 H 5.648953 9.387088 2.140922 9.782585 5.311070 42 H 1.081176 6.848190 4.882661 8.255977 3.151150 43 H 7.545268 1.079838 9.791164 2.941995 8.480712 44 H 3.134362 8.546852 5.754868 8.764140 1.080414 45 H 9.151722 2.730049 11.315508 2.161486 9.687294 46 H 7.431243 4.028052 8.798808 2.145880 7.197895 47 H 10.952605 5.071800 13.167733 3.406368 11.125317 48 H 9.584138 5.889882 11.097360 3.406282 9.060942 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148987 8.075959 7.527904 8.390403 33 H 5.777821 4.945401 6.873902 6.188611 7.049735 34 H 6.985785 6.416524 8.216160 7.736884 8.546350 35 H 6.174900 4.652177 7.114096 5.834914 6.967780 36 H 7.647711 6.341376 8.703465 7.575797 8.671484 37 H 6.463148 5.534421 7.556044 6.774773 7.691205 38 H 6.953297 5.251508 7.813082 6.339538 7.545553 39 H 8.744632 6.943000 9.630140 8.022097 9.308765 40 H 11.152238 10.223581 12.387281 11.555195 12.571283 41 H 11.163648 9.422912 12.095392 10.502768 11.794635 42 H 9.271257 8.578451 10.424435 9.811926 10.669320 43 H 2.918954 4.303490 4.249725 5.302161 5.278859 44 H 9.937146 8.431426 10.706447 9.320327 10.423657 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374544 3.334601 0.000000 34 H 9.924509 2.566975 1.782948 0.000000 35 H 8.216354 3.061723 4.256662 4.694776 0.000000 36 H 9.955442 2.505353 4.743358 4.526529 1.777876 37 H 9.003801 2.489528 4.906078 4.832810 1.774882 38 H 8.724923 4.038435 2.560077 3.504352 3.444075 39 H 10.465611 4.291175 4.512845 4.671384 3.443194 40 H 13.936265 4.519376 6.127594 4.697639 6.468636 41 H 12.945121 5.776038 6.578453 6.220292 5.492448 42 H 11.977028 4.679782 3.639202 2.536350 6.705826 43 H 6.621327 5.168724 4.626623 5.191911 5.927371 44 H 11.452018 6.865454 4.777050 5.185850 7.122937 45 H 4.587882 6.828342 5.988001 6.993137 6.630815 46 H 4.602632 5.585724 4.437740 5.914318 3.810937 47 H 2.673017 8.952839 7.771412 9.058208 8.129111 48 H 2.673021 8.063401 6.671930 8.275785 6.063560 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077626 4.621776 2.399861 0.000000 40 H 4.995297 6.212454 5.991676 4.955479 0.000000 41 H 4.453619 6.224432 4.735080 2.503623 4.296627 42 H 6.210647 6.993531 4.582500 5.349884 4.205972 43 H 6.844191 5.659189 6.596716 8.270922 9.355823 44 H 7.145236 8.296225 3.771421 4.611077 6.599769 45 H 7.949053 6.662854 7.476475 9.249029 11.191680 46 H 5.522636 4.943086 4.327251 5.919791 9.460119 47 H 9.684764 8.462145 8.848598 10.690275 13.295989 48 H 7.829871 7.198144 6.429670 8.000171 11.895214 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429064 7.498146 0.000000 44 H 5.515665 4.167306 9.335127 0.000000 45 H 11.601649 9.297544 2.271409 10.387026 0.000000 46 H 8.400223 7.998544 4.771081 7.636481 4.294261 47 H 13.148882 11.253790 4.707467 11.655022 2.462723 48 H 10.447390 10.229935 6.321827 9.306515 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465666306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000459 -0.000003398 -0.000001879 2 9 0.000000248 -0.000002402 -0.000000535 3 9 -0.000000080 0.000001242 -0.000000285 4 8 -0.000000241 0.000001337 0.000000532 5 7 -0.000000002 -0.000001192 0.000002781 6 7 0.000000161 -0.000000302 -0.000001334 7 7 -0.000000135 0.000000538 0.000004025 8 7 -0.000000117 -0.000001044 0.000004796 9 7 -0.000000311 0.000002761 0.000000131 10 6 0.000000055 0.000000015 0.000000060 11 6 0.000000184 -0.000000416 -0.000001683 12 6 0.000000029 -0.000001306 0.000001323 13 6 0.000000035 0.000000304 -0.000000067 14 6 0.000000105 0.000001054 -0.000002800 15 6 0.000000157 -0.000000826 -0.000001516 16 6 0.000000063 -0.000000918 -0.000000348 17 6 -0.000000203 0.000001904 0.000000181 18 6 0.000000203 -0.000001140 -0.000001353 19 6 0.000000066 -0.000000610 -0.000000451 20 6 -0.000000232 0.000002211 0.000000125 21 6 -0.000000042 -0.000002128 0.000003350 22 6 0.000000324 -0.000002618 -0.000001625 23 6 -0.000000060 0.000000990 -0.000000260 24 6 0.000000113 -0.000000334 -0.000001035 25 6 -0.000000522 -0.000000097 0.000004510 26 6 0.000000103 -0.000001141 -0.000001320 27 6 -0.000000106 0.000001309 -0.000000406 28 6 0.000000063 -0.000000416 -0.000000863 29 6 -0.000000322 0.000002141 -0.000000257 30 6 -0.000000186 0.000001257 -0.000000387 31 6 0.000000067 0.000002129 -0.000000246 32 1 0.000000268 -0.000001447 -0.000002116 33 1 0.000000004 -0.000001403 0.000001542 34 1 0.000000181 -0.000002571 0.000000816 35 1 -0.000000028 0.000001995 -0.000002397 36 1 0.000000034 0.000001487 -0.000002906 37 1 0.000000188 0.000000669 -0.000004040 38 1 -0.000000222 0.000001506 0.000001763 39 1 -0.000000301 0.000002870 0.000000442 40 1 0.000000191 -0.000001605 -0.000000705 41 1 -0.000000329 0.000003435 0.000000315 42 1 0.000000072 -0.000003156 0.000002938 43 1 0.000000458 -0.000003700 -0.000001609 44 1 -0.000000471 0.000001039 0.000005768 45 1 0.000000331 -0.000002386 -0.000001706 46 1 -0.000000145 0.000001951 -0.000000308 47 1 0.000000198 -0.000000972 -0.000001171 48 1 -0.000000309 0.000003385 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001587 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 0.000000084 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 63 DE= -9.09D-12 DEPred=-1.39D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00162 0.00265 0.00328 0.00485 0.00568 Eigenvalues --- 0.00922 0.00960 0.01275 0.01441 0.01511 Eigenvalues --- 0.01625 0.01852 0.01951 0.02087 0.02103 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02198 Eigenvalues --- 0.02203 0.02210 0.02215 0.02233 0.02242 Eigenvalues --- 0.02263 0.02273 0.02281 0.02322 0.02493 Eigenvalues --- 0.02506 0.02629 0.02732 0.02808 0.04026 Eigenvalues --- 0.04887 0.05137 0.05208 0.05545 0.05644 Eigenvalues --- 0.05647 0.05734 0.06008 0.06667 0.07056 Eigenvalues --- 0.07709 0.08277 0.08383 0.09262 0.12573 Eigenvalues --- 0.14398 0.14916 0.15819 0.15935 0.15984 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16016 0.16080 0.16194 0.16308 0.17083 Eigenvalues --- 0.17645 0.19545 0.20615 0.21345 0.22057 Eigenvalues --- 0.22458 0.22743 0.23409 0.23955 0.24030 Eigenvalues --- 0.24366 0.24513 0.24914 0.24950 0.25035 Eigenvalues --- 0.25337 0.25611 0.25975 0.26956 0.27719 Eigenvalues --- 0.28248 0.29206 0.29545 0.30751 0.31576 Eigenvalues --- 0.32642 0.33043 0.33983 0.34098 0.34462 Eigenvalues --- 0.34564 0.34576 0.34697 0.34976 0.35189 Eigenvalues --- 0.35429 0.35475 0.35503 0.35550 0.35631 Eigenvalues --- 0.35677 0.35726 0.35924 0.36083 0.36300 Eigenvalues --- 0.37091 0.39794 0.40683 0.42361 0.42468 Eigenvalues --- 0.42988 0.43261 0.44511 0.45971 0.46307 Eigenvalues --- 0.46719 0.46837 0.47355 0.47514 0.47644 Eigenvalues --- 0.48049 0.48900 0.49848 0.50569 0.52621 Eigenvalues --- 0.53107 0.53268 0.54706 0.56930 0.60933 Eigenvalues --- 0.63887 0.65945 1.29263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.24547941D-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= 1.61792976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87656 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.025145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751458 -1.560146 2.612011 2 9 0 -3.552210 -0.911031 1.745669 3 9 0 -6.943074 -0.983035 -1.477797 4 8 0 -0.785007 0.298126 -1.230225 5 7 0 -2.192981 2.003648 0.779008 6 7 0 1.566532 -1.041454 0.239814 7 7 0 -1.985852 2.739952 -0.332043 8 7 0 -3.815960 3.469094 0.763720 9 7 0 8.688770 0.796600 -1.724861 10 6 0 -1.505399 -0.183545 -0.122284 11 6 0 -0.868995 -1.543429 0.285297 12 6 0 -1.379013 0.831678 1.039056 13 6 0 -2.976899 -0.398787 -0.489380 14 6 0 -0.780944 -2.493041 -0.912041 15 6 0 0.495681 -1.356662 0.897399 16 6 0 -3.934027 -0.757212 0.457716 17 6 0 -3.423579 -0.245655 -1.802498 18 6 0 2.664848 -0.936505 1.069398 19 6 0 -5.270648 -0.959321 0.161971 20 6 0 -4.756599 -0.439912 -2.153054 21 6 0 -3.293497 2.441122 1.410223 22 6 0 2.410093 -1.179614 2.391559 23 6 0 -5.655597 -0.793374 -1.159913 24 6 0 3.969122 -0.574431 0.483277 25 6 0 -2.982702 3.607682 -0.296127 26 6 0 5.153938 -0.668109 1.225141 27 6 0 4.027186 -0.127012 -0.842684 28 6 0 6.370083 -0.314361 0.662811 29 6 0 5.239200 0.227715 -1.415815 30 6 0 6.414212 0.136011 -0.662041 31 6 0 7.674191 0.501968 -1.251091 32 1 0 -1.523721 -1.975472 1.049604 33 1 0 -0.333119 1.138595 1.117542 34 1 0 -1.706394 0.406866 1.987941 35 1 0 -0.117203 -2.072676 -1.668190 36 1 0 -1.769031 -2.648667 -1.351110 37 1 0 -0.384586 -3.459322 -0.593049 38 1 0 -1.019279 1.235603 -1.346954 39 1 0 -2.698134 0.024343 -2.560896 40 1 0 -5.980149 -1.232954 0.932578 41 1 0 -5.100872 -0.322017 -3.173280 42 1 0 -3.660578 1.989023 2.321157 43 1 0 3.088557 -1.148525 3.231065 44 1 0 -3.105036 4.364401 -1.057510 45 1 0 5.132299 -1.031881 2.246733 46 1 0 3.108883 -0.059839 -1.414086 47 1 0 7.285567 -0.389929 1.238590 48 1 0 5.282064 0.576306 -2.441572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733007 4.679089 0.000000 4 O 4.536153 4.239743 6.294796 0.000000 5 N 4.972952 3.358168 6.047878 2.988012 0.000000 6 N 2.561387 5.337240 8.681416 3.079809 4.867988 7 N 5.886524 4.483307 6.304557 2.865533 1.348881 8 N 7.040650 4.496586 5.884275 4.818457 2.186739 9 N 9.346851 12.837530 15.734761 9.499768 11.231154 10 C 3.803263 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119656 6.349565 2.386459 3.818173 12 C 3.568461 2.873869 6.370754 2.405652 1.450408 13 C 4.986786 2.364069 4.129026 2.416388 2.827549 14 C 3.954427 4.152842 6.369619 2.809247 5.007365 15 C 1.745486 4.159756 7.817687 2.984170 4.305183 16 C 5.219144 1.352134 3.584909 3.725481 3.279759 17 C 6.216648 3.612307 3.610541 2.754134 3.638393 18 C 2.535674 6.253783 9.939946 4.325978 5.685713 19 C 6.529123 2.337405 2.342309 4.862135 4.316475 20 C 7.368817 4.107621 2.351941 4.143652 4.597838 21 C 5.815162 3.378814 5.777969 4.225745 1.341996 22 C 1.715946 6.003196 10.123848 5.050713 5.824240 23 C 7.474336 3.588939 1.339634 4.991889 4.855147 24 C 3.982022 7.633962 11.094539 5.128274 6.686214 25 C 7.007686 4.991196 6.177019 4.081123 2.086264 26 C 4.701166 8.725078 12.399305 6.498731 7.830360 27 C 4.971838 8.047453 11.021921 4.846456 6.772006 28 C 6.076209 9.999025 13.500722 7.426577 8.872020 29 C 6.289647 9.411728 12.242449 6.027476 7.950377 30 C 6.757451 10.306451 13.428880 7.223425 8.924598 31 C 8.191465 11.705094 14.694253 8.461680 10.185157 32 H 2.791066 2.394225 6.061525 3.303417 4.044073 33 H 3.270008 3.867565 7.411383 2.534286 2.078943 34 H 3.209305 2.280918 6.431640 3.349235 2.061067 35 H 4.397428 4.980274 6.914918 2.501695 5.187875 36 H 4.821211 3.973556 5.437012 3.109100 5.134313 37 H 3.894852 4.690120 7.066013 3.832068 5.915815 38 H 5.159955 4.537411 6.326992 0.973331 2.546995 39 H 6.416328 4.488972 4.495267 2.346422 3.915072 40 H 6.945652 2.580627 2.607603 5.831931 4.984156 41 H 8.321798 5.190506 2.589462 4.773545 5.430021 42 H 5.669856 2.958588 5.834377 4.872408 2.128915 43 H 2.452486 6.809008 11.083067 6.082796 6.621436 44 H 7.964809 5.990656 6.595623 4.684758 3.126947 45 H 4.427670 8.699792 12.636818 6.990900 8.064018 46 H 4.900799 7.421506 10.094464 3.914630 6.097327 47 H 6.778662 10.862140 14.497750 8.467741 9.786894 48 H 7.115442 9.888861 12.361813 6.193069 8.263518 6 7 8 9 10 6 N 0.000000 7 N 5.219720 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939109 13.027031 0.000000 10 C 3.209966 2.970130 4.411968 10.365811 0.000000 11 C 2.487135 4.469434 5.834285 10.043274 1.555769 12 C 3.581012 2.426866 3.601456 10.440341 1.547696 13 C 4.646236 3.295241 4.151479 11.791658 1.531797 14 C 2.990739 5.401150 6.896850 10.057728 2.546040 15 C 1.295568 4.944874 6.472715 8.867892 2.533827 16 C 5.512206 4.080351 4.239014 12.903991 2.561977 17 C 5.450279 3.625348 4.531974 12.157357 2.550762 18 C 1.380407 6.091747 7.842424 6.862884 4.402047 19 C 6.838116 4.971776 4.699901 14.195377 3.854831 20 C 6.787463 4.593981 4.967161 13.508896 3.841881 21 C 6.092460 2.198801 1.321991 12.494316 3.526294 22 C 2.315317 6.488863 7.938771 7.763513 4.758429 23 C 7.360701 5.161084 5.025261 14.443270 4.321192 24 C 2.459639 6.863789 8.777029 5.388012 5.521764 25 C 6.526654 1.322102 1.355286 12.089943 4.072597 26 C 3.738949 8.063269 9.888803 4.831451 6.811544 27 C 2.839511 6.681083 8.776528 4.833390 5.579576 28 C 4.876648 8.952107 10.866471 3.508777 7.915600 29 C 4.223788 7.725754 9.861685 3.509797 6.879824 30 C 5.069494 8.800596 10.853509 2.596070 7.944413 31 C 6.473673 9.958396 12.036896 1.157859 9.274104 32 H 3.328334 4.935356 5.914337 10.939698 2.141182 33 H 3.021869 2.719773 4.205543 9.465237 2.158579 34 H 3.983167 3.302077 3.914872 11.045190 2.200462 35 H 2.745698 5.332779 7.092687 9.261809 2.808154 36 H 4.029907 5.488418 6.788919 11.017039 2.767010 37 H 3.216614 6.408055 7.849719 10.085617 3.494074 38 H 3.793315 2.056058 4.155099 9.725315 1.936521 39 H 5.212223 3.584643 4.916189 11.443641 2.722620 40 H 7.580830 5.773877 5.178945 15.045207 4.715652 41 H 7.524698 5.210723 5.614578 13.910552 4.717539 42 H 6.390497 3.226154 2.154150 13.049848 3.916025 43 H 3.357917 7.318853 8.665018 7.727037 5.768931 44 H 7.261533 2.101835 2.150317 12.339709 4.910936 45 H 4.091762 8.458421 10.125683 5.636079 7.098659 46 H 2.465320 5.913204 8.071534 5.653778 4.793294 47 H 5.842037 9.910714 11.762715 3.486958 8.898070 48 H 4.859234 7.871092 10.070559 3.488244 7.212914 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393397 3.851138 4.491655 17 C 3.545279 3.662694 1.395439 3.581505 4.887164 18 C 3.670316 4.413638 5.877775 4.268769 2.216169 19 C 4.441952 4.372846 2.449437 4.864487 5.826601 20 C 4.719828 4.818153 2.436562 4.643413 6.142649 21 C 4.797949 2.528502 3.431298 6.004314 5.389250 22 C 3.914220 4.497987 6.158668 4.777194 2.434920 23 C 5.055964 5.075965 2.789396 5.168418 6.510609 24 C 4.938171 5.557750 7.015991 5.309530 3.584436 25 C 5.598192 3.472856 4.011131 6.515052 6.178055 26 C 6.158345 6.705478 8.314002 6.566639 4.720263 27 C 5.220265 5.804052 7.018254 5.359199 4.124495 28 C 7.352373 7.842414 9.418108 7.639634 5.970765 29 C 6.583372 7.084625 8.291868 6.625590 5.510189 30 C 7.534128 8.007000 9.407911 7.664509 6.299916 31 C 8.917969 9.344195 10.716216 8.976321 7.720202 32 H 1.095212 2.810897 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638500 34 H 2.721008 1.089966 2.898342 4.204261 3.024640 35 H 2.159029 4.166128 3.517011 1.090422 2.733230 36 H 2.170126 4.240025 2.695086 1.092390 3.442962 37 H 2.162588 4.697375 4.012195 1.092042 2.723505 38 H 3.226430 2.446551 2.690528 3.761481 3.748608 39 H 3.728871 3.918103 2.132586 3.568131 4.905857 40 H 5.161323 5.044253 3.425975 5.658813 6.477106 41 H 5.600213 5.738208 3.423517 5.337445 6.997308 42 H 4.941242 2.861602 3.750756 6.231753 5.522244 43 H 4.949314 5.355864 7.154969 5.826327 3.494614 44 H 6.457977 4.455881 4.798661 7.242035 7.036859 45 H 6.334386 6.879573 8.581738 6.861435 4.839878 46 H 4.573015 5.191717 6.164959 4.615548 3.722035 47 H 8.290730 8.752547 10.406929 8.609117 6.866843 48 H 7.054405 7.519969 8.542385 6.965660 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398071 4.190139 6.857580 4.126775 4.810194 22 C 6.645753 7.245283 1.368252 8.000836 8.518342 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744992 1.475048 9.253363 9.116280 25 C 4.530518 4.160736 7.376253 5.128553 4.793527 26 C 9.120745 9.105980 2.508358 10.482706 10.472967 27 C 8.091298 7.513270 2.483404 9.388918 8.886499 28 C 10.315661 10.099420 3.779040 11.669338 11.478150 29 C 9.414260 8.684316 3.762842 10.693707 10.045160 30 C 10.446902 9.911027 4.266837 11.764978 11.284584 31 C 11.800690 11.136583 5.705032 13.103471 12.499009 32 H 2.764790 3.838778 4.315548 3.982452 4.802756 33 H 4.122620 4.471434 3.646391 5.449179 5.723256 34 H 2.942621 4.212118 4.664346 4.231376 5.212353 35 H 4.562682 3.779970 4.065105 5.580954 4.942167 36 H 3.396566 2.952245 5.333820 4.171885 3.800958 37 H 4.583015 4.585401 4.292713 5.540186 5.537594 38 H 3.965338 2.860473 4.912189 5.016840 4.174292 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330014 4.696219 7.080722 3.993387 5.207643 43 H 7.560507 8.280087 2.212981 8.906820 9.541349 44 H 5.405003 4.680714 8.118799 5.875289 5.197047 45 H 9.245231 9.498288 2.735604 10.610034 10.839690 46 H 7.320694 6.546637 2.670843 8.573772 7.909257 47 H 11.252730 11.133500 4.656008 12.615143 12.510776 48 H 9.752973 8.767683 4.633069 10.977082 10.094093 21 22 23 24 25 21 C 0.000000 22 C 6.826689 0.000000 23 C 4.758894 8.821422 0.000000 24 C 7.918234 2.537392 9.766433 0.000000 25 C 2.090236 7.695719 5.221090 8.150178 0.000000 26 C 9.003373 3.025038 11.070240 1.401045 9.316735 27 C 8.078571 3.766071 9.710868 1.400616 7.961482 28 C 10.076512 4.406672 12.172459 2.421670 10.187079 29 C 9.257029 4.947780 10.945533 2.421381 8.959774 30 C 10.190556 5.204644 12.115771 2.791943 10.024390 31 C 11.451336 6.618712 13.392888 4.230154 11.141220 32 H 4.771630 4.231917 4.832362 5.696926 5.925472 33 H 3.247472 3.810831 6.103119 4.673974 3.887819 34 H 2.644022 4.430044 5.190931 5.953019 4.134144 35 H 6.319798 4.864807 5.706905 4.855059 6.508464 36 H 5.987897 5.799204 4.310924 6.371329 6.459713 37 H 6.876779 4.681366 5.933984 5.332528 7.535311 38 H 3.771919 5.618750 5.064304 5.613387 3.253617 39 H 4.686690 7.215976 3.373129 7.353763 4.248585 40 H 4.576578 8.516315 2.162656 9.981158 5.824616 41 H 5.648897 9.387093 2.140922 9.782583 5.311044 42 H 1.081176 6.848231 4.882589 8.255993 3.151150 43 H 7.545305 1.079838 9.791171 2.941992 8.480729 44 H 3.134362 8.546861 5.754866 8.764120 1.080414 45 H 9.151806 2.730057 11.315512 2.161485 9.687359 46 H 7.431151 4.028045 8.798795 2.145881 7.197774 47 H 10.952666 5.071803 13.167737 3.406368 11.125358 48 H 9.584055 5.889876 11.097346 3.406282 9.060824 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148993 8.075955 7.527909 8.390403 33 H 5.777851 4.945352 6.873921 6.188566 7.049722 34 H 6.985813 6.416494 8.216180 7.736855 8.546345 35 H 6.174876 4.652206 7.114079 5.834941 6.967784 36 H 7.647691 6.341401 8.703450 7.575821 8.671489 37 H 6.463121 5.534468 7.556026 6.774818 7.691218 38 H 6.953302 5.251459 7.813080 6.339490 7.545528 39 H 8.744633 6.942989 9.630139 8.022085 9.308758 40 H 11.152243 10.223571 12.387285 11.555184 12.571279 41 H 11.163647 9.422906 12.095391 10.502761 11.794629 42 H 9.271316 8.578415 10.424484 9.811891 10.669326 43 H 2.918960 4.303480 4.249727 5.302150 5.278853 44 H 9.937168 8.431342 10.706456 9.320237 10.423616 45 H 1.084642 3.403609 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374529 3.334601 0.000000 34 H 9.924502 2.566979 1.782948 0.000000 35 H 8.216360 3.061722 4.256664 4.694779 0.000000 36 H 9.955448 2.505354 4.743358 4.526530 1.777876 37 H 9.003817 2.489527 4.906079 4.832814 1.774883 38 H 8.724897 4.038435 2.560072 3.504349 3.444074 39 H 10.465603 4.291179 4.512844 4.671380 3.443199 40 H 13.936260 4.519378 6.127593 4.697636 6.468637 41 H 12.945115 5.776043 6.578450 6.220286 5.492455 42 H 11.977031 4.679767 3.639216 2.536353 6.705803 43 H 6.621321 5.168725 4.626636 5.191931 5.927364 44 H 11.451969 6.865455 4.777048 5.185851 7.122924 45 H 4.587884 6.828330 5.988059 6.993189 6.630773 46 H 4.602633 5.585735 4.437654 5.914262 3.810999 47 H 2.673017 8.952832 7.771449 9.058243 8.129084 48 H 2.673021 8.063410 6.671863 8.275738 6.063605 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077629 4.621780 2.399867 0.000000 40 H 4.995297 6.212453 5.991683 4.955479 0.000000 41 H 4.453624 6.224438 4.735087 2.503623 4.296627 42 H 6.210609 6.993509 4.582482 5.349832 4.205911 43 H 6.844188 5.659183 6.596714 8.270926 9.355831 44 H 7.145225 8.296216 3.771410 4.611056 6.599780 45 H 7.949015 6.662796 7.476496 9.249032 11.191690 46 H 5.522685 4.943169 4.327170 5.919773 9.460102 47 H 9.684740 8.462111 8.848608 10.690276 13.295997 48 H 7.829911 7.198212 6.429602 8.000154 11.895199 41 42 43 44 45 41 H 0.000000 42 H 6.132225 0.000000 43 H 10.429070 7.498197 0.000000 44 H 5.515647 4.167306 9.335138 0.000000 45 H 11.601649 9.297639 2.271431 10.387087 0.000000 46 H 8.400214 7.998468 4.771067 7.636350 4.294261 47 H 13.148881 11.253864 4.707474 11.655057 2.462725 48 H 10.447380 10.229868 6.321814 9.306382 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4473922764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3141 600. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000002997 -0.000001716 2 9 0.000000284 -0.000002439 -0.000000519 3 9 -0.000000032 0.000001250 -0.000000303 4 8 -0.000000170 0.000001475 0.000000671 5 7 -0.000000253 -0.000001151 0.000002658 6 7 -0.000000122 -0.000000201 -0.000001241 7 7 -0.000000512 -0.000000075 0.000003378 8 7 -0.000000341 -0.000001584 0.000004717 9 7 -0.000000301 0.000002726 0.000000142 10 6 0.000000030 0.000000067 -0.000000090 11 6 0.000000138 -0.000000402 -0.000001693 12 6 0.000000186 -0.000001445 0.000001287 13 6 -0.000000053 0.000000336 0.000000200 14 6 0.000000073 0.000000997 -0.000002846 15 6 0.000000301 -0.000001190 -0.000001797 16 6 0.000000209 -0.000000839 -0.000000539 17 6 -0.000000263 0.000001916 0.000000145 18 6 0.000000351 -0.000001030 -0.000001182 19 6 0.000000029 -0.000000625 -0.000000507 20 6 -0.000000078 0.000002250 0.000000069 21 6 0.000000082 -0.000001621 0.000003664 22 6 0.000000299 -0.000002833 -0.000001690 23 6 -0.000000218 0.000000902 -0.000000122 24 6 0.000000111 -0.000000326 -0.000000987 25 6 0.000000094 0.000000414 0.000005087 26 6 0.000000143 -0.000001069 -0.000001295 27 6 -0.000000029 0.000001311 -0.000000565 28 6 0.000000073 -0.000000325 -0.000001001 29 6 -0.000000196 0.000002073 -0.000000192 30 6 -0.000000128 0.000001285 -0.000000410 31 6 -0.000000124 0.000002078 -0.000000180 32 1 0.000000237 -0.000001405 -0.000002081 33 1 0.000000016 -0.000001379 0.000001553 34 1 0.000000159 -0.000002600 0.000000806 35 1 -0.000000044 0.000001984 -0.000002362 36 1 0.000000047 0.000001457 -0.000002902 37 1 0.000000205 0.000000658 -0.000004044 38 1 -0.000000290 0.000001529 0.000001710 39 1 -0.000000298 0.000002894 0.000000436 40 1 0.000000205 -0.000001618 -0.000000710 41 1 -0.000000345 0.000003432 0.000000294 42 1 0.000000114 -0.000003143 0.000002907 43 1 0.000000453 -0.000003721 -0.000001600 44 1 -0.000000476 0.000001013 0.000005760 45 1 0.000000331 -0.000002323 -0.000001677 46 1 -0.000000166 0.000001921 -0.000000299 47 1 0.000000165 -0.000000954 -0.000001161 48 1 -0.000000309 0.000003325 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001585 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 0.000000075 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 64 DE= 3.00D-11 DEPred=-4.03D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00105 0.00276 0.00382 0.00502 0.00568 Eigenvalues --- 0.00911 0.00961 0.01285 0.01440 0.01512 Eigenvalues --- 0.01636 0.01850 0.01953 0.02088 0.02104 Eigenvalues --- 0.02147 0.02154 0.02183 0.02187 0.02198 Eigenvalues --- 0.02205 0.02211 0.02215 0.02234 0.02243 Eigenvalues --- 0.02264 0.02273 0.02281 0.02321 0.02494 Eigenvalues --- 0.02507 0.02630 0.02736 0.02814 0.04030 Eigenvalues --- 0.04881 0.05176 0.05218 0.05590 0.05645 Eigenvalues --- 0.05721 0.05744 0.06030 0.06709 0.07057 Eigenvalues --- 0.07688 0.08280 0.08387 0.09262 0.12571 Eigenvalues --- 0.14448 0.14965 0.15832 0.15942 0.15983 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16016 0.16080 0.16195 0.16312 0.17091 Eigenvalues --- 0.17644 0.19542 0.20657 0.21387 0.22056 Eigenvalues --- 0.22475 0.22757 0.23411 0.23955 0.24043 Eigenvalues --- 0.24388 0.24494 0.24918 0.24965 0.25048 Eigenvalues --- 0.25358 0.25596 0.25977 0.26972 0.27707 Eigenvalues --- 0.28281 0.29193 0.29532 0.30700 0.31568 Eigenvalues --- 0.32677 0.33153 0.33953 0.34117 0.34468 Eigenvalues --- 0.34560 0.34575 0.34674 0.34973 0.35188 Eigenvalues --- 0.35434 0.35476 0.35502 0.35554 0.35632 Eigenvalues --- 0.35674 0.35727 0.35923 0.36085 0.36292 Eigenvalues --- 0.37132 0.39810 0.40696 0.42354 0.42478 Eigenvalues --- 0.43009 0.43282 0.44570 0.45973 0.46335 Eigenvalues --- 0.46722 0.46836 0.47364 0.47514 0.47644 Eigenvalues --- 0.48047 0.49005 0.49849 0.50579 0.52651 Eigenvalues --- 0.53139 0.53284 0.54726 0.56929 0.60973 Eigenvalues --- 0.63958 0.65921 1.29296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.09908767D-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: 0.50920 0.49080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 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1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 -0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 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0.00000 -0.00001 -0.81315 D7 1.30981 0.00000 -0.00001 0.00000 -0.00001 1.30980 D8 3.02884 0.00000 0.00001 0.00000 0.00001 3.02886 D9 0.01459 0.00000 0.00000 -0.00000 0.00000 0.01459 D10 -1.02102 0.00000 0.00001 -0.00000 0.00001 -1.02101 D11 1.05512 0.00000 0.00001 0.00000 0.00001 1.05512 D12 3.12545 0.00000 0.00001 0.00000 0.00001 3.12546 D13 1.96436 0.00000 0.00002 0.00000 0.00002 1.96438 D14 -2.24269 0.00000 0.00002 0.00000 0.00002 -2.24267 D15 -0.17236 0.00000 0.00002 0.00000 0.00002 -0.17233 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 -0.00000 -0.00000 3.12741 D18 -3.01882 -0.00000 -0.00001 -0.00000 -0.00001 -3.01883 D19 0.12908 -0.00000 -0.00001 -0.00000 -0.00001 0.12907 D20 -0.00429 -0.00000 0.00000 -0.00000 0.00000 -0.00429 D21 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 -0.00000 0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 -0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 -0.00000 0.00000 -0.00000 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95428 -0.00000 -0.00003 0.00000 -0.00003 -2.95431 D90 0.18749 -0.00000 -0.00003 0.00000 -0.00003 0.18746 D91 0.19619 -0.00000 -0.00003 0.00000 -0.00003 0.19616 D92 -2.94522 -0.00000 -0.00003 0.00000 -0.00003 -2.94525 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02234 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 -0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.138374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560145 2.612006 2 9 0 -3.552211 -0.911035 1.745664 3 9 0 -6.943074 -0.983038 -1.477804 4 8 0 -0.785009 0.298131 -1.230227 5 7 0 -2.192983 2.003645 0.779015 6 7 0 1.566532 -1.041454 0.239810 7 7 0 -1.985864 2.739949 -0.332038 8 7 0 -3.815950 3.469105 0.763753 9 7 0 8.688774 0.796590 -1.724861 10 6 0 -1.505401 -0.183544 -0.122287 11 6 0 -0.868996 -1.543429 0.285289 12 6 0 -1.379014 0.831674 1.039057 13 6 0 -2.976900 -0.398786 -0.489384 14 6 0 -0.780943 -2.493037 -0.912052 15 6 0 0.495680 -1.356663 0.897393 16 6 0 -3.934028 -0.757214 0.457711 17 6 0 -3.423580 -0.245653 -1.802502 18 6 0 2.664847 -0.936504 1.069395 19 6 0 -5.270649 -0.959324 0.161965 20 6 0 -4.756599 -0.439911 -2.153059 21 6 0 -3.293486 2.441128 1.410248 22 6 0 2.410089 -1.179613 2.391557 23 6 0 -5.655597 -0.793376 -1.159918 24 6 0 3.969122 -0.574431 0.483276 25 6 0 -2.982706 3.607688 -0.296105 26 6 0 5.153932 -0.668074 1.225153 27 6 0 4.027192 -0.127049 -0.842697 28 6 0 6.370079 -0.314328 0.662823 29 6 0 5.239207 0.227676 -1.415828 30 6 0 6.414214 0.136006 -0.662041 31 6 0 7.674194 0.501960 -1.251091 32 1 0 -1.523721 -1.975475 1.049594 33 1 0 -0.333121 1.138593 1.117543 34 1 0 -1.706393 0.406858 1.987940 35 1 0 -0.117203 -2.072669 -1.668200 36 1 0 -1.769030 -2.648664 -1.351121 37 1 0 -0.384583 -3.459318 -0.593063 38 1 0 -1.019286 1.235608 -1.346955 39 1 0 -2.698135 0.024347 -2.560899 40 1 0 -5.980149 -1.232959 0.932572 41 1 0 -5.100872 -0.322016 -3.173285 42 1 0 -3.660558 1.989030 2.321186 43 1 0 3.088551 -1.148524 3.231064 44 1 0 -3.105044 4.364409 -1.057485 45 1 0 5.132289 -1.031815 2.246756 46 1 0 3.108894 -0.059901 -1.414109 47 1 0 7.285558 -0.389870 1.238613 48 1 0 5.282076 0.576238 -2.441595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733004 4.679089 0.000000 4 O 4.536150 4.239743 6.294796 0.000000 5 N 4.972943 3.358165 6.047881 2.988013 0.000000 6 N 2.561387 5.337241 8.681417 3.079812 4.867990 7 N 5.886519 4.483299 6.304549 2.865531 1.348881 8 N 7.040637 4.496591 5.884306 4.818468 2.186739 9 N 9.346852 12.837532 15.734763 9.499772 11.231162 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349564 2.386460 3.818173 12 C 3.568454 2.873868 6.370756 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827549 14 C 3.954430 4.152844 6.369617 2.809248 5.007366 15 C 1.745486 4.159756 7.817685 2.984171 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216645 3.612307 3.610541 2.754134 3.638397 18 C 2.535675 6.253783 9.939946 4.325979 5.685711 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368814 4.107621 2.351941 4.143653 4.597842 21 C 5.815148 3.378823 5.777997 4.225754 1.341996 22 C 1.715946 6.003194 10.123845 5.050712 5.824233 23 C 7.474332 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633962 11.094539 5.128276 6.686215 25 C 7.007678 4.991194 6.177030 4.081130 2.086264 26 C 4.701166 8.725073 12.399304 6.498728 7.830344 27 C 4.971840 8.047459 11.021924 4.846466 6.772030 28 C 6.076209 9.999022 13.500722 7.426575 8.872008 29 C 6.289648 9.411734 12.242452 6.027486 7.950400 30 C 6.757452 10.306453 13.428882 7.223429 8.924604 31 C 8.191466 11.705096 14.694255 8.461684 10.185164 32 H 2.791067 2.394226 6.061522 3.303417 4.044072 33 H 3.270001 3.867564 7.411384 2.534285 2.078943 34 H 3.209295 2.280917 6.431642 3.349234 2.061067 35 H 4.397432 4.980276 6.914916 2.501695 5.187876 36 H 4.821212 3.973559 5.437011 3.109102 5.134315 37 H 3.894856 4.690124 7.066012 3.832068 5.915816 38 H 5.159954 4.537409 6.326988 0.973331 2.546997 39 H 6.416325 4.488973 4.495267 2.346422 3.915076 40 H 6.945648 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430026 42 H 5.669839 2.958605 5.834417 4.872417 2.128915 43 H 2.452486 6.809004 11.083064 6.082795 6.621429 44 H 7.964803 5.990652 6.595630 4.684764 3.126947 45 H 4.427670 8.699783 12.636816 6.990893 8.063988 46 H 4.900801 7.421517 10.094468 3.914649 6.097370 47 H 6.778662 10.862134 14.497749 8.467736 9.786873 48 H 7.115444 9.888870 12.361817 6.193083 8.263555 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939127 13.027035 0.000000 10 C 3.209968 2.970127 4.411978 10.365814 0.000000 11 C 2.487135 4.469432 5.834292 10.043274 1.555769 12 C 3.581012 2.426866 3.601456 10.440346 1.547696 13 C 4.646237 3.295234 4.151498 11.791661 1.531796 14 C 2.990738 5.401147 6.896863 10.057725 2.546041 15 C 1.295568 4.944875 6.472715 8.867892 2.533827 16 C 5.512207 4.080342 4.239030 12.903993 2.561977 17 C 5.450280 3.625342 4.532002 12.157360 2.550762 18 C 1.380407 6.091751 7.842419 6.862884 4.402047 19 C 6.838117 4.971767 4.699923 14.195380 3.854831 20 C 6.787463 4.593974 4.967194 13.508899 3.841881 21 C 6.092461 2.198801 1.321991 12.494317 3.526304 22 C 2.315317 6.488862 7.938758 7.763514 4.758426 23 C 7.360701 5.161076 5.025291 14.443272 4.321192 24 C 2.459639 6.863797 8.777026 5.388013 5.521766 25 C 6.526660 1.322102 1.355286 12.089956 4.072601 26 C 3.738952 8.063260 9.888778 4.831451 6.811540 27 C 2.839508 6.681115 8.776553 4.833391 5.579584 28 C 4.876650 8.952103 10.866450 3.508777 7.915597 29 C 4.223786 7.725786 9.861709 3.509797 6.879831 30 C 5.069494 8.800610 10.853511 2.596070 7.944416 31 C 6.473673 9.958412 12.036899 1.157859 9.274107 32 H 3.328334 4.935352 5.914344 10.939698 2.141181 33 H 3.021870 2.719777 4.205538 9.465242 2.158579 34 H 3.983166 3.302077 3.914871 11.045192 2.200462 35 H 2.745699 5.332778 7.092699 9.261807 2.808154 36 H 4.029907 5.488415 6.788937 11.017037 2.767011 37 H 3.216612 6.408053 7.849731 10.085610 3.494075 38 H 3.793321 2.056058 4.155109 9.725326 1.936520 39 H 5.212225 3.584640 4.916216 11.443645 2.722620 40 H 7.580830 5.773867 5.178963 15.045209 4.715652 41 H 7.524698 5.210718 5.614614 13.910555 4.717539 42 H 6.390495 3.226154 2.154150 13.049842 3.916037 43 H 3.357917 7.318853 8.665002 7.727040 5.768929 44 H 7.261540 2.101835 2.150317 12.339727 4.910940 45 H 4.091767 8.458398 10.125639 5.636079 7.098652 46 H 2.465314 5.913256 8.071581 5.653778 4.793308 47 H 5.842040 9.910700 11.762680 3.486958 8.898065 48 H 4.859231 7.871140 10.070602 3.488244 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491655 17 C 3.545278 3.662695 1.395439 3.581503 4.887164 18 C 3.670316 4.413636 5.877776 4.268770 2.216169 19 C 4.441952 4.372846 2.449437 4.864488 5.826600 20 C 4.719826 4.818155 2.436562 4.643411 6.142648 21 C 4.797956 2.528503 3.431317 6.004326 5.389250 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055962 5.075967 2.789396 5.168417 6.510608 24 C 4.938171 5.557750 7.015992 5.309530 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178056 26 C 6.158348 6.705465 8.314000 6.566649 4.720265 27 C 5.220263 5.804069 7.018261 5.359186 4.124493 28 C 7.352375 7.842405 9.418107 7.639641 5.970766 29 C 6.583370 7.084640 8.291874 6.625577 5.510188 30 C 7.534128 8.007003 9.407914 7.664506 6.299916 31 C 8.917969 9.344199 10.716219 8.976319 7.720203 32 H 1.095212 2.810896 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024637 35 H 2.159029 4.166127 3.517010 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690525 3.761481 3.748611 39 H 3.728869 3.918104 2.132587 3.568129 4.905856 40 H 5.161323 5.044253 3.425975 5.658814 6.477105 41 H 5.600211 5.738210 3.423518 5.337442 6.997307 42 H 4.941251 2.861602 3.750781 6.231768 5.522242 43 H 4.949314 5.355858 7.154966 5.826329 3.494613 44 H 6.457981 4.455882 4.798665 7.242041 7.036862 45 H 6.334392 6.879550 8.581733 6.861455 4.839882 46 H 4.573009 5.191748 6.164969 4.615522 3.722032 47 H 8.290733 8.752531 10.406925 8.609129 6.866845 48 H 7.054401 7.519994 8.542394 6.965641 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398090 4.190164 6.857573 4.126797 4.810223 22 C 6.645750 7.245281 1.368252 8.000833 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744993 1.475048 9.253364 9.116280 25 C 4.530521 4.160749 7.376254 5.128558 4.793541 26 C 9.120742 9.105979 2.508359 10.482704 10.472966 27 C 8.091303 7.513275 2.483405 9.388923 8.886502 28 C 10.315659 10.099420 3.779041 11.669336 11.478150 29 C 9.414265 8.684321 3.762842 10.693711 10.045164 30 C 10.446903 9.911029 4.266838 11.764980 11.284586 31 C 11.800692 11.136586 5.705032 13.103473 12.499011 32 H 2.764790 3.838776 4.315548 3.982451 4.802754 33 H 4.122619 4.471435 3.646389 5.449180 5.723257 34 H 2.942621 4.212119 4.664342 4.231377 5.212355 35 H 4.562683 3.779968 4.065107 5.580954 4.942164 36 H 3.396568 2.952244 5.333822 4.171886 3.800956 37 H 4.583017 4.585400 4.292713 5.540187 5.537592 38 H 3.965335 2.860470 4.912194 5.016837 4.174288 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330042 4.696250 7.080711 3.993422 5.207680 43 H 7.560504 8.280085 2.212981 8.906816 9.541346 44 H 5.405003 4.680725 8.118802 5.875290 5.197058 45 H 9.245225 9.498286 2.735605 10.610030 10.839688 46 H 7.320703 6.546645 2.670843 8.573780 7.909263 47 H 11.252726 11.133499 4.656008 12.615140 12.510775 48 H 9.752981 8.767690 4.633069 10.977089 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826675 0.000000 23 C 4.758922 8.821419 0.000000 24 C 7.918228 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221100 8.150181 0.000000 26 C 9.003348 3.025037 11.070239 1.401045 9.316718 27 C 8.078590 3.766073 9.710871 1.400617 7.961513 28 C 10.076491 4.406672 12.172458 2.421670 10.187067 29 C 9.257047 4.947782 10.945537 2.421382 8.959805 30 C 10.190555 5.204645 12.115773 2.791943 10.024399 31 C 11.451336 6.618713 13.392891 4.230154 11.141232 32 H 4.771637 4.231917 4.832359 5.696926 5.925475 33 H 3.247466 3.810825 6.103120 4.673974 3.887818 34 H 2.644021 4.430036 5.190932 5.953017 4.134144 35 H 6.319808 4.864810 5.706904 4.855061 6.508472 36 H 5.987914 5.799205 4.310923 6.371330 6.459722 37 H 6.876790 4.681368 5.933983 5.332526 7.535317 38 H 3.771927 5.618752 5.064301 5.613394 3.253624 39 H 4.686713 7.215975 3.373129 7.353764 4.248601 40 H 4.576598 8.516312 2.162656 9.981158 5.824618 41 H 5.648927 9.387091 2.140922 9.782584 5.311061 42 H 1.081176 6.848211 4.882627 8.255983 3.151150 43 H 7.545288 1.079838 9.791168 2.941993 8.480721 44 H 3.134362 8.546857 5.754872 8.764126 1.080414 45 H 9.151763 2.730053 11.315510 2.161486 9.687325 46 H 7.431191 4.028048 8.798801 2.145881 7.197828 47 H 10.952633 5.071801 13.167735 3.406368 11.125334 48 H 9.584090 5.889879 11.097352 3.406282 9.060874 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527907 8.390403 33 H 5.777835 4.945373 6.873910 6.188584 7.049725 34 H 6.985799 6.416507 8.216170 7.736867 8.546346 35 H 6.174888 4.652193 7.114088 5.834929 6.967783 36 H 7.647701 6.341390 8.703458 7.575810 8.671487 37 H 6.463135 5.534447 7.556035 6.774798 7.691213 38 H 6.953299 5.251480 7.813080 6.339511 7.545538 39 H 8.744633 6.942994 9.630139 8.022090 9.308761 40 H 11.152240 10.223575 12.387282 11.555189 12.571280 41 H 11.163648 9.422909 12.095391 10.502764 11.794632 42 H 9.271285 8.578429 10.424457 9.811904 10.669319 43 H 2.918957 4.303485 4.249726 5.302155 5.278856 44 H 9.937153 8.431377 10.706447 9.320274 10.423629 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374534 3.334601 0.000000 34 H 9.924504 2.566977 1.782948 0.000000 35 H 8.216359 3.061722 4.256663 4.694778 0.000000 36 H 9.955446 2.505353 4.743358 4.526530 1.777876 37 H 9.003811 2.489528 4.906078 4.832813 1.774882 38 H 8.724907 4.038435 2.560075 3.504350 3.444074 39 H 10.465606 4.291177 4.512845 4.671382 3.443196 40 H 13.936262 4.519377 6.127593 4.697636 6.468637 41 H 12.945118 5.776040 6.578452 6.220288 5.492452 42 H 11.977025 4.679777 3.639208 2.536352 6.705815 43 H 6.621323 5.168724 4.626631 5.191923 5.927367 44 H 11.451985 6.865457 4.777049 5.185851 7.122931 45 H 4.587883 6.828336 5.988030 6.993164 6.630793 46 H 4.602633 5.585730 4.437692 5.914287 3.810970 47 H 2.673017 8.952835 7.771430 9.058225 8.129098 48 H 2.673021 8.063406 6.671892 8.275758 6.063585 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077627 4.621777 2.399864 0.000000 40 H 4.995298 6.212455 5.991680 4.955479 0.000000 41 H 4.453622 6.224435 4.735084 2.503623 4.296627 42 H 6.210630 6.993522 4.582491 5.349859 4.205944 43 H 6.844189 5.659185 6.596716 8.270925 9.355827 44 H 7.145233 8.296222 3.771416 4.611070 6.599779 45 H 7.949033 6.662824 7.476486 9.249031 11.191685 46 H 5.522662 4.943130 4.327207 5.919781 9.460109 47 H 9.684752 8.462128 8.848602 10.690275 13.295993 48 H 7.829893 7.198181 6.429632 8.000162 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132263 0.000000 43 H 10.429067 7.498173 0.000000 44 H 5.515661 4.167306 9.335133 0.000000 45 H 11.601649 9.297591 2.271420 10.387055 0.000000 46 H 8.400218 7.998501 4.771073 7.636408 4.294261 47 H 13.148881 11.253825 4.707471 11.655035 2.462724 48 H 10.447385 10.229895 6.321820 9.306438 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468318956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3356 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2293 2157. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000389 -0.000003118 -0.000001885 2 9 0.000000250 -0.000002414 -0.000000653 3 9 -0.000000108 0.000001239 -0.000000302 4 8 -0.000000173 0.000001461 0.000000569 5 7 0.000000015 -0.000001090 0.000002568 6 7 0.000000126 -0.000000184 -0.000001271 7 7 -0.000000321 0.000000159 0.000003914 8 7 -0.000000368 -0.000001111 0.000004639 9 7 -0.000000195 0.000002752 0.000000077 10 6 -0.000000027 0.000000026 0.000000090 11 6 0.000000167 -0.000000431 -0.000001646 12 6 0.000000013 -0.000001272 0.000001322 13 6 -0.000000070 0.000000320 -0.000000022 14 6 0.000000084 0.000001011 -0.000002818 15 6 0.000000134 -0.000001112 -0.000001574 16 6 0.000000130 -0.000000871 -0.000000352 17 6 -0.000000155 0.000001901 0.000000252 18 6 0.000000245 -0.000001125 -0.000001286 19 6 0.000000143 -0.000000621 -0.000000428 20 6 -0.000000216 0.000002229 0.000000102 21 6 0.000000153 -0.000002133 0.000003485 22 6 0.000000376 -0.000002708 -0.000001672 23 6 -0.000000087 0.000000944 -0.000000225 24 6 0.000000029 -0.000000314 -0.000001048 25 6 -0.000000210 0.000000067 0.000004809 26 6 0.000000199 -0.000001129 -0.000001308 27 6 -0.000000050 0.000001346 -0.000000472 28 6 0.000000151 -0.000000317 -0.000001162 29 6 -0.000000078 0.000002131 -0.000000099 30 6 0.000000030 0.000001300 -0.000000465 31 6 -0.000000507 0.000001998 0.000000022 32 1 0.000000266 -0.000001404 -0.000002117 33 1 0.000000008 -0.000001431 0.000001533 34 1 0.000000194 -0.000002568 0.000000784 35 1 -0.000000031 0.000001996 -0.000002390 36 1 0.000000040 0.000001477 -0.000002908 37 1 0.000000193 0.000000667 -0.000004039 38 1 -0.000000247 0.000001515 0.000001713 39 1 -0.000000299 0.000002883 0.000000439 40 1 0.000000184 -0.000001614 -0.000000716 41 1 -0.000000341 0.000003439 0.000000292 42 1 0.000000047 -0.000003150 0.000002999 43 1 0.000000442 -0.000003710 -0.000001608 44 1 -0.000000474 0.000001034 0.000005767 45 1 0.000000329 -0.000002408 -0.000001697 46 1 -0.000000164 0.000001982 -0.000000283 47 1 0.000000126 -0.000001020 -0.000001196 48 1 -0.000000342 0.000003384 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001587 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 0.000000074 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 65 DE= -5.00D-12 DEPred=-3.14D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00228 0.00256 0.00327 0.00488 0.00567 Eigenvalues --- 0.00917 0.00959 0.01268 0.01440 0.01511 Eigenvalues --- 0.01643 0.01851 0.01951 0.02087 0.02103 Eigenvalues --- 0.02146 0.02155 0.02180 0.02187 0.02198 Eigenvalues --- 0.02205 0.02210 0.02216 0.02234 0.02243 Eigenvalues --- 0.02262 0.02273 0.02281 0.02321 0.02489 Eigenvalues --- 0.02506 0.02631 0.02740 0.02808 0.04031 Eigenvalues --- 0.04884 0.05138 0.05222 0.05491 0.05618 Eigenvalues --- 0.05644 0.05733 0.06002 0.06627 0.07043 Eigenvalues --- 0.07711 0.08277 0.08381 0.09255 0.12566 Eigenvalues --- 0.14330 0.14818 0.15780 0.15936 0.15983 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16017 0.16078 0.16196 0.16287 0.17081 Eigenvalues --- 0.17669 0.19480 0.20567 0.21281 0.22053 Eigenvalues --- 0.22455 0.22735 0.23404 0.23937 0.24022 Eigenvalues --- 0.24369 0.24509 0.24916 0.24954 0.25051 Eigenvalues --- 0.25350 0.25590 0.25974 0.26951 0.27706 Eigenvalues --- 0.28181 0.29184 0.29539 0.30692 0.31573 Eigenvalues --- 0.32589 0.32978 0.33983 0.34106 0.34455 Eigenvalues --- 0.34563 0.34575 0.34684 0.34974 0.35188 Eigenvalues --- 0.35420 0.35474 0.35502 0.35548 0.35630 Eigenvalues --- 0.35676 0.35726 0.35924 0.36083 0.36296 Eigenvalues --- 0.37083 0.39757 0.40676 0.42357 0.42463 Eigenvalues --- 0.42965 0.43213 0.44497 0.45955 0.46322 Eigenvalues --- 0.46718 0.46828 0.47355 0.47514 0.47639 Eigenvalues --- 0.48025 0.48835 0.49848 0.50573 0.52584 Eigenvalues --- 0.53062 0.53255 0.54699 0.56926 0.60909 Eigenvalues --- 0.63835 0.65849 1.29239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.18578071D-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: 0.43095 0.56905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 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D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.501863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560128 2.612010 2 9 0 -3.552212 -0.911032 1.745665 3 9 0 -6.943072 -0.983051 -1.477805 4 8 0 -0.785009 0.298131 -1.230228 5 7 0 -2.192988 2.003647 0.779010 6 7 0 1.566532 -1.041452 0.239811 7 7 0 -1.985874 2.739946 -0.332046 8 7 0 -3.815952 3.469109 0.763751 9 7 0 8.688777 0.796580 -1.724861 10 6 0 -1.505401 -0.183543 -0.122288 11 6 0 -0.868995 -1.543427 0.285293 12 6 0 -1.379016 0.831678 1.039054 13 6 0 -2.976900 -0.398787 -0.489385 14 6 0 -0.780942 -2.493037 -0.912046 15 6 0 0.495680 -1.356657 0.897396 16 6 0 -3.934028 -0.757215 0.457711 17 6 0 -3.423579 -0.245659 -1.802503 18 6 0 2.664847 -0.936498 1.069397 19 6 0 -5.270648 -0.959328 0.161964 20 6 0 -4.756598 -0.439921 -2.153060 21 6 0 -3.293486 2.441135 1.410248 22 6 0 2.410089 -1.179600 2.391559 23 6 0 -5.655596 -0.793385 -1.159919 24 6 0 3.969123 -0.574429 0.483277 25 6 0 -2.982712 3.607688 -0.296111 26 6 0 5.153937 -0.668104 1.225144 27 6 0 4.027190 -0.127018 -0.842686 28 6 0 6.370084 -0.314362 0.662813 29 6 0 5.239205 0.227705 -1.415818 30 6 0 6.414216 0.136002 -0.662041 31 6 0 7.674196 0.501953 -1.251090 32 1 0 -1.523720 -1.975470 1.049598 33 1 0 -0.333124 1.138598 1.117539 34 1 0 -1.706395 0.406864 1.987938 35 1 0 -0.117202 -2.072670 -1.668196 36 1 0 -1.769028 -2.648668 -1.351114 37 1 0 -0.384579 -3.459317 -0.593055 38 1 0 -1.019289 1.235607 -1.346960 39 1 0 -2.698135 0.024340 -2.560901 40 1 0 -5.980148 -1.232963 0.932572 41 1 0 -5.100870 -0.322030 -3.173287 42 1 0 -3.660553 1.989041 2.321189 43 1 0 3.088551 -1.148506 3.231066 44 1 0 -3.105054 4.364406 -1.057493 45 1 0 5.132296 -1.031871 2.246737 46 1 0 3.108888 -0.059845 -1.414091 47 1 0 7.285566 -0.389930 1.238595 48 1 0 5.282072 0.576290 -2.441576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536148 4.239743 6.294796 0.000000 5 N 4.972938 3.358164 6.047882 2.988013 0.000000 6 N 2.561388 5.337241 8.681416 3.079812 4.867992 7 N 5.886516 4.483295 6.304545 2.865530 1.348881 8 N 7.040631 4.496593 5.884317 4.818471 2.186739 9 N 9.346851 12.837534 15.734765 9.499776 11.231170 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568449 2.873867 6.370756 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954431 4.152843 6.369615 2.809249 5.007366 15 C 1.745487 4.159756 7.817685 2.984170 4.305182 16 C 5.219139 1.352134 3.584909 3.725481 3.279758 17 C 6.216643 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253783 9.939946 4.325979 5.685714 19 C 6.529119 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597843 21 C 5.815141 3.378826 5.778008 4.225758 1.341996 22 C 1.715946 6.003194 10.123845 5.050711 5.824233 23 C 7.474331 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633963 11.094540 5.128277 6.686220 25 C 7.007673 4.991193 6.177033 4.081132 2.086264 26 C 4.701167 8.725078 12.399305 6.498734 7.830364 27 C 4.971839 8.047457 11.021924 4.846462 6.772018 28 C 6.076209 9.999027 13.500723 7.426582 8.872027 29 C 6.289647 9.411732 12.242453 6.027484 7.950392 30 C 6.757451 10.306455 13.428883 7.223432 8.924611 31 C 8.191465 11.705097 14.694256 8.461686 10.185171 32 H 2.791067 2.394225 6.061521 3.303417 4.044071 33 H 3.269996 3.867564 7.411385 2.534284 2.078943 34 H 3.209290 2.280917 6.431643 3.349234 2.061067 35 H 4.397434 4.980275 6.914913 2.501696 5.187876 36 H 4.821214 3.973558 5.437008 3.109105 5.134316 37 H 3.894859 4.690124 7.066010 3.832069 5.915816 38 H 5.159952 4.537408 6.326987 0.973331 2.546998 39 H 6.416323 4.488973 4.495267 2.346423 3.915078 40 H 6.945647 2.580627 2.607604 5.831931 4.984156 41 H 8.321794 5.190506 2.589462 4.773546 5.430028 42 H 5.669831 2.958612 5.834434 4.872421 2.128915 43 H 2.452486 6.809004 11.083064 6.082793 6.621427 44 H 7.964799 5.990650 6.595631 4.684767 3.126946 45 H 4.427670 8.699790 12.636816 6.990901 8.064017 46 H 4.900800 7.421511 10.094467 3.914638 6.097342 47 H 6.778662 10.862140 14.497750 8.467745 9.786900 48 H 7.115443 9.888867 12.361818 6.193078 8.263537 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939139 13.027043 0.000000 10 C 3.209969 2.970125 4.411981 10.365816 0.000000 11 C 2.487135 4.469430 5.834295 10.043274 1.555769 12 C 3.581014 2.426866 3.601457 10.440351 1.547696 13 C 4.646238 3.295229 4.151503 11.791664 1.531796 14 C 2.990737 5.401146 6.896867 10.057724 2.546041 15 C 1.295568 4.944876 6.472716 8.867891 2.533827 16 C 5.512207 4.080338 4.239035 12.903995 2.561977 17 C 5.450280 3.625338 4.532011 12.157363 2.550762 18 C 1.380407 6.091756 7.842420 6.862883 4.402048 19 C 6.838117 4.971762 4.699930 14.195382 3.854831 20 C 6.787463 4.593971 4.967205 13.508901 3.841881 21 C 6.092463 2.198801 1.321991 12.494322 3.526307 22 C 2.315317 6.488864 7.938756 7.763513 4.758426 23 C 7.360701 5.161072 5.025301 14.443274 4.321192 24 C 2.459640 6.863805 8.777030 5.388012 5.521767 25 C 6.526664 1.322102 1.355286 12.089967 4.072603 26 C 3.738949 8.063284 9.888798 4.831451 6.811546 27 C 2.839511 6.681105 8.776539 4.833390 5.579582 28 C 4.876649 8.952127 10.866470 3.508777 7.915603 29 C 4.223789 7.725780 9.861698 3.509797 6.879830 30 C 5.069494 8.800621 10.853517 2.596070 7.944418 31 C 6.473673 9.958424 12.036906 1.157859 9.274110 32 H 3.328334 4.935350 5.914345 10.939698 2.141181 33 H 3.021873 2.719779 4.205537 9.465247 2.158579 34 H 3.983167 3.302077 3.914871 11.045196 2.200462 35 H 2.745699 5.332776 7.092703 9.261808 2.808154 36 H 4.029907 5.488413 6.788943 11.017037 2.767012 37 H 3.216609 6.408052 7.849734 10.085606 3.494075 38 H 3.793324 2.056057 4.155112 9.725333 1.936520 39 H 5.212224 3.584638 4.916225 11.443648 2.722621 40 H 7.580830 5.773863 5.178969 15.045210 4.715652 41 H 7.524697 5.210715 5.614626 13.910557 4.717539 42 H 6.390496 3.226154 2.154151 13.049844 3.916041 43 H 3.357917 7.318853 8.664997 7.727037 5.768928 44 H 7.261544 2.101835 2.150317 12.339741 4.910941 45 H 4.091762 8.458432 10.125671 5.636079 7.098660 46 H 2.465320 5.913227 8.071551 5.653778 4.793300 47 H 5.842037 9.910733 11.762711 3.486958 8.898073 48 H 4.859235 7.871122 10.070580 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491655 17 C 3.545278 3.662696 1.395439 3.581502 4.887163 18 C 3.670316 4.413638 5.877776 4.268769 2.216169 19 C 4.441951 4.372846 2.449437 4.864486 5.826600 20 C 4.719825 4.818155 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431324 6.004330 5.389250 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055961 5.075967 2.789396 5.168415 6.510608 24 C 4.938171 5.557753 7.015993 5.309529 3.584436 25 C 5.598197 3.472857 4.011139 6.515061 6.178057 26 C 6.158345 6.705480 8.314004 6.566639 4.720263 27 C 5.220266 5.804060 7.018259 5.359196 4.124495 28 C 7.352373 7.842418 9.418111 7.639632 5.970765 29 C 6.583372 7.084634 8.291873 6.625586 5.510190 30 C 7.534128 8.007007 9.407916 7.664506 6.299916 31 C 8.917969 9.344204 10.716221 8.976318 7.720202 32 H 1.095212 2.810895 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024636 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723504 38 H 3.226432 2.446553 2.690524 3.761482 3.748612 39 H 3.728869 3.918105 2.132587 3.568128 4.905856 40 H 5.161322 5.044253 3.425975 5.658812 6.477105 41 H 5.600210 5.738210 3.423518 5.337440 6.997306 42 H 4.941254 2.861602 3.750790 6.231773 5.522242 43 H 4.949315 5.355857 7.154966 5.826330 3.494614 44 H 6.457981 4.455882 4.798665 7.242043 7.036863 45 H 6.334386 6.879572 8.581738 6.861436 4.839878 46 H 4.573016 5.191726 6.164964 4.615544 3.722035 47 H 8.290730 8.752550 10.406931 8.609115 6.866843 48 H 7.054406 7.519981 8.542392 6.965656 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398096 4.190173 6.857574 4.126806 4.810233 22 C 6.645750 7.245281 1.368252 8.000833 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744993 1.475048 9.253364 9.116281 25 C 4.530521 4.160753 7.376257 5.128559 4.793545 26 C 9.120745 9.105981 2.508358 10.482706 10.472967 27 C 8.091302 7.513274 2.483405 9.388922 8.886502 28 C 10.315663 10.099423 3.779040 11.669339 11.478152 29 C 9.414265 8.684321 3.762842 10.693711 10.045165 30 C 10.446905 9.911031 4.266837 11.764981 11.284588 31 C 11.800694 11.136589 5.705032 13.103475 12.499013 32 H 2.764789 3.838775 4.315548 3.982450 4.802753 33 H 4.122619 4.471435 3.646392 5.449180 5.723257 34 H 2.942622 4.212120 4.664343 4.231378 5.212356 35 H 4.562681 3.779965 4.065108 5.580951 4.942161 36 H 3.396567 2.952244 5.333821 4.171884 3.800954 37 H 4.583017 4.585399 4.292710 5.540186 5.537591 38 H 3.965334 2.860468 4.912197 5.016836 4.174287 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330053 4.696262 7.080710 3.993436 5.207694 43 H 7.560504 8.280084 2.212981 8.906817 9.541346 44 H 5.405002 4.680727 8.118806 5.875289 5.197060 45 H 9.245230 9.498288 2.735604 10.610032 10.839689 46 H 7.320699 6.546642 2.670843 8.573777 7.909261 47 H 11.252731 11.133503 4.656008 12.615144 12.510777 48 H 9.752979 8.767690 4.633069 10.977087 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758932 8.821419 0.000000 24 C 7.918231 2.537392 9.766434 0.000000 25 C 2.090236 7.695713 5.221103 8.150187 0.000000 26 C 9.003365 3.025038 11.070240 1.401045 9.316742 27 C 8.078577 3.766071 9.710871 1.400616 7.961501 28 C 10.076507 4.406673 12.172460 2.421670 10.187090 29 C 9.257037 4.947780 10.945538 2.421381 8.959797 30 C 10.190559 5.204644 12.115775 2.791943 10.024408 31 C 11.451340 6.618712 13.392892 4.230154 11.141242 32 H 4.771639 4.231917 4.832358 5.696926 5.925474 33 H 3.247464 3.810825 6.103121 4.673978 3.887818 34 H 2.644020 4.430036 5.190933 5.953019 4.134144 35 H 6.319812 4.864811 5.706901 4.855061 6.508474 36 H 5.987919 5.799206 4.310921 6.371329 6.459725 37 H 6.876793 4.681367 5.933982 5.332522 7.535319 38 H 3.771930 5.618753 5.064299 5.613399 3.253626 39 H 4.686722 7.215974 3.373129 7.353765 4.248605 40 H 4.576606 8.516312 2.162656 9.981158 5.824619 41 H 5.648939 9.387090 2.140922 9.782584 5.311066 42 H 1.081176 6.848207 4.882643 8.255983 3.151150 43 H 7.545283 1.079838 9.791168 2.941992 8.480719 44 H 3.134362 8.546858 5.754873 8.764134 1.080414 45 H 9.151791 2.730057 11.315511 2.161485 9.687360 46 H 7.431163 4.028045 8.798799 2.145881 7.197797 47 H 10.952658 5.071803 13.167738 3.406368 11.125368 48 H 9.584069 5.889876 11.097352 3.406282 9.060853 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806697 6.148993 8.075954 7.527909 8.390403 33 H 5.777853 4.945361 6.873926 6.188576 7.049730 34 H 6.985812 6.416499 8.216181 7.736861 8.546349 35 H 6.174879 4.652205 7.114080 5.834940 6.967784 36 H 7.647691 6.341400 8.703450 7.575819 8.671487 37 H 6.463117 5.534459 7.556019 6.774808 7.691209 38 H 6.953313 5.251475 7.813094 6.339508 7.545545 39 H 8.744635 6.942993 9.630143 8.022091 9.308763 40 H 11.152242 10.223574 12.387285 11.555188 12.571281 41 H 11.163648 9.422909 12.095393 10.502765 11.794633 42 H 9.271298 8.578415 10.424469 9.811892 10.669320 43 H 2.918960 4.303480 4.249727 5.302150 5.278853 44 H 9.937179 8.431366 10.706473 9.320266 10.423641 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374539 3.334600 0.000000 34 H 9.924507 2.566976 1.782948 0.000000 35 H 8.216359 3.061723 4.256664 4.694778 0.000000 36 H 9.955446 2.505353 4.743359 4.526529 1.777876 37 H 9.003807 2.489528 4.906078 4.832812 1.774882 38 H 8.724914 4.038435 2.560076 3.504351 3.444074 39 H 10.465609 4.291176 4.512845 4.671382 3.443194 40 H 13.936263 4.519376 6.127593 4.697637 6.468635 41 H 12.945120 5.776039 6.578452 6.220289 5.492449 42 H 11.977026 4.679780 3.639205 2.536351 6.705820 43 H 6.621321 5.168725 4.626629 5.191921 5.927369 44 H 11.451998 6.865456 4.777050 5.185851 7.122933 45 H 4.587883 6.828329 5.988058 6.993185 6.630777 46 H 4.602632 5.585736 4.437664 5.914269 3.810996 47 H 2.673017 8.952831 7.771453 9.058243 8.129085 48 H 2.673021 8.063411 6.671875 8.275746 6.063602 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077627 4.621777 2.399863 0.000000 40 H 4.995295 6.212453 5.991679 4.955479 0.000000 41 H 4.453620 6.224433 4.735083 2.503623 4.296627 42 H 6.210637 6.993527 4.582494 5.349869 4.205958 43 H 6.844190 5.659186 6.596716 8.270924 9.355828 44 H 7.145235 8.296224 3.771418 4.611073 6.599778 45 H 7.949015 6.662794 7.476504 9.249033 11.191688 46 H 5.522684 4.943159 4.327188 5.919778 9.460106 47 H 9.684739 8.462104 8.848620 10.690279 13.295997 48 H 7.829909 7.198201 6.429622 8.000162 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429067 7.498165 0.000000 44 H 5.515664 4.167306 9.335132 0.000000 45 H 11.601648 9.297615 2.271431 10.387092 0.000000 46 H 8.400217 7.998474 4.771067 7.636376 4.294261 47 H 13.148883 11.253846 4.707474 11.655073 2.462725 48 H 10.447386 10.229875 6.321813 9.306417 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466706824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003317 -0.000001950 2 9 0.000000263 -0.000002412 -0.000000585 3 9 -0.000000079 0.000001238 -0.000000285 4 8 -0.000000197 0.000001383 0.000000546 5 7 -0.000000139 -0.000001206 0.000002875 6 7 0.000000137 -0.000000278 -0.000001388 7 7 -0.000000065 0.000000418 0.000003721 8 7 0.000000074 -0.000001100 0.000004889 9 7 -0.000000299 0.000002724 0.000000127 10 6 0.000000009 0.000000016 0.000000013 11 6 0.000000130 -0.000000393 -0.000001671 12 6 0.000000036 -0.000001405 0.000001267 13 6 0.000000013 0.000000354 -0.000000085 14 6 0.000000104 0.000001026 -0.000002813 15 6 0.000000151 -0.000000916 -0.000001471 16 6 0.000000044 -0.000000884 -0.000000341 17 6 -0.000000153 0.000001890 0.000000234 18 6 0.000000132 -0.000001171 -0.000001316 19 6 0.000000130 -0.000000624 -0.000000421 20 6 -0.000000244 0.000002211 0.000000134 21 6 -0.000000177 -0.000002022 0.000003375 22 6 0.000000315 -0.000002622 -0.000001513 23 6 -0.000000090 0.000000965 -0.000000273 24 6 0.000000139 -0.000000327 -0.000001024 25 6 -0.000000640 -0.000000084 0.000004700 26 6 0.000000236 -0.000001097 -0.000001268 27 6 -0.000000086 0.000001313 -0.000000525 28 6 0.000000041 -0.000000333 -0.000000955 29 6 -0.000000133 0.000002076 -0.000000192 30 6 -0.000000108 0.000001283 -0.000000472 31 6 -0.000000138 0.000002100 -0.000000147 32 1 0.000000267 -0.000001427 -0.000002098 33 1 0.000000074 -0.000001406 0.000001539 34 1 0.000000170 -0.000002545 0.000000809 35 1 -0.000000035 0.000002002 -0.000002385 36 1 0.000000038 0.000001486 -0.000002907 37 1 0.000000187 0.000000670 -0.000004035 38 1 -0.000000259 0.000001514 0.000001742 39 1 -0.000000288 0.000002891 0.000000450 40 1 0.000000184 -0.000001611 -0.000000723 41 1 -0.000000336 0.000003442 0.000000299 42 1 0.000000126 -0.000003112 0.000002917 43 1 0.000000434 -0.000003698 -0.000001619 44 1 -0.000000431 0.000001015 0.000005770 45 1 0.000000315 -0.000002328 -0.000001689 46 1 -0.000000175 0.000001915 -0.000000314 47 1 0.000000157 -0.000000947 -0.000001166 48 1 -0.000000326 0.000003330 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005770 RMS 0.000001583 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 0.000000039 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 66 DE= -4.55D-13 DEPred=-2.50D-11 R= 1.82D-02 Trust test= 1.82D-02 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00274 0.00369 0.00498 0.00568 Eigenvalues --- 0.00910 0.00963 0.01281 0.01435 0.01511 Eigenvalues --- 0.01636 0.01852 0.01953 0.02088 0.02104 Eigenvalues --- 0.02147 0.02154 0.02187 0.02188 0.02198 Eigenvalues --- 0.02204 0.02210 0.02218 0.02235 0.02243 Eigenvalues --- 0.02264 0.02273 0.02282 0.02327 0.02496 Eigenvalues --- 0.02506 0.02637 0.02777 0.02854 0.04032 Eigenvalues --- 0.04882 0.05154 0.05217 0.05576 0.05645 Eigenvalues --- 0.05669 0.05734 0.06003 0.06690 0.07049 Eigenvalues --- 0.07685 0.08283 0.08386 0.09264 0.12566 Eigenvalues --- 0.14445 0.14976 0.15827 0.15940 0.15984 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16016 0.16079 0.16197 0.16297 0.17094 Eigenvalues --- 0.17650 0.19553 0.20598 0.21418 0.22061 Eigenvalues --- 0.22472 0.22755 0.23410 0.23967 0.24043 Eigenvalues --- 0.24386 0.24492 0.24914 0.24966 0.25054 Eigenvalues --- 0.25353 0.25580 0.25977 0.26953 0.27713 Eigenvalues --- 0.28287 0.29195 0.29525 0.30721 0.31570 Eigenvalues --- 0.32664 0.33258 0.33963 0.34126 0.34468 Eigenvalues --- 0.34560 0.34575 0.34674 0.34972 0.35186 Eigenvalues --- 0.35434 0.35476 0.35502 0.35554 0.35633 Eigenvalues --- 0.35675 0.35726 0.35923 0.36086 0.36295 Eigenvalues --- 0.37111 0.39812 0.40703 0.42358 0.42475 Eigenvalues --- 0.43003 0.43258 0.44565 0.45982 0.46323 Eigenvalues --- 0.46718 0.46836 0.47365 0.47513 0.47645 Eigenvalues --- 0.48049 0.48997 0.49844 0.50562 0.52646 Eigenvalues --- 0.53126 0.53286 0.54740 0.56926 0.60943 Eigenvalues --- 0.64023 0.65948 1.29295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.23752520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68209 0.31791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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 0.000006 0.000004 NO Predicted change in Energy=-6.660602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560135 2.612009 2 9 0 -3.552213 -0.911032 1.745664 3 9 0 -6.943071 -0.983049 -1.477808 4 8 0 -0.785009 0.298134 -1.230225 5 7 0 -2.192989 2.003647 0.779013 6 7 0 1.566533 -1.041451 0.239812 7 7 0 -1.985872 2.739950 -0.332041 8 7 0 -3.815956 3.469106 0.763751 9 7 0 8.688777 0.796578 -1.724864 10 6 0 -1.505401 -0.183541 -0.122286 11 6 0 -0.868995 -1.543425 0.285293 12 6 0 -1.379017 0.831679 1.039057 13 6 0 -2.976900 -0.398786 -0.489384 14 6 0 -0.780942 -2.493035 -0.912047 15 6 0 0.495680 -1.356657 0.897396 16 6 0 -3.934028 -0.757214 0.457710 17 6 0 -3.423578 -0.245656 -1.802503 18 6 0 2.664848 -0.936500 1.069397 19 6 0 -5.270648 -0.959328 0.161963 20 6 0 -4.756597 -0.439919 -2.153061 21 6 0 -3.293490 2.441131 1.410247 22 6 0 2.410090 -1.179603 2.391559 23 6 0 -5.655595 -0.793383 -1.159921 24 6 0 3.969123 -0.574430 0.483276 25 6 0 -2.982714 3.607687 -0.296109 26 6 0 5.153937 -0.668096 1.225146 27 6 0 4.027191 -0.127028 -0.842690 28 6 0 6.370084 -0.314354 0.662815 29 6 0 5.239207 0.227694 -1.415822 30 6 0 6.414216 0.136001 -0.662042 31 6 0 7.674196 0.501952 -1.251093 32 1 0 -1.523720 -1.975470 1.049599 33 1 0 -0.333125 1.138599 1.117543 34 1 0 -1.706397 0.406863 1.987941 35 1 0 -0.117202 -2.072668 -1.668195 36 1 0 -1.769028 -2.648664 -1.351115 37 1 0 -0.384580 -3.459315 -0.593056 38 1 0 -1.019289 1.235609 -1.346956 39 1 0 -2.698133 0.024343 -2.560900 40 1 0 -5.980149 -1.232963 0.932569 41 1 0 -5.100868 -0.322026 -3.173288 42 1 0 -3.660560 1.989035 2.321187 43 1 0 3.088553 -1.148511 3.231066 44 1 0 -3.105055 4.364406 -1.057490 45 1 0 5.132296 -1.031854 2.246742 46 1 0 3.108890 -0.059862 -1.414096 47 1 0 7.285565 -0.389914 1.238598 48 1 0 5.282074 0.576272 -2.441583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733005 4.679090 0.000000 4 O 4.536150 4.239743 6.294796 0.000000 5 N 4.972944 3.358164 6.047882 2.988013 0.000000 6 N 2.561387 5.337243 8.681416 3.079813 4.867994 7 N 5.886520 4.483297 6.304548 2.865532 1.348881 8 N 7.040638 4.496591 5.884312 4.818470 2.186739 9 N 9.346851 12.837536 15.734763 9.499775 11.231173 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568455 2.873867 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827549 14 C 3.954430 4.152843 6.369614 2.809249 5.007366 15 C 1.745486 4.159757 7.817685 2.984170 4.305183 16 C 5.219142 1.352134 3.584909 3.725481 3.279758 17 C 6.216645 3.612307 3.610541 2.754134 3.638398 18 C 2.535674 6.253786 9.939946 4.325979 5.685716 19 C 6.529122 2.337405 2.342309 4.862135 4.316475 20 C 7.368814 4.107621 2.351941 4.143652 4.597843 21 C 5.815149 3.378822 5.778003 4.225756 1.341996 22 C 1.715946 6.003197 10.123846 5.050712 5.824236 23 C 7.474334 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633965 11.094539 5.128278 6.686222 25 C 7.007679 4.991191 6.177030 4.081130 2.086264 26 C 4.701166 8.725079 12.399304 6.498733 7.830362 27 C 4.971839 8.047460 11.021923 4.846464 6.772026 28 C 6.076209 9.999028 13.500722 7.426580 8.872026 29 C 6.289647 9.411735 12.242452 6.027485 7.950399 30 C 6.757451 10.306456 13.428882 7.223432 8.924613 31 C 8.191465 11.705099 14.694255 8.461686 10.185174 32 H 2.791067 2.394226 6.061522 3.303417 4.044071 33 H 3.270002 3.867564 7.411385 2.534285 2.078943 34 H 3.209296 2.280918 6.431643 3.349234 2.061067 35 H 4.397432 4.980274 6.914911 2.501696 5.187877 36 H 4.821212 3.973557 5.437007 3.109104 5.134315 37 H 3.894856 4.690123 7.066009 3.832069 5.915816 38 H 5.159955 4.537408 6.326987 0.973331 2.546998 39 H 6.416325 4.488973 4.495267 2.346422 3.915078 40 H 6.945650 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430028 42 H 5.669839 2.958607 5.834426 4.872419 2.128915 43 H 2.452486 6.809008 11.083066 6.082794 6.621431 44 H 7.964804 5.990649 6.595629 4.684765 3.126946 45 H 4.427670 8.699791 12.636817 6.990899 8.064012 46 H 4.900800 7.421514 10.094467 3.914642 6.097354 47 H 6.778662 10.862141 14.497750 8.467742 9.786896 48 H 7.115443 9.888869 12.361816 6.193080 8.263547 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042076 2.254249 0.000000 9 N 7.613453 10.939140 13.027047 0.000000 10 C 3.209969 2.970126 4.411979 10.365817 0.000000 11 C 2.487135 4.469431 5.834293 10.043274 1.555769 12 C 3.581016 2.426866 3.601456 10.440353 1.547696 13 C 4.646238 3.295232 4.151500 11.791663 1.531796 14 C 2.990737 5.401147 6.896865 10.057723 2.546041 15 C 1.295568 4.944876 6.472717 8.867891 2.533827 16 C 5.512208 4.080340 4.239032 12.903996 2.561977 17 C 5.450279 3.625341 4.532006 12.157361 2.550762 18 C 1.380407 6.091757 7.842424 6.862883 4.402049 19 C 6.838117 4.971765 4.699926 14.195382 3.854831 20 C 6.787462 4.593974 4.967200 13.508899 3.841881 21 C 6.092465 2.198801 1.321991 12.494327 3.526305 22 C 2.315317 6.488865 7.938760 7.763513 4.758427 23 C 7.360701 5.161075 5.025296 14.443273 4.321192 24 C 2.459640 6.863805 8.777033 5.388012 5.521768 25 C 6.526664 1.322102 1.355286 12.089970 4.072601 26 C 3.738950 8.063279 9.888797 4.831451 6.811545 27 C 2.839510 6.681111 8.776548 4.833390 5.579584 28 C 4.876649 8.952123 10.866470 3.508777 7.915602 29 C 4.223788 7.725786 9.861707 3.509797 6.879832 30 C 5.069494 8.800621 10.853521 2.596070 7.944419 31 C 6.473673 9.958424 12.036910 1.157859 9.274110 32 H 3.328334 4.935351 5.914344 10.939698 2.141181 33 H 3.021875 2.719778 4.205538 9.465250 2.158579 34 H 3.983169 3.302077 3.914871 11.045199 2.200462 35 H 2.745698 5.332778 7.092701 9.261806 2.808154 36 H 4.029907 5.488414 6.788939 11.017035 2.767011 37 H 3.216609 6.408053 7.849732 10.085605 3.494075 38 H 3.793324 2.056058 4.155110 9.725333 1.936520 39 H 5.212223 3.584640 4.916221 11.443645 2.722620 40 H 7.580830 5.773865 5.178966 15.045211 4.715652 41 H 7.524696 5.210718 5.614620 13.910554 4.717539 42 H 6.390498 3.226154 2.154151 13.049851 3.916039 43 H 3.357917 7.318855 8.665003 7.727038 5.768929 44 H 7.261544 2.101835 2.150317 12.339743 4.910940 45 H 4.091764 8.458424 10.125666 5.636079 7.098658 46 H 2.465318 5.913239 8.071564 5.653777 4.793303 47 H 5.842038 9.910726 11.762708 3.486958 8.898072 48 H 4.859234 7.871131 10.070591 3.488244 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851137 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413641 5.877777 4.268769 2.216169 19 C 4.441951 4.372846 2.449436 4.864485 5.826601 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797957 2.528503 3.431320 6.004327 5.389251 22 C 3.914220 4.497983 6.158667 4.777196 2.434920 23 C 5.055962 5.075967 2.789396 5.168414 6.510608 24 C 4.938171 5.557755 7.015993 5.309528 3.584436 25 C 5.598196 3.472857 4.011136 6.515059 6.178058 26 C 6.158346 6.705479 8.314003 6.566641 4.720264 27 C 5.220265 5.804066 7.018260 5.359192 4.124494 28 C 7.352374 7.842418 9.418110 7.639634 5.970765 29 C 6.583371 7.084639 8.291874 6.625582 5.510189 30 C 7.534128 8.007009 9.407916 7.664505 6.299916 31 C 8.917969 9.344206 10.716221 8.976316 7.720202 32 H 1.095212 2.810895 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184321 2.638500 34 H 2.721006 1.089966 2.898342 4.204260 3.024638 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446553 2.690524 3.761482 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161322 5.044254 3.425975 5.658811 6.477106 41 H 5.600210 5.738210 3.423518 5.337439 6.997306 42 H 4.941252 2.861602 3.750785 6.231770 5.522243 43 H 4.949314 5.355860 7.154967 5.826329 3.494614 44 H 6.457980 4.455882 4.798663 7.242041 7.036863 45 H 6.334388 6.879568 8.581737 6.861441 4.839879 46 H 4.573014 5.191736 6.164966 4.615536 3.722034 47 H 8.290731 8.752548 10.406930 8.609118 6.866844 48 H 7.054404 7.519988 8.542392 6.965650 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398092 4.190168 6.857577 4.126801 4.810228 22 C 6.645752 7.245281 1.368252 8.000835 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744993 1.475048 9.253365 9.116280 25 C 4.530519 4.160750 7.376259 5.128557 4.793542 26 C 9.120746 9.105980 2.508358 10.482707 10.472966 27 C 8.091303 7.513273 2.483405 9.388922 8.886501 28 C 10.315663 10.099422 3.779040 11.669339 11.478150 29 C 9.414266 8.684320 3.762842 10.693711 10.045163 30 C 10.446906 9.911030 4.266837 11.764981 11.284586 31 C 11.800694 11.136587 5.705032 13.103475 12.499011 32 H 2.764790 3.838776 4.315548 3.982451 4.802753 33 H 4.122619 4.471435 3.646395 5.449180 5.723257 34 H 2.942622 4.212120 4.664346 4.231378 5.212356 35 H 4.562680 3.779964 4.065107 5.580950 4.942160 36 H 3.396565 2.952242 5.333821 4.171882 3.800953 37 H 4.583016 4.585398 4.292710 5.540185 5.537590 38 H 3.965334 2.860468 4.912197 5.016835 4.174287 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330047 4.696256 7.080715 3.993429 5.207687 43 H 7.560506 8.280085 2.212981 8.906819 9.541346 44 H 5.405001 4.680724 8.118808 5.875288 5.197057 45 H 9.245230 9.498287 2.735605 10.610033 10.839689 46 H 7.320701 6.546642 2.670843 8.573778 7.909260 47 H 11.252731 11.133501 4.656008 12.615144 12.510776 48 H 9.752980 8.767689 4.633069 10.977088 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826677 0.000000 23 C 4.758927 8.821420 0.000000 24 C 7.918235 2.537393 9.766434 0.000000 25 C 2.090236 7.695716 5.221099 8.150190 0.000000 26 C 9.003365 3.025038 11.070240 1.401045 9.316739 27 C 8.078586 3.766072 9.710870 1.400617 7.961509 28 C 10.076508 4.406672 12.172460 2.421670 10.187088 29 C 9.257045 4.947781 10.945537 2.421381 8.959804 30 C 10.190563 5.204644 12.115774 2.791943 10.024411 31 C 11.451345 6.618712 13.392891 4.230154 11.141245 32 H 4.771637 4.231917 4.832359 5.696926 5.925473 33 H 3.247465 3.810828 6.103121 4.673981 3.887819 34 H 2.644020 4.430039 5.190934 5.953022 4.134144 35 H 6.319810 4.864810 5.706900 4.855060 6.508472 36 H 5.987915 5.799205 4.310919 6.371328 6.459722 37 H 6.876791 4.681367 5.933980 5.332522 7.535317 38 H 3.771929 5.618753 5.064299 5.613399 3.253625 39 H 4.686718 7.215974 3.373129 7.353764 4.248602 40 H 4.576601 8.516314 2.162656 9.981160 5.824616 41 H 5.648933 9.387090 2.140922 9.782582 5.311062 42 H 1.081176 6.848213 4.882635 8.255988 3.151150 43 H 7.545289 1.079838 9.791169 2.941992 8.480723 44 H 3.134362 8.546860 5.754871 8.764135 1.080414 45 H 9.151788 2.730055 11.315512 2.161485 9.687354 46 H 7.431175 4.028046 8.798799 2.145881 7.197810 47 H 10.952657 5.071802 13.167737 3.406368 11.125363 48 H 9.584081 5.889877 11.097351 3.406282 9.060864 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455628 2.455917 1.438211 32 H 6.806698 6.148992 8.075955 7.527908 8.390403 33 H 5.777852 4.945369 6.873926 6.188583 7.049733 34 H 6.985812 6.416505 8.216182 7.736866 8.546352 35 H 6.174881 4.652200 7.114081 5.834935 6.967782 36 H 7.647694 6.341396 8.703451 7.575815 8.671486 37 H 6.463121 5.534454 7.556023 6.774803 7.691209 38 H 6.953310 5.251478 7.813091 6.339511 7.545545 39 H 8.744633 6.942992 9.630140 8.022089 9.308761 40 H 11.152244 10.223575 12.387286 11.555189 12.571282 41 H 11.163647 9.422907 12.095391 10.502762 11.794631 42 H 9.271300 8.578424 10.424472 9.811901 10.669326 43 H 2.918960 4.303481 4.249727 5.302152 5.278854 44 H 9.937175 8.431373 10.706470 9.320273 10.423642 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374542 3.334600 0.000000 34 H 9.924510 2.566976 1.782948 0.000000 35 H 8.216357 3.061722 4.256665 4.694778 0.000000 36 H 9.955445 2.505353 4.743359 4.526529 1.777876 37 H 9.003806 2.489528 4.906079 4.832812 1.774882 38 H 8.724914 4.038435 2.560076 3.504351 3.444075 39 H 10.465606 4.291177 4.512845 4.671382 3.443193 40 H 13.936264 4.519377 6.127593 4.697637 6.468634 41 H 12.945117 5.776040 6.578452 6.220289 5.492447 42 H 11.977033 4.679778 3.639207 2.536351 6.705817 43 H 6.621322 5.168725 4.626632 5.191925 5.927368 44 H 11.452000 6.865455 4.777050 5.185851 7.122931 45 H 4.587883 6.828331 5.988053 6.993182 6.630781 46 H 4.602632 5.585734 4.437677 5.914277 3.810987 47 H 2.673017 8.952832 7.771450 9.058242 8.129088 48 H 2.673021 8.063409 6.671885 8.275754 6.063595 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797243 0.000000 39 H 3.077626 4.621776 2.399863 0.000000 40 H 4.995294 6.212452 5.991679 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296627 42 H 6.210632 6.993524 4.582492 5.349864 4.205951 43 H 6.844190 5.659185 6.596717 8.270924 9.355830 44 H 7.145232 8.296222 3.771417 4.611071 6.599776 45 H 7.949020 6.662802 7.476500 9.249031 11.191689 46 H 5.522676 4.943149 4.327195 5.919777 9.460108 47 H 9.684742 8.462110 8.848616 10.690276 13.295997 48 H 7.829903 7.198193 6.429627 8.000160 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132271 0.000000 43 H 10.429067 7.498173 0.000000 44 H 5.515661 4.167306 9.335135 0.000000 45 H 11.601647 9.297614 2.271428 10.387085 0.000000 46 H 8.400215 7.998486 4.771069 7.636389 4.294261 47 H 13.148881 11.253846 4.707474 11.655066 2.462724 48 H 10.447383 10.229887 6.321816 9.306428 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465624360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000400 -0.000002874 -0.000001831 2 9 0.000000275 -0.000002418 -0.000000562 3 9 -0.000000084 0.000001241 -0.000000291 4 8 -0.000000125 0.000001396 0.000000602 5 7 -0.000000098 -0.000001216 0.000003004 6 7 -0.000000029 -0.000000132 -0.000001395 7 7 -0.000000397 0.000000017 0.000003237 8 7 -0.000000148 -0.000001543 0.000004636 9 7 -0.000000293 0.000002731 0.000000139 10 6 -0.000000003 -0.000000007 -0.000000008 11 6 0.000000136 -0.000000442 -0.000001671 12 6 0.000000088 -0.000001490 0.000001253 13 6 -0.000000042 0.000000369 0.000000020 14 6 0.000000081 0.000001027 -0.000002826 15 6 0.000000313 -0.000001257 -0.000001627 16 6 0.000000093 -0.000000868 -0.000000398 17 6 -0.000000208 0.000001901 0.000000182 18 6 0.000000086 -0.000001074 -0.000001259 19 6 0.000000078 -0.000000622 -0.000000461 20 6 -0.000000191 0.000002230 0.000000117 21 6 -0.000000097 -0.000001713 0.000003524 22 6 0.000000341 -0.000002931 -0.000001493 23 6 -0.000000095 0.000000947 -0.000000207 24 6 0.000000151 -0.000000280 -0.000001005 25 6 -0.000000238 0.000000479 0.000005150 26 6 0.000000315 -0.000001148 -0.000001217 27 6 -0.000000082 0.000001384 -0.000000626 28 6 0.000000087 -0.000000322 -0.000001102 29 6 -0.000000061 0.000002120 -0.000000137 30 6 -0.000000082 0.000001277 -0.000000425 31 6 -0.000000239 0.000002065 -0.000000121 32 1 0.000000251 -0.000001402 -0.000002099 33 1 0.000000074 -0.000001378 0.000001538 34 1 0.000000180 -0.000002578 0.000000815 35 1 -0.000000037 0.000001991 -0.000002381 36 1 0.000000055 0.000001477 -0.000002899 37 1 0.000000195 0.000000675 -0.000004040 38 1 -0.000000262 0.000001555 0.000001738 39 1 -0.000000300 0.000002875 0.000000449 40 1 0.000000193 -0.000001612 -0.000000711 41 1 -0.000000337 0.000003438 0.000000296 42 1 0.000000155 -0.000003106 0.000002905 43 1 0.000000449 -0.000003711 -0.000001632 44 1 -0.000000443 0.000000984 0.000005758 45 1 0.000000305 -0.000002381 -0.000001721 46 1 -0.000000204 0.000001950 -0.000000292 47 1 0.000000143 -0.000000994 -0.000001177 48 1 -0.000000350 0.000003364 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000058 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 67 DE= 9.09D-12 DEPred=-6.66D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00181 0.00264 0.00368 0.00504 0.00571 Eigenvalues --- 0.00911 0.00961 0.01273 0.01436 0.01510 Eigenvalues --- 0.01634 0.01852 0.01953 0.02088 0.02103 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02198 Eigenvalues --- 0.02205 0.02210 0.02218 0.02235 0.02242 Eigenvalues --- 0.02265 0.02273 0.02282 0.02330 0.02492 Eigenvalues --- 0.02507 0.02644 0.02776 0.02814 0.04033 Eigenvalues --- 0.04874 0.05147 0.05215 0.05510 0.05636 Eigenvalues --- 0.05645 0.05734 0.05985 0.06659 0.07044 Eigenvalues --- 0.07677 0.08276 0.08383 0.09258 0.12562 Eigenvalues --- 0.14394 0.14851 0.15781 0.15937 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16017 0.16079 0.16195 0.16289 0.17088 Eigenvalues --- 0.17648 0.19501 0.20575 0.21266 0.22045 Eigenvalues --- 0.22461 0.22747 0.23404 0.23939 0.24043 Eigenvalues --- 0.24366 0.24487 0.24908 0.24959 0.25035 Eigenvalues --- 0.25345 0.25594 0.25977 0.26939 0.27689 Eigenvalues --- 0.28222 0.29154 0.29525 0.30675 0.31565 Eigenvalues --- 0.32602 0.33035 0.33965 0.34117 0.34462 Eigenvalues --- 0.34556 0.34575 0.34668 0.34968 0.35173 Eigenvalues --- 0.35432 0.35475 0.35501 0.35548 0.35630 Eigenvalues --- 0.35673 0.35726 0.35924 0.36084 0.36275 Eigenvalues --- 0.37102 0.39762 0.40691 0.42355 0.42477 Eigenvalues --- 0.42980 0.43224 0.44524 0.45974 0.46311 Eigenvalues --- 0.46716 0.46824 0.47362 0.47501 0.47640 Eigenvalues --- 0.48045 0.48866 0.49843 0.50582 0.52626 Eigenvalues --- 0.53107 0.53261 0.54708 0.56925 0.60905 Eigenvalues --- 0.63858 0.65816 1.29278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.18398291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80552488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00001 0.00001 -1.02100 D11 1.05513 0.00000 0.00000 0.00001 0.00001 1.05513 D12 3.12546 0.00000 0.00000 0.00001 0.00001 3.12547 D13 1.96438 0.00000 0.00000 0.00001 0.00001 1.96440 D14 -2.24266 0.00000 0.00000 0.00001 0.00001 -2.24265 D15 -0.17233 0.00000 0.00000 0.00001 0.00001 -0.17232 D16 -0.02049 -0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01883 -0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12907 -0.00000 0.00000 -0.00001 -0.00001 0.12906 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 0.00001 0.00001 -0.91947 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23168 D32 -3.00159 -0.00000 0.00000 0.00001 0.00001 -3.00159 D33 -2.98548 0.00000 0.00000 0.00001 0.00001 -2.98548 D34 -0.83434 0.00000 0.00000 0.00001 0.00001 -0.83433 D35 1.21558 0.00000 0.00000 0.00001 0.00001 1.21559 D36 1.17444 0.00000 0.00000 0.00001 0.00001 1.17445 D37 -2.95760 0.00000 0.00000 0.00001 0.00001 -2.95759 D38 -0.90768 0.00000 0.00000 0.00001 0.00001 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12362 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 -0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 0.00000 0.00000 -0.00000 -0.00000 1.86226 D64 -1.28021 0.00000 0.00000 0.00000 0.00000 -1.28021 D65 -2.25863 0.00000 0.00000 -0.00000 -0.00000 -2.25864 D66 0.88208 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17268 0.00000 0.00000 -0.00000 -0.00000 -0.17269 D68 2.96802 0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95429 0.00000 0.00000 0.00006 0.00006 -2.95423 D90 0.18748 0.00000 0.00000 0.00006 0.00006 0.18754 D91 0.19618 0.00000 0.00000 0.00007 0.00007 0.19625 D92 -2.94523 0.00000 0.00000 0.00007 0.00007 -2.94516 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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=-2.888417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560122 2.612012 2 9 0 -3.552207 -0.911015 1.745672 3 9 0 -6.943078 -0.983057 -1.477786 4 8 0 -0.785012 0.298116 -1.230240 5 7 0 -2.192980 2.003649 0.778992 6 7 0 1.566531 -1.041455 0.239811 7 7 0 -1.985874 2.739937 -0.332074 8 7 0 -3.815937 3.469119 0.763737 9 7 0 8.688775 0.796599 -1.724845 10 6 0 -1.505401 -0.183548 -0.122294 11 6 0 -0.868996 -1.543431 0.285293 12 6 0 -1.379009 0.831681 1.039040 13 6 0 -2.976902 -0.398792 -0.489384 14 6 0 -0.780943 -2.493047 -0.912041 15 6 0 0.495678 -1.356659 0.897397 16 6 0 -3.934027 -0.757209 0.457718 17 6 0 -3.423585 -0.245675 -1.802502 18 6 0 2.664845 -0.936499 1.069398 19 6 0 -5.270649 -0.959322 0.161978 20 6 0 -4.756605 -0.439938 -2.153054 21 6 0 -3.293469 2.441148 1.410237 22 6 0 2.410086 -1.179596 2.391561 23 6 0 -5.655600 -0.793390 -1.159906 24 6 0 3.969120 -0.574428 0.483280 25 6 0 -2.982708 3.607684 -0.296135 26 6 0 5.153941 -0.668160 1.225129 27 6 0 4.027181 -0.126957 -0.842663 28 6 0 6.370088 -0.314413 0.662802 29 6 0 5.239197 0.227771 -1.415791 30 6 0 6.414214 0.136013 -0.662031 31 6 0 7.674194 0.501969 -1.251077 32 1 0 -1.523723 -1.975470 1.049601 33 1 0 -0.333115 1.138599 1.117518 34 1 0 -1.706384 0.406874 1.987929 35 1 0 -0.117201 -2.072684 -1.668191 36 1 0 -1.769029 -2.648677 -1.351110 37 1 0 -0.384583 -3.459325 -0.593044 38 1 0 -1.019292 1.235591 -1.346979 39 1 0 -2.698142 0.024314 -2.560905 40 1 0 -5.980147 -1.232949 0.932590 41 1 0 -5.100881 -0.322055 -3.173280 42 1 0 -3.660528 1.989065 2.321187 43 1 0 3.088548 -1.148494 3.231068 44 1 0 -3.105055 4.364396 -1.057524 45 1 0 5.132304 -1.031979 2.246705 46 1 0 3.108874 -0.059742 -1.414055 47 1 0 7.285576 -0.390025 1.238570 48 1 0 5.282059 0.576403 -2.441534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536151 4.239743 6.294797 0.000000 5 N 4.972937 3.358160 6.047884 2.988014 0.000000 6 N 2.561388 5.337238 8.681417 3.079814 4.867987 7 N 5.886519 4.483289 6.304539 2.865530 1.348881 8 N 7.040626 4.496591 5.884328 4.818476 2.186739 9 N 9.346849 12.837526 15.734772 9.499777 11.231151 10 C 3.803257 2.864946 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349562 2.386460 3.818173 12 C 3.568448 2.873866 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152850 6.369619 2.809245 5.007366 15 C 1.745487 4.159753 7.817683 2.984173 4.305180 16 C 5.219133 1.352134 3.584909 3.725481 3.279756 17 C 6.216641 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253777 9.939944 4.325982 5.685707 19 C 6.529112 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143654 4.597846 21 C 5.815135 3.378825 5.778019 4.225762 1.341996 22 C 1.715946 6.003186 10.123841 5.050716 5.824229 23 C 7.474326 3.588939 1.339634 4.991890 4.855152 24 C 3.982022 7.633956 11.094541 5.128280 6.686210 25 C 7.007673 4.991187 6.177032 4.081135 2.086264 26 C 4.701167 8.725076 12.399306 6.498745 7.830380 27 C 4.971837 8.047443 11.021927 4.846452 6.771975 28 C 6.076208 9.999024 13.500726 7.426592 8.872037 29 C 6.289645 9.411719 12.242457 6.027476 7.950349 30 C 6.757449 10.306447 13.428887 7.223433 8.924594 31 C 8.191463 11.705089 14.694262 8.461687 10.185153 32 H 2.791067 2.394228 6.061517 3.303417 4.044073 33 H 3.269999 3.867564 7.411385 2.534283 2.078943 34 H 3.209283 2.280917 6.431645 3.349234 2.061067 35 H 4.397433 4.980281 6.914921 2.501693 5.187875 36 H 4.821214 3.973569 5.437014 3.109098 5.134317 37 H 3.894860 4.690130 7.066013 3.832066 5.915816 38 H 5.159956 4.537407 6.326986 0.973331 2.546999 39 H 6.416323 4.488972 4.495267 2.346424 3.915082 40 H 6.945639 2.580627 2.607604 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773546 5.430032 42 H 5.669820 2.958617 5.834453 4.872426 2.128915 43 H 2.452487 6.808996 11.083059 6.082797 6.621421 44 H 7.964800 5.990644 6.595627 4.684769 3.126947 45 H 4.427670 8.699793 12.636814 6.990917 8.064056 46 H 4.900797 7.421492 10.094470 3.914614 6.097269 47 H 6.778663 10.862141 14.497754 8.467759 9.786925 48 H 7.115440 9.888850 12.361824 6.193062 8.263474 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613454 10.939127 13.027019 0.000000 10 C 3.209967 2.970123 4.411985 10.365813 0.000000 11 C 2.487135 4.469429 5.834297 10.043276 1.555769 12 C 3.581007 2.426867 3.601457 10.440334 1.547696 13 C 4.646238 3.295225 4.151510 11.791664 1.531797 14 C 2.990738 5.401143 6.896872 10.057732 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533826 16 C 5.512206 4.080331 4.239038 12.903993 2.561977 17 C 5.450281 3.625335 4.532022 12.157369 2.550763 18 C 1.380407 6.091756 7.842413 6.862883 4.402047 19 C 6.838116 4.971755 4.699936 14.195382 3.854831 20 C 6.787465 4.593966 4.967218 13.508910 3.841881 21 C 6.092456 2.198801 1.321991 12.494296 3.526311 22 C 2.315318 6.488867 7.938749 7.763510 4.758426 23 C 7.360701 5.161066 5.025311 14.443279 4.321192 24 C 2.459640 6.863802 8.777018 5.388011 5.521765 25 C 6.526662 1.322102 1.355286 12.089952 4.072604 26 C 3.738946 8.063310 9.888816 4.831451 6.811552 27 C 2.839517 6.681064 8.776490 4.833390 5.579570 28 C 4.876646 8.952148 10.866481 3.508777 7.915607 29 C 4.223793 7.725741 9.861649 3.509796 6.879819 30 C 5.069495 8.800612 10.853497 2.596069 7.944415 31 C 6.473674 9.958413 12.036884 1.157859 9.274107 32 H 3.328334 4.935350 5.914349 10.939699 2.141181 33 H 3.021864 2.719781 4.205536 9.465226 2.158579 34 H 3.983157 3.302077 3.914870 11.045175 2.200462 35 H 2.745699 5.332773 7.092708 9.261815 2.808154 36 H 4.029907 5.488408 6.788950 11.017044 2.767011 37 H 3.216611 6.408049 7.849739 10.085618 3.494074 38 H 3.793326 2.056057 4.155116 9.725331 1.936520 39 H 5.212227 3.584637 4.916238 11.443657 2.722620 40 H 7.580828 5.773856 5.178973 15.045208 4.715652 41 H 7.524700 5.210712 5.614641 13.910570 4.717539 42 H 6.390487 3.226154 2.154150 13.049814 3.916046 43 H 3.357917 7.318855 8.664986 7.727031 5.768927 44 H 7.261544 2.101835 2.150317 12.339729 4.910941 45 H 4.091754 8.458482 10.125714 5.636079 7.098670 46 H 2.465331 5.913151 8.071472 5.653778 4.793278 47 H 5.842033 9.910770 11.762740 3.486957 8.898081 48 H 4.859241 7.871058 10.070506 3.488244 7.212906 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491653 17 C 3.545276 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413631 5.877775 4.268769 2.216168 19 C 4.441951 4.372847 2.449436 4.864492 5.826598 20 C 4.719824 4.818156 2.436562 4.643411 6.142647 21 C 4.797961 2.528503 3.431332 6.004335 5.389247 22 C 3.914220 4.497976 6.158664 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168419 6.510606 24 C 4.938172 5.557742 7.015993 5.309531 3.584436 25 C 5.598198 3.472858 4.011138 6.515062 6.178058 26 C 6.158341 6.705490 8.314008 6.566624 4.720260 27 C 5.220272 5.804023 7.018253 5.359221 4.124498 28 C 7.352370 7.842423 9.418115 7.639622 5.970763 29 C 6.583378 7.084600 8.291869 6.625609 5.510193 30 C 7.534129 8.006992 9.407916 7.664511 6.299916 31 C 8.917970 9.344187 10.716221 8.976324 7.720202 32 H 1.095212 2.810899 2.639341 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184317 2.638497 34 H 2.721006 1.089966 2.898344 4.204261 3.024630 35 H 2.159029 4.166125 3.517014 1.090422 2.733231 36 H 2.170125 4.240026 2.695090 1.092390 3.442962 37 H 2.162588 4.697374 4.012198 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761478 3.748615 39 H 3.728866 3.918106 2.132587 3.568124 4.905856 40 H 5.161323 5.044253 3.425975 5.658819 6.477102 41 H 5.600209 5.738212 3.423518 5.337441 6.997306 42 H 4.941259 2.861602 3.750802 6.231781 5.522237 43 H 4.949315 5.355851 7.154963 5.826331 3.494614 44 H 6.457982 4.455883 4.798663 7.242043 7.036864 45 H 6.334376 6.879599 8.581744 6.861405 4.839871 46 H 4.573026 5.191667 6.164953 4.615589 3.722042 47 H 8.290725 8.752566 10.406938 8.609096 6.866840 48 H 7.054414 7.519933 8.542384 6.965691 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398102 4.190184 6.857563 4.126814 4.810246 22 C 6.645745 7.245281 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744997 1.475048 9.253362 9.116284 25 C 4.530518 4.160756 7.376255 5.128556 4.793548 26 C 9.120746 9.105987 2.508358 10.482707 10.472972 27 C 8.091294 7.513275 2.483405 9.388917 8.886506 28 C 10.315664 10.099430 3.779040 11.669340 11.478158 29 C 9.414258 8.684324 3.762842 10.693708 10.045170 30 C 10.446902 9.911037 4.266837 11.764980 11.284594 31 C 11.800691 11.136595 5.705031 13.103475 12.499021 32 H 2.764788 3.838771 4.315547 3.982447 4.802748 33 H 4.122619 4.471436 3.646384 5.449180 5.723258 34 H 2.942623 4.212122 4.664331 4.231380 5.212358 35 H 4.562688 3.779970 4.065107 5.580960 4.942168 36 H 3.396576 2.952241 5.333821 4.171893 3.800955 37 H 4.583022 4.585398 4.292712 5.540191 5.537591 38 H 3.965332 2.860468 4.912201 5.016834 4.174286 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330065 4.696277 7.080695 3.993452 5.207712 43 H 7.560498 8.280084 2.212981 8.906810 9.541344 44 H 5.404997 4.680728 8.118807 5.875284 5.197060 45 H 9.245233 9.498294 2.735603 10.610032 10.839692 46 H 7.320687 6.546639 2.670844 8.573770 7.909263 47 H 11.252735 11.133511 4.656008 12.615146 12.510784 48 H 9.752970 8.767691 4.633069 10.977083 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758943 8.821416 0.000000 24 C 7.918216 2.537392 9.766435 0.000000 25 C 2.090236 7.695713 5.221102 8.150182 0.000000 26 C 9.003377 3.025041 11.070242 1.401045 9.316768 27 C 8.078529 3.766066 9.710871 1.400617 7.961456 28 C 10.076513 4.406673 12.172464 2.421670 10.187110 29 C 9.256989 4.947775 10.945540 2.421381 8.959752 30 C 10.190537 5.204641 12.115778 2.791942 10.024397 31 C 11.451316 6.618709 13.392897 4.230153 11.141228 32 H 4.771643 4.231917 4.832354 5.696926 5.925475 33 H 3.247462 3.810823 6.103121 4.673966 3.887819 34 H 2.644020 4.430026 5.190936 5.953005 4.134144 35 H 6.319816 4.864810 5.706909 4.855062 6.508475 36 H 5.987927 5.799206 4.310926 6.371331 6.459725 37 H 6.876797 4.681369 5.933984 5.332527 7.535319 38 H 3.771934 5.618758 5.064298 5.613401 3.253629 39 H 4.686733 7.215977 3.373129 7.353771 4.248611 40 H 4.576611 8.516305 2.162656 9.981155 5.824614 41 H 5.648952 9.387090 2.140922 9.782589 5.311070 42 H 1.081176 6.848191 4.882661 8.255964 3.151150 43 H 7.545269 1.079838 9.791163 2.941989 8.480716 44 H 3.134362 8.546860 5.754870 8.764132 1.080414 45 H 9.151827 2.730063 11.315511 2.161485 9.687411 46 H 7.431088 4.028039 8.798798 2.145881 7.197718 47 H 10.952680 5.071805 13.167742 3.406368 11.125406 48 H 9.584001 5.889870 11.097355 3.406281 9.060782 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806692 6.148999 8.075951 7.527915 8.390404 33 H 5.777867 4.945313 6.873933 6.188532 7.049711 34 H 6.985816 6.416462 8.216180 7.736826 8.546330 35 H 6.174863 4.652231 7.114069 5.834963 6.967789 36 H 7.647677 6.341422 8.703440 7.575840 8.671493 37 H 6.463096 5.534496 7.556005 6.774842 7.691219 38 H 6.953331 5.251453 7.813109 6.339489 7.545544 39 H 8.744643 6.942997 9.630152 8.022096 9.308771 40 H 11.152241 10.223568 12.387284 11.555183 12.571278 41 H 11.163654 9.422916 12.095401 10.502775 11.794643 42 H 9.271303 8.578366 10.424467 9.811843 10.669293 43 H 2.918966 4.303471 4.249728 5.302141 5.278847 44 H 9.937210 8.431322 10.706499 9.320223 10.423632 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374518 3.334605 0.000000 34 H 9.924487 2.566980 1.782948 0.000000 35 H 8.216366 3.061722 4.256658 4.694776 0.000000 36 H 9.955452 2.505353 4.743357 4.526533 1.777876 37 H 9.003818 2.489528 4.906076 4.832813 1.774882 38 H 8.724913 4.038435 2.560076 3.504351 3.444071 39 H 10.465618 4.291171 4.512846 4.671384 3.443195 40 H 13.936261 4.519375 6.127593 4.697638 6.468643 41 H 12.945131 5.776034 6.578453 6.220292 5.492454 42 H 11.976997 4.679787 3.639201 2.536350 6.705826 43 H 6.621314 5.168726 4.626626 5.191910 5.927368 44 H 11.451987 6.865456 4.777051 5.185851 7.122933 45 H 4.587884 6.828318 5.988095 6.993205 6.630745 46 H 4.602633 5.585747 4.437587 5.914215 3.811048 47 H 2.673017 8.952825 7.771474 9.058251 8.129065 48 H 2.673021 8.063420 6.671813 8.275700 6.063640 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797240 0.000000 39 H 3.077619 4.621772 2.399863 0.000000 40 H 4.995307 6.212459 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296628 42 H 6.210651 6.993534 4.582498 5.349884 4.205972 43 H 6.844191 5.659189 6.596720 8.270926 9.355819 44 H 7.145233 8.296224 3.771420 4.611078 6.599770 45 H 7.948986 6.662749 7.476534 9.249041 11.191686 46 H 5.522724 4.943224 4.327140 5.919778 9.460098 47 H 9.684720 8.462077 8.848645 10.690290 13.295997 48 H 7.829943 7.198253 6.429588 8.000166 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132296 0.000000 43 H 10.429066 7.498145 0.000000 44 H 5.515666 4.167306 9.335132 0.000000 45 H 11.601651 9.297642 2.271450 10.387149 0.000000 46 H 8.400224 7.998403 4.771055 7.636297 4.294261 47 H 13.148891 11.253858 4.707480 11.655118 2.462726 48 H 10.447397 10.229809 6.321801 9.306344 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469475376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000003478 -0.000001945 2 9 0.000000295 -0.000002405 -0.000000607 3 9 -0.000000053 0.000001251 -0.000000284 4 8 -0.000000248 0.000001457 0.000000536 5 7 -0.000000122 -0.000001159 0.000002542 6 7 0.000000220 -0.000000282 -0.000001193 7 7 -0.000000195 0.000000356 0.000004044 8 7 -0.000000225 -0.000001022 0.000004825 9 7 -0.000000283 0.000002734 0.000000114 10 6 -0.000000006 0.000000160 0.000000024 11 6 0.000000197 -0.000000379 -0.000001635 12 6 0.000000009 -0.000001272 0.000001252 13 6 0.000000058 0.000000293 0.000000018 14 6 0.000000118 0.000000991 -0.000002803 15 6 -0.000000002 -0.000000865 -0.000001529 16 6 0.000000079 -0.000000882 -0.000000373 17 6 -0.000000178 0.000001895 0.000000196 18 6 0.000000456 -0.000001127 -0.000001279 19 6 0.000000127 -0.000000613 -0.000000445 20 6 -0.000000215 0.000002200 0.000000104 21 6 0.000000044 -0.000002039 0.000003433 22 6 0.000000310 -0.000002490 -0.000001802 23 6 -0.000000155 0.000000946 -0.000000228 24 6 0.000000041 -0.000000380 -0.000001039 25 6 -0.000000293 -0.000000232 0.000004642 26 6 -0.000000010 -0.000001062 -0.000001399 27 6 -0.000000053 0.000001231 -0.000000312 28 6 0.000000036 -0.000000370 -0.000000832 29 6 -0.000000326 0.000002058 -0.000000253 30 6 -0.000000136 0.000001303 -0.000000488 31 6 -0.000000017 0.000002113 -0.000000193 32 1 0.000000260 -0.000001429 -0.000002062 33 1 0.000000035 -0.000001452 0.000001551 34 1 0.000000170 -0.000002550 0.000000794 35 1 -0.000000046 0.000001994 -0.000002377 36 1 0.000000011 0.000001472 -0.000002932 37 1 0.000000180 0.000000643 -0.000004038 38 1 -0.000000269 0.000001490 0.000001730 39 1 -0.000000291 0.000002913 0.000000440 40 1 0.000000185 -0.000001608 -0.000000734 41 1 -0.000000335 0.000003441 0.000000298 42 1 0.000000062 -0.000003169 0.000003001 43 1 0.000000437 -0.000003723 -0.000001593 44 1 -0.000000473 0.000001055 0.000005757 45 1 0.000000348 -0.000002314 -0.000001640 46 1 -0.000000117 0.000001911 -0.000000324 47 1 0.000000185 -0.000000936 -0.000001151 48 1 -0.000000291 0.000003330 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005757 RMS 0.000001584 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 0.000000062 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 68 DE= -9.55D-12 DEPred=-2.89D-11 R= 3.31D-01 Trust test= 3.31D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00275 0.00373 0.00500 0.00570 Eigenvalues --- 0.00910 0.00970 0.01277 0.01436 0.01511 Eigenvalues --- 0.01640 0.01853 0.01953 0.02088 0.02104 Eigenvalues --- 0.02147 0.02154 0.02187 0.02189 0.02198 Eigenvalues --- 0.02204 0.02210 0.02222 0.02236 0.02244 Eigenvalues --- 0.02267 0.02273 0.02282 0.02337 0.02497 Eigenvalues --- 0.02506 0.02649 0.02792 0.02938 0.04035 Eigenvalues --- 0.04885 0.05172 0.05221 0.05595 0.05646 Eigenvalues --- 0.05678 0.05736 0.06012 0.06693 0.07052 Eigenvalues --- 0.07689 0.08288 0.08386 0.09262 0.12566 Eigenvalues --- 0.14473 0.15100 0.15814 0.15942 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16017 0.16082 0.16197 0.16294 0.17101 Eigenvalues --- 0.17650 0.19620 0.20610 0.21586 0.22069 Eigenvalues --- 0.22491 0.22760 0.23411 0.23973 0.24050 Eigenvalues --- 0.24378 0.24498 0.24912 0.24967 0.25044 Eigenvalues --- 0.25343 0.25604 0.25977 0.26951 0.27725 Eigenvalues --- 0.28321 0.29150 0.29517 0.30722 0.31589 Eigenvalues --- 0.32666 0.33197 0.33988 0.34136 0.34475 Eigenvalues --- 0.34568 0.34577 0.34690 0.34971 0.35249 Eigenvalues --- 0.35453 0.35476 0.35502 0.35551 0.35634 Eigenvalues --- 0.35683 0.35729 0.35925 0.36086 0.36330 Eigenvalues --- 0.37114 0.39794 0.40705 0.42400 0.42482 Eigenvalues --- 0.43021 0.43316 0.44580 0.46000 0.46357 Eigenvalues --- 0.46716 0.46830 0.47372 0.47518 0.47641 Eigenvalues --- 0.48042 0.49045 0.49850 0.50590 0.52686 Eigenvalues --- 0.53127 0.53302 0.54733 0.56926 0.60965 Eigenvalues --- 0.63938 0.65807 1.29326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.57553431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42537 0.57463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 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2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 -0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A80 2.09164 -0.00000 -0.00000 0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 0.00000 0.00631 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 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-3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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=-3.347288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560134 2.612007 2 9 0 -3.552208 -0.911022 1.745668 3 9 0 -6.943077 -0.983052 -1.477792 4 8 0 -0.785012 0.298123 -1.230238 5 7 0 -2.192981 2.003647 0.779001 6 7 0 1.566531 -1.041455 0.239809 7 7 0 -1.985875 2.739940 -0.332061 8 7 0 -3.815936 3.469120 0.763753 9 7 0 8.688776 0.796595 -1.724848 10 6 0 -1.505401 -0.183547 -0.122294 11 6 0 -0.868996 -1.543430 0.285289 12 6 0 -1.379011 0.831678 1.039045 13 6 0 -2.976902 -0.398790 -0.489385 14 6 0 -0.780943 -2.493042 -0.912049 15 6 0 0.495678 -1.356661 0.897393 16 6 0 -3.934027 -0.757211 0.457715 17 6 0 -3.423584 -0.245668 -1.802503 18 6 0 2.664845 -0.936501 1.069396 19 6 0 -5.270649 -0.959323 0.161973 20 6 0 -4.756605 -0.439930 -2.153056 21 6 0 -3.293469 2.441145 1.410249 22 6 0 2.410086 -1.179603 2.391559 23 6 0 -5.655600 -0.793387 -1.159911 24 6 0 3.969121 -0.574429 0.483279 25 6 0 -2.982708 3.607687 -0.296119 26 6 0 5.153936 -0.668120 1.225141 27 6 0 4.027187 -0.126998 -0.842678 28 6 0 6.370083 -0.314374 0.662814 29 6 0 5.239202 0.227728 -1.415807 30 6 0 6.414214 0.136010 -0.662033 31 6 0 7.674195 0.501965 -1.251080 32 1 0 -1.523722 -1.975473 1.049595 33 1 0 -0.333117 1.138596 1.117525 34 1 0 -1.706386 0.406866 1.987932 35 1 0 -0.117202 -2.072677 -1.668198 36 1 0 -1.769029 -2.648671 -1.351118 37 1 0 -0.384583 -3.459322 -0.593056 38 1 0 -1.019293 1.235597 -1.346972 39 1 0 -2.698141 0.024326 -2.560905 40 1 0 -5.980147 -1.232953 0.932584 41 1 0 -5.100879 -0.322043 -3.173283 42 1 0 -3.660529 1.989058 2.321197 43 1 0 3.088547 -1.148506 3.231066 44 1 0 -3.105054 4.364402 -1.057505 45 1 0 5.132295 -1.031903 2.246730 46 1 0 3.108884 -0.059815 -1.414080 47 1 0 7.285566 -0.389954 1.238592 48 1 0 5.282068 0.576328 -2.441560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536153 4.239743 6.294796 0.000000 5 N 4.972939 3.358160 6.047884 2.988014 0.000000 6 N 2.561388 5.337238 8.681417 3.079815 4.867988 7 N 5.886520 4.483289 6.304540 2.865530 1.348881 8 N 7.040629 4.496593 5.884333 4.818477 2.186739 9 N 9.346850 12.837528 15.734771 9.499777 11.231156 10 C 3.803258 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568450 2.873866 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152850 6.369618 2.809246 5.007366 15 C 1.745487 4.159753 7.817683 2.984173 4.305180 16 C 5.219134 1.352134 3.584909 3.725481 3.279757 17 C 6.216642 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253778 9.939945 4.325983 5.685708 19 C 6.529113 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597846 21 C 5.815138 3.378827 5.778023 4.225762 1.341996 22 C 1.715946 6.003187 10.123841 5.050716 5.824229 23 C 7.474327 3.588939 1.339634 4.991890 4.855152 24 C 3.982022 7.633957 11.094541 5.128281 6.686211 25 C 7.007675 4.991188 6.177035 4.081135 2.086264 26 C 4.701166 8.725073 12.399305 6.498740 7.830362 27 C 4.971838 8.047450 11.021927 4.846461 6.771999 28 C 6.076208 9.999021 13.500725 7.426587 8.872023 29 C 6.289646 9.411725 12.242458 6.027483 7.950372 30 C 6.757451 10.306448 13.428887 7.223434 8.924598 31 C 8.191464 11.705091 14.694261 8.461688 10.185157 32 H 2.791066 2.394228 6.061517 3.303417 4.044073 33 H 3.270001 3.867563 7.411386 2.534283 2.078943 34 H 3.209286 2.280917 6.431645 3.349234 2.061067 35 H 4.397432 4.980280 6.914920 2.501694 5.187876 36 H 4.821213 3.973568 5.437013 3.109099 5.134317 37 H 3.894858 4.690129 7.066011 3.832067 5.915816 38 H 5.159958 4.537407 6.326985 0.973331 2.546999 39 H 6.416324 4.488972 4.495267 2.346423 3.915082 40 H 6.945640 2.580627 2.607604 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773546 5.430032 42 H 5.669823 2.958619 5.834456 4.872427 2.128915 43 H 2.452486 6.808996 11.083059 6.082797 6.621422 44 H 7.964802 5.990645 6.595630 4.684769 3.126946 45 H 4.427670 8.699786 12.636814 6.990908 8.064023 46 H 4.900799 7.421503 10.094471 3.914632 6.097315 47 H 6.778662 10.862136 14.497752 8.467751 9.786900 48 H 7.115442 9.888859 12.361824 6.193074 8.263511 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939132 13.027023 0.000000 10 C 3.209968 2.970123 4.411986 10.365814 0.000000 11 C 2.487135 4.469429 5.834299 10.043275 1.555770 12 C 3.581008 2.426866 3.601457 10.440338 1.547696 13 C 4.646238 3.295225 4.151513 11.791664 1.531796 14 C 2.990738 5.401143 6.896874 10.057729 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080332 4.239041 12.903993 2.561977 17 C 5.450282 3.625336 4.532026 12.157368 2.550762 18 C 1.380407 6.091756 7.842412 6.862883 4.402047 19 C 6.838116 4.971756 4.699940 14.195382 3.854831 20 C 6.787465 4.593967 4.967223 13.508908 3.841881 21 C 6.092457 2.198801 1.321991 12.494301 3.526312 22 C 2.315317 6.488866 7.938748 7.763511 4.758426 23 C 7.360701 5.161067 5.025316 14.443279 4.321192 24 C 2.459640 6.863803 8.777019 5.388012 5.521766 25 C 6.526662 1.322102 1.355286 12.089956 4.072604 26 C 3.738948 8.063290 9.888794 4.831451 6.811547 27 C 2.839513 6.681090 8.776517 4.833390 5.579577 28 C 4.876648 8.952131 10.866462 3.508777 7.915603 29 C 4.223790 7.725765 9.861675 3.509797 6.879826 30 C 5.069495 8.800615 10.853500 2.596069 7.944416 31 C 6.473674 9.958417 12.036888 1.157859 9.274107 32 H 3.328334 4.935349 5.914350 10.939699 2.141181 33 H 3.021865 2.719781 4.205535 9.465231 2.158579 34 H 3.983158 3.302077 3.914870 11.045180 2.200462 35 H 2.745699 5.332774 7.092710 9.261812 2.808155 36 H 4.029908 5.488408 6.788952 11.017042 2.767011 37 H 3.216612 6.408050 7.849740 10.085615 3.494075 38 H 3.793327 2.056057 4.155117 9.725333 1.936520 39 H 5.212227 3.584637 4.916240 11.443656 2.722620 40 H 7.580828 5.773856 5.178977 15.045209 4.715652 41 H 7.524700 5.210713 5.614645 13.910568 4.717539 42 H 6.390488 3.226154 2.154151 13.049819 3.916048 43 H 3.357917 7.318855 8.664986 7.727035 5.768928 44 H 7.261544 2.101835 2.150317 12.339733 4.910942 45 H 4.091760 8.458446 10.125674 5.636079 7.098662 46 H 2.465324 5.913202 8.071522 5.653778 4.793292 47 H 5.842036 9.910742 11.762707 3.486957 8.898074 48 H 4.859237 7.871099 10.070549 3.488244 7.212916 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491653 17 C 3.545276 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413632 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864491 5.826598 20 C 4.719824 4.818157 2.436562 4.643410 6.142647 21 C 4.797962 2.528503 3.431334 6.004337 5.389247 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168418 6.510606 24 C 4.938172 5.557744 7.015993 5.309531 3.584436 25 C 5.598198 3.472858 4.011140 6.515063 6.178058 26 C 6.158344 6.705477 8.314005 6.566636 4.720262 27 C 5.220268 5.804042 7.018258 5.359206 4.124496 28 C 7.352372 7.842413 9.418112 7.639631 5.970764 29 C 6.583374 7.084617 8.291873 6.625595 5.510191 30 C 7.534129 8.006995 9.407916 7.664510 6.299916 31 C 8.917970 9.344191 10.716221 8.976322 7.720202 32 H 1.095212 2.810898 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721006 1.089966 2.898343 4.204260 3.024631 35 H 2.159029 4.166125 3.517014 1.090422 2.733232 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761479 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161323 5.044253 3.425975 5.658818 6.477102 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941260 2.861602 3.750804 6.231783 5.522238 43 H 4.949315 5.355852 7.154964 5.826331 3.494614 44 H 6.457982 4.455883 4.798665 7.242044 7.036865 45 H 6.334383 6.879574 8.581739 6.861428 4.839876 46 H 4.573019 5.191703 6.164962 4.615559 3.722038 47 H 8.290729 8.752548 10.406932 8.609112 6.866842 48 H 7.054408 7.519959 8.542391 6.965669 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767129 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398104 4.190187 6.857563 4.126817 4.810249 22 C 6.645746 7.245281 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744996 1.475048 9.253363 9.116284 25 C 4.530520 4.160758 7.376255 5.128558 4.793550 26 C 9.120743 9.105985 2.508358 10.482705 10.472970 27 C 8.091299 7.513277 2.483405 9.388921 8.886507 28 C 10.315661 10.099427 3.779040 11.669338 11.478156 29 C 9.414262 8.684326 3.762842 10.693711 10.045171 30 C 10.446903 9.911036 4.266837 11.764980 11.284593 31 C 11.800692 11.136594 5.705031 13.103475 12.499020 32 H 2.764788 3.838771 4.315547 3.982448 4.802748 33 H 4.122619 4.471436 3.646384 5.449180 5.723258 34 H 2.942622 4.212122 4.664333 4.231379 5.212358 35 H 4.562687 3.779969 4.065108 5.580959 4.942167 36 H 3.396575 2.952241 5.333822 4.171892 3.800954 37 H 4.583021 4.585397 4.292713 5.540190 5.537590 38 H 3.965332 2.860467 4.912201 5.016834 4.174286 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330069 4.696280 7.080696 3.993455 5.207715 43 H 7.560498 8.280084 2.212981 8.906810 9.541344 44 H 5.404998 4.680730 8.118806 5.875286 5.197063 45 H 9.245228 9.498291 2.735604 10.610030 10.839690 46 H 7.320695 6.546645 2.670844 8.573776 7.909266 47 H 11.252730 11.133507 4.656008 12.615143 12.510781 48 H 9.752976 8.767694 4.633069 10.977087 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758947 8.821416 0.000000 24 C 7.918217 2.537392 9.766435 0.000000 25 C 2.090236 7.695712 5.221105 8.150183 0.000000 26 C 9.003357 3.025039 11.070241 1.401045 9.316745 27 C 8.078554 3.766070 9.710873 1.400617 7.961484 28 C 10.076497 4.406673 12.172462 2.421670 10.187091 29 C 9.257013 4.947779 10.945541 2.421381 8.959779 30 C 10.190540 5.204643 12.115778 2.791943 10.024400 31 C 11.451320 6.618711 13.392896 4.230153 11.141232 32 H 4.771644 4.231917 4.832355 5.696926 5.925476 33 H 3.247461 3.810822 6.103121 4.673967 3.887819 34 H 2.644019 4.430027 5.190935 5.953007 4.134143 35 H 6.319818 4.864811 5.706908 4.855062 6.508477 36 H 5.987929 5.799206 4.310925 6.371331 6.459726 37 H 6.876799 4.681369 5.933983 5.332527 7.535320 38 H 3.771934 5.618758 5.064298 5.613402 3.253629 39 H 4.686735 7.215976 3.373129 7.353770 4.248613 40 H 4.576614 8.516305 2.162656 9.981155 5.824616 41 H 5.648955 9.387090 2.140922 9.782588 5.311073 42 H 1.081176 6.848191 4.882665 8.255965 3.151150 43 H 7.545270 1.079838 9.791164 2.941991 8.480716 44 H 3.134362 8.546859 5.754872 8.764132 1.080414 45 H 9.151790 2.730058 11.315510 2.161485 9.687371 46 H 7.431134 4.028043 8.798801 2.145881 7.197771 47 H 10.952651 5.071803 13.167739 3.406368 11.125373 48 H 9.584040 5.889874 11.097357 3.406282 9.060827 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806696 6.148995 8.075953 7.527911 8.390403 33 H 5.777850 4.945338 6.873920 6.188553 7.049715 34 H 6.985804 6.416480 8.216172 7.736842 8.546334 35 H 6.174875 4.652215 7.114078 5.834949 6.967787 36 H 7.647689 6.341408 8.703449 7.575827 8.671491 37 H 6.463114 5.534474 7.556019 6.774823 7.691217 38 H 6.953320 5.251470 7.813100 6.339503 7.545546 39 H 8.744641 6.942999 9.630149 8.022097 9.308770 40 H 11.152239 10.223572 12.387282 11.555186 12.571279 41 H 11.163653 9.422916 12.095399 10.502774 11.794641 42 H 9.271285 8.578389 10.424453 9.811865 10.669297 43 H 2.918962 4.303477 4.249727 5.302147 5.278851 44 H 9.937186 8.431351 10.706478 9.320251 10.423635 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374522 3.334603 0.000000 34 H 9.924492 2.566979 1.782948 0.000000 35 H 8.216363 3.061722 4.256659 4.694776 0.000000 36 H 9.955450 2.505353 4.743357 4.526532 1.777876 37 H 9.003815 2.489528 4.906077 4.832812 1.774882 38 H 8.724915 4.038435 2.560077 3.504351 3.444073 39 H 10.465616 4.291172 4.512846 4.671384 3.443196 40 H 13.936261 4.519375 6.127593 4.697638 6.468642 41 H 12.945129 5.776034 6.578454 6.220291 5.492453 42 H 11.977002 4.679788 3.639201 2.536350 6.705828 43 H 6.621318 5.168725 4.626627 5.191912 5.927369 44 H 11.451991 6.865456 4.777051 5.185850 7.122935 45 H 4.587884 6.828326 5.988063 6.993182 6.630768 46 H 4.602632 5.585739 4.437632 5.914245 3.811013 47 H 2.673017 8.952830 7.771451 9.058236 8.129081 48 H 2.673021 8.063414 6.671846 8.275724 6.063616 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077620 4.621773 2.399863 0.000000 40 H 4.995305 6.212458 5.991677 4.955479 0.000000 41 H 4.453617 6.224431 4.735082 2.503623 4.296627 42 H 6.210652 6.993535 4.582499 5.349886 4.205975 43 H 6.844191 5.659188 6.596721 8.270926 9.355820 44 H 7.145234 8.296225 3.771420 4.611080 6.599773 45 H 7.949008 6.662784 7.476516 9.249038 11.191684 46 H 5.522697 4.943182 4.327175 5.919783 9.460104 47 H 9.684735 8.462101 8.848630 10.690286 13.295993 48 H 7.829921 7.198221 6.429612 8.000168 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429066 7.498146 0.000000 44 H 5.515669 4.167306 9.335132 0.000000 45 H 11.601651 9.297608 2.271436 10.387107 0.000000 46 H 8.400225 7.998445 4.771063 7.636352 4.294261 47 H 13.148889 11.253832 4.707476 11.655083 2.462725 48 H 10.447396 10.229844 6.321810 9.306392 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466757277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000438 -0.000003196 -0.000001908 2 9 0.000000273 -0.000002413 -0.000000600 3 9 -0.000000084 0.000001241 -0.000000285 4 8 -0.000000151 0.000001390 0.000000560 5 7 -0.000000085 -0.000001198 0.000002892 6 7 0.000000200 -0.000000188 -0.000001317 7 7 -0.000000164 0.000000365 0.000003604 8 7 -0.000000058 -0.000001279 0.000004763 9 7 -0.000000311 0.000002721 0.000000131 10 6 -0.000000001 0.000000045 0.000000014 11 6 0.000000165 -0.000000439 -0.000001650 12 6 0.000000090 -0.000001428 0.000001266 13 6 0.000000022 0.000000355 -0.000000037 14 6 0.000000088 0.000001031 -0.000002808 15 6 0.000000099 -0.000001033 -0.000001503 16 6 0.000000063 -0.000000888 -0.000000326 17 6 -0.000000196 0.000001889 0.000000189 18 6 0.000000225 -0.000001125 -0.000001302 19 6 0.000000118 -0.000000618 -0.000000411 20 6 -0.000000214 0.000002217 0.000000126 21 6 -0.000000206 -0.000001885 0.000003417 22 6 0.000000334 -0.000002678 -0.000001664 23 6 -0.000000100 0.000000964 -0.000000283 24 6 0.000000078 -0.000000327 -0.000001031 25 6 -0.000000446 0.000000041 0.000004852 26 6 0.000000107 -0.000001127 -0.000001321 27 6 -0.000000089 0.000001299 -0.000000398 28 6 0.000000073 -0.000000453 -0.000000758 29 6 -0.000000423 0.000002139 -0.000000309 30 6 -0.000000302 0.000001217 -0.000000350 31 6 0.000000263 0.000002217 -0.000000330 32 1 0.000000258 -0.000001411 -0.000002092 33 1 0.000000053 -0.000001410 0.000001538 34 1 0.000000174 -0.000002554 0.000000811 35 1 -0.000000036 0.000001996 -0.000002388 36 1 0.000000032 0.000001481 -0.000002916 37 1 0.000000186 0.000000657 -0.000004031 38 1 -0.000000278 0.000001537 0.000001735 39 1 -0.000000295 0.000002885 0.000000447 40 1 0.000000178 -0.000001608 -0.000000719 41 1 -0.000000332 0.000003435 0.000000305 42 1 0.000000129 -0.000003135 0.000002936 43 1 0.000000437 -0.000003720 -0.000001613 44 1 -0.000000436 0.000000997 0.000005768 45 1 0.000000344 -0.000002385 -0.000001719 46 1 -0.000000143 0.000001974 -0.000000295 47 1 0.000000212 -0.000000996 -0.000001194 48 1 -0.000000290 0.000003400 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000061 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 69 DE= 1.36D-11 DEPred=-3.35D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00225 0.00256 0.00355 0.00504 0.00568 Eigenvalues --- 0.00919 0.00969 0.01264 0.01438 0.01512 Eigenvalues --- 0.01639 0.01853 0.01952 0.02087 0.02103 Eigenvalues --- 0.02147 0.02155 0.02187 0.02187 0.02198 Eigenvalues --- 0.02205 0.02210 0.02220 0.02235 0.02243 Eigenvalues --- 0.02268 0.02273 0.02282 0.02333 0.02493 Eigenvalues --- 0.02506 0.02649 0.02800 0.02840 0.04035 Eigenvalues --- 0.04876 0.05133 0.05220 0.05458 0.05618 Eigenvalues --- 0.05644 0.05733 0.05991 0.06643 0.07046 Eigenvalues --- 0.07699 0.08276 0.08382 0.09255 0.12560 Eigenvalues --- 0.14353 0.14811 0.15748 0.15936 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16079 0.16196 0.16273 0.17093 Eigenvalues --- 0.17655 0.19513 0.20575 0.21325 0.22048 Eigenvalues --- 0.22461 0.22735 0.23401 0.23935 0.24035 Eigenvalues --- 0.24364 0.24487 0.24912 0.24959 0.25042 Eigenvalues --- 0.25340 0.25596 0.25975 0.26936 0.27700 Eigenvalues --- 0.28196 0.29128 0.29536 0.30665 0.31572 Eigenvalues --- 0.32547 0.32962 0.33984 0.34130 0.34458 Eigenvalues --- 0.34559 0.34576 0.34671 0.34968 0.35207 Eigenvalues --- 0.35425 0.35474 0.35501 0.35546 0.35630 Eigenvalues --- 0.35678 0.35725 0.35925 0.36083 0.36270 Eigenvalues --- 0.37082 0.39864 0.40698 0.42391 0.42494 Eigenvalues --- 0.42953 0.43236 0.44491 0.45968 0.46289 Eigenvalues --- 0.46718 0.46807 0.47358 0.47503 0.47638 Eigenvalues --- 0.48049 0.48762 0.49856 0.50579 0.52603 Eigenvalues --- 0.53073 0.53271 0.54708 0.56921 0.60912 Eigenvalues --- 0.63792 0.65694 1.29272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.20567915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51854 0.48146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 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0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.569264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560137 2.612010 2 9 0 -3.552209 -0.911018 1.745670 3 9 0 -6.943076 -0.983054 -1.477792 4 8 0 -0.785011 0.298122 -1.230236 5 7 0 -2.192981 2.003650 0.778998 6 7 0 1.566531 -1.041453 0.239812 7 7 0 -1.985870 2.739942 -0.332064 8 7 0 -3.815943 3.469115 0.763737 9 7 0 8.688775 0.796597 -1.724851 10 6 0 -1.505401 -0.183546 -0.122291 11 6 0 -0.868996 -1.543429 0.285294 12 6 0 -1.379011 0.831681 1.039045 13 6 0 -2.976901 -0.398790 -0.489384 14 6 0 -0.780944 -2.493043 -0.912041 15 6 0 0.495679 -1.356659 0.897397 16 6 0 -3.934027 -0.757209 0.457717 17 6 0 -3.423583 -0.245670 -1.802502 18 6 0 2.664846 -0.936501 1.069398 19 6 0 -5.270648 -0.959323 0.161974 20 6 0 -4.756603 -0.439932 -2.153055 21 6 0 -3.293476 2.441143 1.410237 22 6 0 2.410089 -1.179604 2.391560 23 6 0 -5.655598 -0.793388 -1.159910 24 6 0 3.969121 -0.574428 0.483279 25 6 0 -2.982709 3.607684 -0.296131 26 6 0 5.153940 -0.668141 1.225134 27 6 0 4.027183 -0.126977 -0.842671 28 6 0 6.370087 -0.314394 0.662806 29 6 0 5.239198 0.227750 -1.415800 30 6 0 6.414214 0.136012 -0.662034 31 6 0 7.674194 0.501967 -1.251082 32 1 0 -1.523722 -1.975469 1.049601 33 1 0 -0.333118 1.138599 1.117526 34 1 0 -1.706388 0.406872 1.987933 35 1 0 -0.117202 -2.072681 -1.668191 36 1 0 -1.769030 -2.648672 -1.351111 37 1 0 -0.384585 -3.459323 -0.593046 38 1 0 -1.019291 1.235597 -1.346972 39 1 0 -2.698139 0.024323 -2.560903 40 1 0 -5.980147 -1.232951 0.932585 41 1 0 -5.100877 -0.322047 -3.173282 42 1 0 -3.660540 1.989056 2.321183 43 1 0 3.088551 -1.148508 3.231067 44 1 0 -3.105053 4.364398 -1.057518 45 1 0 5.132302 -1.031942 2.246716 46 1 0 3.108878 -0.059777 -1.414066 47 1 0 7.285572 -0.389991 1.238578 48 1 0 5.282062 0.576367 -2.441548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972948 3.358161 6.047884 2.988014 0.000000 6 N 2.561388 5.337239 8.681416 3.079814 4.867988 7 N 5.886527 4.483292 6.304545 2.865530 1.348881 8 N 7.040640 4.496590 5.884320 4.818472 2.186739 9 N 9.346850 12.837528 15.734768 9.499776 11.231155 10 C 3.803262 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568458 2.873866 6.370757 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954428 4.152848 6.369616 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984173 4.305182 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754134 3.638400 18 C 2.535674 6.253780 9.939945 4.325983 5.685711 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815149 3.378823 5.778011 4.225758 1.341996 22 C 1.715946 6.003191 10.123843 5.050717 5.824235 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633959 11.094540 5.128280 6.686213 25 C 7.007684 4.991188 6.177030 4.081131 2.086264 26 C 4.701166 8.725077 12.399305 6.498742 7.830374 27 C 4.971837 8.047448 11.021925 4.846456 6.771988 28 C 6.076208 9.999025 13.500725 7.426588 8.872033 29 C 6.289646 9.411723 12.242455 6.027478 7.950362 30 C 6.757450 10.306449 13.428885 7.223432 8.924598 31 C 8.191464 11.705092 14.694259 8.461687 10.185157 32 H 2.791066 2.394228 6.061518 3.303417 4.044072 33 H 3.270009 3.867563 7.411385 2.534284 2.078943 34 H 3.209296 2.280917 6.431644 3.349234 2.061067 35 H 4.397430 4.980279 6.914918 2.501695 5.187877 36 H 4.821211 3.973565 5.437010 3.109099 5.134315 37 H 3.894853 4.690127 7.066009 3.832068 5.915816 38 H 5.159961 4.537407 6.326986 0.973331 2.546998 39 H 6.416326 4.488972 4.495267 2.346422 3.915081 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430031 42 H 5.669836 2.958611 5.834440 4.872423 2.128915 43 H 2.452487 6.809001 11.083062 6.082799 6.621429 44 H 7.964809 5.990645 6.595627 4.684765 3.126946 45 H 4.427670 8.699793 12.636815 6.990913 8.064043 46 H 4.900798 7.421498 10.094468 3.914622 6.097292 47 H 6.778662 10.862141 14.497752 8.467754 9.786915 48 H 7.115441 9.888855 12.361820 6.193066 8.263493 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613454 10.939127 13.027025 0.000000 10 C 3.209967 2.970124 4.411982 10.365814 0.000000 11 C 2.487135 4.469430 5.834295 10.043275 1.555769 12 C 3.581009 2.426866 3.601457 10.440338 1.547696 13 C 4.646237 3.295229 4.151505 11.791663 1.531796 14 C 2.990739 5.401145 6.896868 10.057731 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512206 4.080336 4.239034 12.903993 2.561977 17 C 5.450280 3.625339 4.532014 12.157366 2.550762 18 C 1.380407 6.091757 7.842418 6.862883 4.402048 19 C 6.838116 4.971760 4.699931 14.195381 3.854831 20 C 6.787464 4.593971 4.967210 13.508906 3.841881 21 C 6.092458 2.198801 1.321991 12.494304 3.526308 22 C 2.315317 6.488870 7.938758 7.763511 4.758428 23 C 7.360701 5.161071 5.025304 14.443277 4.321192 24 C 2.459640 6.863801 8.777023 5.388012 5.521766 25 C 6.526661 1.322102 1.355286 12.089954 4.072602 26 C 3.738947 8.063299 9.888811 4.831451 6.811550 27 C 2.839515 6.681075 8.776506 4.833391 5.579573 28 C 4.876647 8.952137 10.866477 3.508777 7.915605 29 C 4.223791 7.725750 9.861664 3.509797 6.879822 30 C 5.069495 8.800611 10.853502 2.596070 7.944415 31 C 6.473674 9.958412 12.036890 1.157859 9.274107 32 H 3.328334 4.935351 5.914347 10.939699 2.141181 33 H 3.021866 2.719779 4.205537 9.465232 2.158579 34 H 3.983161 3.302077 3.914871 11.045182 2.200462 35 H 2.745699 5.332776 7.092705 9.261813 2.808155 36 H 4.029908 5.488410 6.788943 11.017043 2.767010 37 H 3.216614 6.408051 7.849735 10.085618 3.494074 38 H 3.793325 2.056057 4.155113 9.725330 1.936520 39 H 5.212226 3.584640 4.916229 11.443653 2.722620 40 H 7.580829 5.773861 5.178969 15.045208 4.715652 41 H 7.524698 5.210717 5.614631 13.910564 4.717539 42 H 6.390490 3.226154 2.154151 13.049825 3.916043 43 H 3.357917 7.318859 8.664998 7.727034 5.768930 44 H 7.261541 2.101835 2.150317 12.339729 4.910939 45 H 4.091757 8.458463 10.125702 5.636079 7.098667 46 H 2.465327 5.913174 8.071497 5.653778 4.793284 47 H 5.842035 9.910754 11.762730 3.486958 8.898078 48 H 4.859239 7.871075 10.070528 3.488244 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413635 5.877776 4.268770 2.216169 19 C 4.441951 4.372846 2.449436 4.864489 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431326 6.004331 5.389249 22 C 3.914220 4.497982 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557746 7.015993 5.309531 3.584436 25 C 5.598196 3.472857 4.011136 6.515059 6.178058 26 C 6.158343 6.705486 8.314006 6.566630 4.720261 27 C 5.220269 5.804035 7.018254 5.359213 4.124497 28 C 7.352371 7.842421 9.418113 7.639627 5.970763 29 C 6.583376 7.084610 8.291869 6.625602 5.510191 30 C 7.534129 8.006996 9.407915 7.664511 6.299916 31 C 8.917970 9.344192 10.716220 8.976324 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658816 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941256 2.861602 3.750794 6.231776 5.522240 43 H 4.949315 5.355858 7.154966 5.826329 3.494614 44 H 6.457980 4.455882 4.798662 7.242040 7.036864 45 H 6.334380 6.879590 8.581742 6.861417 4.839874 46 H 4.573022 5.191686 6.164956 4.615575 3.722039 47 H 8.290727 8.752560 10.406935 8.609104 6.866841 48 H 7.054411 7.519947 8.542385 6.965681 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398096 4.190177 6.857570 4.126807 4.810238 22 C 6.645749 7.245282 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744995 1.475048 9.253363 9.116282 25 C 4.530517 4.160752 7.376257 5.128555 4.793544 26 C 9.120746 9.105985 2.508358 10.482707 10.472970 27 C 8.091296 7.513273 2.483404 9.388918 8.886503 28 C 10.315663 10.099427 3.779040 11.669339 11.478155 29 C 9.414259 8.684322 3.762842 10.693708 10.045167 30 C 10.446903 9.911034 4.266837 11.764980 11.284591 31 C 11.800691 11.136592 5.705031 13.103474 12.499017 32 H 2.764789 3.838772 4.315547 3.982448 4.802749 33 H 4.122619 4.471436 3.646388 5.449180 5.723258 34 H 2.942622 4.212121 4.664338 4.231379 5.212357 35 H 4.562686 3.779968 4.065106 5.580957 4.942165 36 H 3.396572 2.952239 5.333821 4.171889 3.800952 37 H 4.583019 4.585396 4.292713 5.540187 5.537588 38 H 3.965333 2.860468 4.912201 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330056 4.696267 7.080704 3.993440 5.207700 43 H 7.560502 8.280085 2.212981 8.906814 9.541346 44 H 5.404997 4.680725 8.118808 5.875284 5.197058 45 H 9.245232 9.498292 2.735603 10.610033 10.839691 46 H 7.320690 6.546639 2.670844 8.573771 7.909261 47 H 11.252733 11.133508 4.656007 12.615145 12.510781 48 H 9.752972 8.767689 4.633069 10.977083 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918222 2.537392 9.766435 0.000000 25 C 2.090236 7.695718 5.221100 8.150184 0.000000 26 C 9.003375 3.025040 11.070241 1.401045 9.316758 27 C 8.078545 3.766068 9.710870 1.400616 7.961469 28 C 10.076512 4.406673 12.172462 2.421670 10.187102 29 C 9.257004 4.947777 10.945538 2.421381 8.959764 30 C 10.190544 5.204642 12.115776 2.791943 10.024398 31 C 11.451324 6.618710 13.392895 4.230154 11.141230 32 H 4.771640 4.231917 4.832356 5.696926 5.925474 33 H 3.247464 3.810828 6.103121 4.673970 3.887819 34 H 2.644020 4.430034 5.190935 5.953011 4.134144 35 H 6.319814 4.864809 5.706906 4.855062 6.508473 36 H 5.987921 5.799205 4.310922 6.371331 6.459721 37 H 6.876794 4.681367 5.933981 5.332528 7.535317 38 H 3.771931 5.618759 5.064299 5.613400 3.253625 39 H 4.686726 7.215977 3.373129 7.353768 4.248606 40 H 4.576606 8.516309 2.162656 9.981156 5.824614 41 H 5.648944 9.387091 2.140922 9.782587 5.311066 42 H 1.081176 6.848204 4.882649 8.255972 3.151150 43 H 7.545283 1.079838 9.791166 2.941990 8.480724 44 H 3.134362 8.546864 5.754869 8.764131 1.080414 45 H 9.151817 2.730060 11.315512 2.161485 9.687394 46 H 7.431113 4.028041 8.798797 2.145881 7.197742 47 H 10.952674 5.071804 13.167740 3.406368 11.125392 48 H 9.584022 5.889872 11.097352 3.406282 9.060802 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806694 6.148997 8.075952 7.527913 8.390403 33 H 5.777862 4.945329 6.873930 6.188545 7.049716 34 H 6.985815 6.416475 8.216181 7.736837 8.546336 35 H 6.174868 4.652223 7.114073 5.834956 6.967788 36 H 7.647683 6.341415 8.703444 7.575834 8.671492 37 H 6.463106 5.534487 7.556013 6.774834 7.691220 38 H 6.953324 5.251459 7.813103 6.339493 7.545543 39 H 8.744640 6.942994 9.630148 8.022092 9.308767 40 H 11.152242 10.223570 12.387284 11.555184 12.571279 41 H 11.163651 9.422912 12.095397 10.502770 11.794638 42 H 9.271304 8.578383 10.424470 9.811860 10.669303 43 H 2.918964 4.303474 4.249728 5.302145 5.278850 44 H 9.937198 8.431334 10.706488 9.320233 10.423631 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374524 3.334603 0.000000 34 H 9.924494 2.566979 1.782948 0.000000 35 H 8.216364 3.061722 4.256661 4.694777 0.000000 36 H 9.955451 2.505353 4.743357 4.526531 1.777876 37 H 9.003819 2.489527 4.906078 4.832813 1.774883 38 H 8.724912 4.038435 2.560076 3.504351 3.444074 39 H 10.465614 4.291173 4.512846 4.671383 3.443195 40 H 13.936261 4.519376 6.127593 4.697638 6.468640 41 H 12.945126 5.776036 6.578453 6.220291 5.492452 42 H 11.977008 4.679783 3.639204 2.536351 6.705823 43 H 6.621317 5.168725 4.626633 5.191919 5.927366 44 H 11.451987 6.865455 4.777051 5.185851 7.122932 45 H 4.587884 6.828322 5.988083 6.993199 6.630756 46 H 4.602633 5.585742 4.437612 5.914233 3.811031 47 H 2.673017 8.952827 7.771466 9.058249 8.129073 48 H 2.673021 8.063416 6.671832 8.275715 6.063628 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797242 0.000000 39 H 3.077620 4.621773 2.399864 0.000000 40 H 4.995302 6.212455 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210642 6.993529 4.582495 5.349875 4.205961 43 H 6.844190 5.659185 6.596723 8.270926 9.355824 44 H 7.145229 8.296221 3.771417 4.611074 6.599772 45 H 7.948997 6.662768 7.476524 9.249038 11.191688 46 H 5.522710 4.943205 4.327155 5.919777 9.460100 47 H 9.684728 8.462090 8.848635 10.690285 13.295997 48 H 7.829931 7.198239 6.429597 8.000162 11.895199 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429067 7.498162 0.000000 44 H 5.515663 4.167306 9.335139 0.000000 45 H 11.601650 9.297637 2.271443 10.387129 0.000000 46 H 8.400220 7.998427 4.771060 7.636320 4.294261 47 H 13.148888 11.253856 4.707478 11.655100 2.462726 48 H 10.447392 10.229830 6.321806 9.306363 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467343428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2245 2046. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000343 -0.000002952 -0.000001803 2 9 0.000000266 -0.000002423 -0.000000583 3 9 -0.000000066 0.000001249 -0.000000293 4 8 -0.000000134 0.000001429 0.000000613 5 7 -0.000000057 -0.000001008 0.000002656 6 7 0.000000045 -0.000000086 -0.000001247 7 7 -0.000000509 -0.000000047 0.000003623 8 7 -0.000000464 -0.000001378 0.000004646 9 7 -0.000000263 0.000002745 0.000000117 10 6 -0.000000007 0.000000062 0.000000030 11 6 0.000000139 -0.000000416 -0.000001678 12 6 0.000000090 -0.000001346 0.000001302 13 6 -0.000000045 0.000000330 0.000000026 14 6 0.000000084 0.000000997 -0.000002839 15 6 0.000000275 -0.000001245 -0.000001674 16 6 0.000000099 -0.000000875 -0.000000412 17 6 -0.000000194 0.000001905 0.000000196 18 6 0.000000194 -0.000001008 -0.000001345 19 6 0.000000093 -0.000000619 -0.000000472 20 6 -0.000000207 0.000002226 0.000000114 21 6 0.000000138 -0.000001990 0.000003569 22 6 0.000000398 -0.000002917 -0.000001633 23 6 -0.000000121 0.000000936 -0.000000190 24 6 0.000000108 -0.000000299 -0.000001017 25 6 0.000000095 0.000000324 0.000004988 26 6 0.000000103 -0.000001086 -0.000001309 27 6 -0.000000075 0.000001266 -0.000000449 28 6 0.000000085 -0.000000317 -0.000000973 29 6 -0.000000172 0.000002069 -0.000000197 30 6 -0.000000062 0.000001294 -0.000000468 31 6 -0.000000231 0.000002056 -0.000000114 32 1 0.000000243 -0.000001399 -0.000002087 33 1 0.000000018 -0.000001424 0.000001545 34 1 0.000000192 -0.000002584 0.000000792 35 1 -0.000000037 0.000001996 -0.000002377 36 1 0.000000052 0.000001472 -0.000002902 37 1 0.000000196 0.000000667 -0.000004038 38 1 -0.000000263 0.000001518 0.000001727 39 1 -0.000000297 0.000002883 0.000000449 40 1 0.000000194 -0.000001610 -0.000000717 41 1 -0.000000338 0.000003440 0.000000295 42 1 0.000000079 -0.000003123 0.000002952 43 1 0.000000446 -0.000003732 -0.000001609 44 1 -0.000000489 0.000001045 0.000005743 45 1 0.000000336 -0.000002325 -0.000001700 46 1 -0.000000146 0.000001916 -0.000000310 47 1 0.000000171 -0.000000941 -0.000001167 48 1 -0.000000309 0.000003326 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005743 RMS 0.000001583 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 0.000000047 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 70 DE= -3.46D-11 DEPred=-1.57D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00274 0.00378 0.00506 0.00567 Eigenvalues --- 0.00907 0.00975 0.01277 0.01444 0.01512 Eigenvalues --- 0.01649 0.01853 0.01955 0.02088 0.02104 Eigenvalues --- 0.02147 0.02154 0.02187 0.02188 0.02198 Eigenvalues --- 0.02205 0.02210 0.02219 0.02237 0.02248 Eigenvalues --- 0.02270 0.02273 0.02282 0.02333 0.02494 Eigenvalues --- 0.02508 0.02652 0.02788 0.02855 0.04036 Eigenvalues --- 0.04881 0.05188 0.05226 0.05603 0.05645 Eigenvalues --- 0.05718 0.05740 0.06038 0.06684 0.07036 Eigenvalues --- 0.07684 0.08291 0.08386 0.09258 0.12566 Eigenvalues --- 0.14463 0.14969 0.15802 0.15942 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16081 0.16197 0.16277 0.17109 Eigenvalues --- 0.17653 0.19631 0.20628 0.21397 0.22048 Eigenvalues --- 0.22475 0.22751 0.23410 0.23969 0.24046 Eigenvalues --- 0.24378 0.24491 0.24913 0.24973 0.25051 Eigenvalues --- 0.25344 0.25584 0.25977 0.26939 0.27698 Eigenvalues --- 0.28301 0.29133 0.29523 0.30668 0.31580 Eigenvalues --- 0.32646 0.33223 0.33951 0.34139 0.34471 Eigenvalues --- 0.34562 0.34576 0.34677 0.34968 0.35228 Eigenvalues --- 0.35440 0.35476 0.35501 0.35553 0.35632 Eigenvalues --- 0.35676 0.35725 0.35923 0.36087 0.36311 Eigenvalues --- 0.37111 0.39836 0.40710 0.42389 0.42492 Eigenvalues --- 0.43014 0.43254 0.44578 0.45994 0.46368 Eigenvalues --- 0.46716 0.46826 0.47373 0.47519 0.47637 Eigenvalues --- 0.48038 0.48962 0.49849 0.50567 0.52639 Eigenvalues --- 0.53095 0.53300 0.54732 0.56912 0.60953 Eigenvalues --- 0.63987 0.65831 1.29330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.44146410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55547 0.44453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 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0.00305 -0.00000 -0.00000 0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 -0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 -0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12599 D87 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D89 -2.95425 -0.00000 -0.00001 0.00000 -0.00001 -2.95425 D90 0.18752 -0.00000 -0.00001 0.00000 -0.00001 0.18752 D91 0.19623 -0.00000 -0.00001 -0.00000 -0.00001 0.19622 D92 -2.94519 -0.00000 -0.00001 -0.00000 -0.00001 -2.94519 D93 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02234 D103 0.00843 0.00000 -0.00000 0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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=-7.899607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560135 2.612009 2 9 0 -3.552209 -0.911019 1.745669 3 9 0 -6.943076 -0.983053 -1.477792 4 8 0 -0.785011 0.298121 -1.230237 5 7 0 -2.192980 2.003648 0.778999 6 7 0 1.566531 -1.041453 0.239811 7 7 0 -1.985871 2.739941 -0.332063 8 7 0 -3.815939 3.469117 0.763743 9 7 0 8.688774 0.796597 -1.724850 10 6 0 -1.505401 -0.183547 -0.122292 11 6 0 -0.868996 -1.543430 0.285292 12 6 0 -1.379010 0.831679 1.039045 13 6 0 -2.976902 -0.398790 -0.489384 14 6 0 -0.780944 -2.493044 -0.912044 15 6 0 0.495678 -1.356660 0.897396 16 6 0 -3.934027 -0.757209 0.457716 17 6 0 -3.423583 -0.245670 -1.802503 18 6 0 2.664845 -0.936501 1.069397 19 6 0 -5.270649 -0.959322 0.161973 20 6 0 -4.756603 -0.439932 -2.153056 21 6 0 -3.293472 2.441144 1.410241 22 6 0 2.410088 -1.179605 2.391559 23 6 0 -5.655599 -0.793387 -1.159911 24 6 0 3.969120 -0.574428 0.483279 25 6 0 -2.982707 3.607686 -0.296126 26 6 0 5.153938 -0.668133 1.225137 27 6 0 4.027184 -0.126984 -0.842673 28 6 0 6.370085 -0.314386 0.662809 29 6 0 5.239199 0.227743 -1.415802 30 6 0 6.414213 0.136012 -0.662034 31 6 0 7.674194 0.501967 -1.251081 32 1 0 -1.523722 -1.975471 1.049599 33 1 0 -0.333117 1.138597 1.117525 34 1 0 -1.706386 0.406869 1.987932 35 1 0 -0.117202 -2.072681 -1.668193 36 1 0 -1.769030 -2.648673 -1.351113 37 1 0 -0.384585 -3.459324 -0.593048 38 1 0 -1.019291 1.235596 -1.346972 39 1 0 -2.698139 0.024323 -2.560904 40 1 0 -5.980148 -1.232950 0.932584 41 1 0 -5.100877 -0.322046 -3.173283 42 1 0 -3.660535 1.989056 2.321188 43 1 0 3.088550 -1.148510 3.231066 44 1 0 -3.105051 4.364400 -1.057512 45 1 0 5.132299 -1.031927 2.246721 46 1 0 3.108880 -0.059791 -1.414071 47 1 0 7.285570 -0.389976 1.238583 48 1 0 5.282063 0.576354 -2.441552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972943 3.358160 6.047884 2.988014 0.000000 6 N 2.561388 5.337238 8.681416 3.079813 4.867986 7 N 5.886523 4.483290 6.304542 2.865530 1.348881 8 N 7.040634 4.496590 5.884325 4.818474 2.186739 9 N 9.346851 12.837528 15.734769 9.499775 11.231153 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568454 2.873866 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152849 6.369617 2.809247 5.007366 15 C 1.745486 4.159754 7.817683 2.984173 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253779 9.939945 4.325982 5.685708 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597846 21 C 5.815143 3.378824 5.778016 4.225760 1.341996 22 C 1.715946 6.003190 10.123843 5.050717 5.824233 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633958 11.094540 5.128279 6.686211 25 C 7.007679 4.991188 6.177034 4.081133 2.086264 26 C 4.701166 8.725075 12.399305 6.498740 7.830368 27 C 4.971838 8.047448 11.021925 4.846456 6.771990 28 C 6.076208 9.999023 13.500724 7.426586 8.872027 29 C 6.289646 9.411723 12.242455 6.027478 7.950363 30 C 6.757450 10.306448 13.428885 7.223432 8.924596 31 C 8.191464 11.705091 14.694259 8.461686 10.185155 32 H 2.791066 2.394228 6.061518 3.303417 4.044072 33 H 3.270004 3.867563 7.411386 2.534284 2.078944 34 H 3.209291 2.280916 6.431644 3.349234 2.061067 35 H 4.397431 4.980280 6.914919 2.501695 5.187877 36 H 4.821212 3.973566 5.437011 3.109099 5.134316 37 H 3.894855 4.690128 7.066010 3.832068 5.915816 38 H 5.159959 4.537407 6.326986 0.973331 2.546999 39 H 6.416325 4.488972 4.495267 2.346423 3.915082 40 H 6.945643 2.580627 2.607604 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430032 42 H 5.669830 2.958613 5.834446 4.872424 2.128915 43 H 2.452487 6.809000 11.083061 6.082798 6.621427 44 H 7.964805 5.990645 6.595629 4.684768 3.126946 45 H 4.427670 8.699790 12.636815 6.990910 8.064034 46 H 4.900798 7.421499 10.094468 3.914624 6.097299 47 H 6.778662 10.862139 14.497752 8.467752 9.786908 48 H 7.115441 9.888855 12.361821 6.193068 8.263498 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939127 13.027022 0.000000 10 C 3.209967 2.970123 4.411983 10.365813 0.000000 11 C 2.487135 4.469430 5.834296 10.043275 1.555769 12 C 3.581007 2.426866 3.601457 10.440337 1.547696 13 C 4.646237 3.295227 4.151508 11.791663 1.531796 14 C 2.990739 5.401144 6.896870 10.057731 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080333 4.239036 12.903993 2.561977 17 C 5.450280 3.625338 4.532019 12.157366 2.550762 18 C 1.380407 6.091755 7.842414 6.862883 4.402047 19 C 6.838116 4.971758 4.699934 14.195381 3.854831 20 C 6.787464 4.593970 4.967215 13.508906 3.841881 21 C 6.092456 2.198801 1.321991 12.494301 3.526309 22 C 2.315317 6.488869 7.938754 7.763511 4.758428 23 C 7.360701 5.161069 5.025309 14.443277 4.321192 24 C 2.459640 6.863800 8.777019 5.388012 5.521765 25 C 6.526660 1.322102 1.355286 12.089952 4.072603 26 C 3.738947 8.063294 9.888802 4.831451 6.811548 27 C 2.839514 6.681079 8.776508 4.833391 5.579573 28 C 4.876647 8.952133 10.866470 3.508777 7.915604 29 C 4.223791 7.725754 9.861666 3.509797 6.879822 30 C 5.069495 8.800610 10.853499 2.596070 7.944415 31 C 6.473674 9.958412 12.036887 1.157859 9.274106 32 H 3.328334 4.935350 5.914347 10.939699 2.141181 33 H 3.021864 2.719780 4.205536 9.465230 2.158579 34 H 3.983158 3.302077 3.914871 11.045180 2.200462 35 H 2.745700 5.332776 7.092707 9.261813 2.808155 36 H 4.029908 5.488409 6.788947 11.017043 2.767011 37 H 3.216614 6.408051 7.849737 10.085618 3.494075 38 H 3.793324 2.056057 4.155114 9.725330 1.936520 39 H 5.212225 3.584639 4.916234 11.443653 2.722620 40 H 7.580828 5.773858 5.178971 15.045208 4.715652 41 H 7.524698 5.210715 5.614637 13.910565 4.717539 42 H 6.390488 3.226154 2.154151 13.049821 3.916044 43 H 3.357917 7.318858 8.664995 7.727034 5.768930 44 H 7.261541 2.101835 2.150317 12.339727 4.910941 45 H 4.091758 8.458455 10.125690 5.636079 7.098664 46 H 2.465326 5.913182 8.071504 5.653778 4.793286 47 H 5.842035 9.910748 11.762719 3.486958 8.898076 48 H 4.859238 7.871082 10.070533 3.488244 7.212911 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413633 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864490 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497980 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938171 5.557744 7.015992 5.309531 3.584436 25 C 5.598197 3.472857 4.011139 6.515061 6.178057 26 C 6.158343 6.705481 8.314005 6.566633 4.720261 27 C 5.220269 5.804036 7.018255 5.359211 4.124497 28 C 7.352372 7.842416 9.418112 7.639629 5.970764 29 C 6.583375 7.084611 8.291870 6.625600 5.510191 30 C 7.534129 8.006994 9.407915 7.664511 6.299916 31 C 8.917970 9.344190 10.716220 8.976324 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721005 1.089966 2.898343 4.204260 3.024632 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161323 5.044253 3.425975 5.658817 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941257 2.861602 3.750798 6.231778 5.522238 43 H 4.949315 5.355857 7.154965 5.826329 3.494614 44 H 6.457981 4.455882 4.798664 7.242043 7.036864 45 H 6.334381 6.879583 8.581741 6.861421 4.839874 46 H 4.573021 5.191691 6.164957 4.615569 3.722039 47 H 8.290728 8.752554 10.406933 8.609107 6.866841 48 H 7.054410 7.519950 8.542386 6.965677 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398099 4.190181 6.857566 4.126811 4.810243 22 C 6.645748 7.245282 1.368252 8.000830 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744995 1.475048 9.253362 9.116282 25 C 4.530519 4.160756 7.376255 5.128557 4.793548 26 C 9.120745 9.105984 2.508358 10.482705 10.472969 27 C 8.091296 7.513274 2.483404 9.388918 8.886504 28 C 10.315662 10.099426 3.779040 11.669338 11.478155 29 C 9.414259 8.684322 3.762842 10.693708 10.045168 30 C 10.446902 9.911033 4.266837 11.764979 11.284591 31 C 11.800691 11.136592 5.705031 13.103474 12.499017 32 H 2.764789 3.838772 4.315547 3.982448 4.802749 33 H 4.122619 4.471436 3.646385 5.449180 5.723258 34 H 2.942622 4.212121 4.664335 4.231379 5.212358 35 H 4.562687 3.779969 4.065107 5.580958 4.942166 36 H 3.396573 2.952240 5.333822 4.171890 3.800953 37 H 4.583020 4.585397 4.292713 5.540188 5.537589 38 H 3.965332 2.860468 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330060 4.696272 7.080699 3.993446 5.207706 43 H 7.560501 8.280085 2.212981 8.906813 9.541346 44 H 5.404998 4.680728 8.118806 5.875285 5.197061 45 H 9.245231 9.498291 2.735603 10.610032 10.839690 46 H 7.320691 6.546640 2.670844 8.573772 7.909262 47 H 11.252732 11.133507 4.656008 12.615144 12.510781 48 H 9.752972 8.767690 4.633069 10.977084 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918219 2.537392 9.766434 0.000000 25 C 2.090236 7.695716 5.221103 8.150181 0.000000 26 C 9.003366 3.025039 11.070241 1.401045 9.316751 27 C 8.078546 3.766069 9.710871 1.400616 7.961472 28 C 10.076504 4.406673 12.172462 2.421670 10.187095 29 C 9.257005 4.947778 10.945538 2.421381 8.959767 30 C 10.190540 5.204642 12.115776 2.791943 10.024396 31 C 11.451321 6.618711 13.392894 4.230154 11.141228 32 H 4.771641 4.231917 4.832355 5.696926 5.925475 33 H 3.247463 3.810826 6.103122 4.673967 3.887819 34 H 2.644020 4.430031 5.190935 5.953008 4.134144 35 H 6.319815 4.864809 5.706907 4.855062 6.508476 36 H 5.987924 5.799205 4.310924 6.371331 6.459724 37 H 6.876795 4.681367 5.933982 5.332528 7.535319 38 H 3.771932 5.618759 5.064298 5.613400 3.253628 39 H 4.686730 7.215977 3.373129 7.353768 4.248611 40 H 4.576609 8.516308 2.162656 9.981155 5.824615 41 H 5.648949 9.387090 2.140922 9.782586 5.311071 42 H 1.081176 6.848199 4.882655 8.255968 3.151150 43 H 7.545278 1.079838 9.791166 2.941991 8.480722 44 H 3.134362 8.546862 5.754872 8.764130 1.080414 45 H 9.151805 2.730059 11.315511 2.161485 9.687384 46 H 7.431119 4.028042 8.798798 2.145881 7.197751 47 H 10.952663 5.071804 13.167739 3.406368 11.125382 48 H 9.584027 5.889873 11.097353 3.406282 9.060809 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806695 6.148996 8.075952 7.527912 8.390403 33 H 5.777856 4.945330 6.873924 6.188546 7.049714 34 H 6.985810 6.416475 8.216176 7.736837 8.546334 35 H 6.174871 4.652220 7.114075 5.834954 6.967788 36 H 7.647685 6.341413 8.703446 7.575832 8.671492 37 H 6.463110 5.534483 7.556016 6.774831 7.691220 38 H 6.953322 5.251461 7.813100 6.339495 7.545542 39 H 8.744639 6.942995 9.630147 8.022093 9.308767 40 H 11.152241 10.223570 12.387283 11.555184 12.571279 41 H 11.163651 9.422913 12.095397 10.502770 11.794638 42 H 9.271295 8.578384 10.424462 9.811860 10.669299 43 H 2.918963 4.303475 4.249727 5.302146 5.278850 44 H 9.937191 8.431338 10.706481 9.320237 10.423630 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374522 3.334603 0.000000 34 H 9.924492 2.566978 1.782948 0.000000 35 H 8.216364 3.061722 4.256660 4.694777 0.000000 36 H 9.955451 2.505354 4.743357 4.526531 1.777876 37 H 9.003819 2.489528 4.906077 4.832812 1.774883 38 H 8.724911 4.038435 2.560076 3.504351 3.444074 39 H 10.465614 4.291173 4.512846 4.671384 3.443195 40 H 13.936261 4.519375 6.127593 4.697638 6.468641 41 H 12.945126 5.776035 6.578454 6.220291 5.492453 42 H 11.977004 4.679784 3.639203 2.536350 6.705824 43 H 6.621318 5.168725 4.626631 5.191917 5.927367 44 H 11.451986 6.865456 4.777051 5.185851 7.122934 45 H 4.587884 6.828323 5.988074 6.993192 6.630761 46 H 4.602633 5.585741 4.437618 5.914236 3.811025 47 H 2.673017 8.952828 7.771459 9.058243 8.129076 48 H 2.673021 8.063415 6.671836 8.275717 6.063624 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077620 4.621773 2.399863 0.000000 40 H 4.995303 6.212457 5.991677 4.955479 0.000000 41 H 4.453617 6.224430 4.735082 2.503623 4.296627 42 H 6.210646 6.993531 4.582497 5.349879 4.205966 43 H 6.844190 5.659185 6.596723 8.270926 9.355823 44 H 7.145233 8.296224 3.771419 4.611078 6.599773 45 H 7.949001 6.662774 7.476520 9.249037 11.191686 46 H 5.522706 4.943197 4.327161 5.919778 9.460101 47 H 9.684731 8.462095 8.848632 10.690285 13.295995 48 H 7.829928 7.198233 6.429601 8.000163 11.895199 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429067 7.498156 0.000000 44 H 5.515668 4.167306 9.335137 0.000000 45 H 11.601650 9.297624 2.271440 10.387119 0.000000 46 H 8.400221 7.998432 4.771061 7.636330 4.294261 47 H 13.148887 11.253845 4.707477 11.655091 2.462725 48 H 10.447392 10.229833 6.321808 9.306372 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468025359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003327 -0.000001862 2 9 0.000000266 -0.000002412 -0.000000589 3 9 -0.000000069 0.000001244 -0.000000293 4 8 -0.000000208 0.000001467 0.000000581 5 7 -0.000000130 -0.000000983 0.000002538 6 7 0.000000140 -0.000000256 -0.000001246 7 7 -0.000000193 0.000000299 0.000004026 8 7 -0.000000318 -0.000001035 0.000004920 9 7 -0.000000249 0.000002739 0.000000101 10 6 -0.000000010 0.000000065 0.000000057 11 6 0.000000124 -0.000000414 -0.000001668 12 6 0.000000015 -0.000001291 0.000001307 13 6 -0.000000004 0.000000322 -0.000000019 14 6 0.000000097 0.000001005 -0.000002829 15 6 0.000000195 -0.000000931 -0.000001597 16 6 0.000000084 -0.000000889 -0.000000411 17 6 -0.000000161 0.000001907 0.000000232 18 6 0.000000219 -0.000001140 -0.000001416 19 6 0.000000111 -0.000000619 -0.000000457 20 6 -0.000000233 0.000002217 0.000000119 21 6 0.000000108 -0.000002227 0.000003471 22 6 0.000000360 -0.000002610 -0.000001605 23 6 -0.000000110 0.000000942 -0.000000207 24 6 0.000000142 -0.000000330 -0.000001013 25 6 -0.000000208 -0.000000186 0.000004537 26 6 0.000000045 -0.000001119 -0.000001333 27 6 -0.000000106 0.000001276 -0.000000372 28 6 0.000000085 -0.000000382 -0.000000918 29 6 -0.000000229 0.000002124 -0.000000215 30 6 -0.000000060 0.000001296 -0.000000485 31 6 -0.000000190 0.000002081 -0.000000121 32 1 0.000000260 -0.000001420 -0.000002101 33 1 -0.000000002 -0.000001430 0.000001535 34 1 0.000000196 -0.000002562 0.000000789 35 1 -0.000000040 0.000001995 -0.000002374 36 1 0.000000042 0.000001480 -0.000002903 37 1 0.000000192 0.000000662 -0.000004037 38 1 -0.000000240 0.000001490 0.000001720 39 1 -0.000000296 0.000002885 0.000000447 40 1 0.000000194 -0.000001610 -0.000000722 41 1 -0.000000337 0.000003440 0.000000293 42 1 0.000000060 -0.000003117 0.000002955 43 1 0.000000437 -0.000003706 -0.000001606 44 1 -0.000000488 0.000001076 0.000005748 45 1 0.000000347 -0.000002352 -0.000001721 46 1 -0.000000139 0.000001949 -0.000000301 47 1 0.000000188 -0.000000975 -0.000001179 48 1 -0.000000306 0.000003361 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005748 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000048 Search for a local minimum. Step number 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 71 DE= 1.27D-11 DEPred=-7.90D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00192 0.00260 0.00346 0.00494 0.00568 Eigenvalues --- 0.00917 0.00968 0.01267 0.01443 0.01513 Eigenvalues --- 0.01654 0.01853 0.01952 0.02087 0.02103 Eigenvalues --- 0.02147 0.02155 0.02187 0.02189 0.02198 Eigenvalues --- 0.02205 0.02210 0.02220 0.02237 0.02252 Eigenvalues --- 0.02270 0.02273 0.02282 0.02335 0.02494 Eigenvalues --- 0.02506 0.02660 0.02786 0.02835 0.04036 Eigenvalues --- 0.04883 0.05151 0.05232 0.05491 0.05620 Eigenvalues --- 0.05644 0.05733 0.06011 0.06657 0.07045 Eigenvalues --- 0.07714 0.08281 0.08383 0.09256 0.12565 Eigenvalues --- 0.14399 0.14836 0.15776 0.15944 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16078 0.16196 0.16268 0.17102 Eigenvalues --- 0.17670 0.19536 0.20567 0.21404 0.22056 Eigenvalues --- 0.22466 0.22736 0.23403 0.23944 0.24029 Eigenvalues --- 0.24364 0.24497 0.24912 0.24964 0.25050 Eigenvalues --- 0.25340 0.25598 0.25975 0.26929 0.27715 Eigenvalues --- 0.28230 0.29116 0.29537 0.30662 0.31575 Eigenvalues --- 0.32596 0.32995 0.34001 0.34146 0.34466 Eigenvalues --- 0.34566 0.34576 0.34682 0.34966 0.35224 Eigenvalues --- 0.35430 0.35475 0.35501 0.35549 0.35631 Eigenvalues --- 0.35683 0.35727 0.35922 0.36086 0.36305 Eigenvalues --- 0.37089 0.39839 0.40697 0.42384 0.42506 Eigenvalues --- 0.42985 0.43240 0.44517 0.45981 0.46323 Eigenvalues --- 0.46716 0.46835 0.47365 0.47535 0.47628 Eigenvalues --- 0.48010 0.48816 0.49844 0.50579 0.52575 Eigenvalues --- 0.53043 0.53281 0.54719 0.56908 0.60939 Eigenvalues --- 0.63855 0.65744 1.29306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.43073795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91643909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.334143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751458 -1.560132 2.612015 2 9 0 -3.552210 -0.911019 1.745672 3 9 0 -6.943072 -0.983059 -1.477795 4 8 0 -0.785009 0.298123 -1.230231 5 7 0 -2.192985 2.003653 0.778996 6 7 0 1.566532 -1.041448 0.239816 7 7 0 -1.985868 2.739946 -0.332064 8 7 0 -3.815956 3.469108 0.763719 9 7 0 8.688775 0.796591 -1.724856 10 6 0 -1.505401 -0.183543 -0.122287 11 6 0 -0.868995 -1.543425 0.285302 12 6 0 -1.379014 0.831686 1.039048 13 6 0 -2.976900 -0.398789 -0.489382 14 6 0 -0.780944 -2.493043 -0.912032 15 6 0 0.495680 -1.356654 0.897403 16 6 0 -3.934027 -0.757210 0.457717 17 6 0 -3.423580 -0.245670 -1.802500 18 6 0 2.664848 -0.936499 1.069400 19 6 0 -5.270647 -0.959326 0.161973 20 6 0 -4.756599 -0.439934 -2.153056 21 6 0 -3.293488 2.441140 1.410224 22 6 0 2.410093 -1.179602 2.391562 23 6 0 -5.655596 -0.793391 -1.159912 24 6 0 3.969123 -0.574428 0.483279 25 6 0 -2.982713 3.607681 -0.296142 26 6 0 5.153945 -0.668165 1.225125 27 6 0 4.027180 -0.126953 -0.842663 28 6 0 6.370092 -0.314420 0.662796 29 6 0 5.239195 0.227774 -1.415793 30 6 0 6.414215 0.136010 -0.662037 31 6 0 7.674195 0.501963 -1.251086 32 1 0 -1.523720 -1.975463 1.049610 33 1 0 -0.333121 1.138605 1.117530 34 1 0 -1.706392 0.406878 1.987936 35 1 0 -0.117203 -2.072682 -1.668183 36 1 0 -1.769030 -2.648673 -1.351099 37 1 0 -0.384584 -3.459322 -0.593034 38 1 0 -1.019288 1.235598 -1.346968 39 1 0 -2.698136 0.024324 -2.560901 40 1 0 -5.980147 -1.232955 0.932583 41 1 0 -5.100872 -0.322049 -3.173283 42 1 0 -3.660558 1.989051 2.321168 43 1 0 3.088557 -1.148506 3.231067 44 1 0 -3.105054 4.364394 -1.057530 45 1 0 5.132310 -1.031986 2.246700 46 1 0 3.108873 -0.059734 -1.414052 47 1 0 7.285581 -0.390036 1.238560 48 1 0 5.282055 0.576409 -2.441535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733004 4.679089 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972954 3.358164 6.047883 2.988013 0.000000 6 N 2.561388 5.337240 8.681415 3.079811 4.867989 7 N 5.886530 4.483297 6.304549 2.865530 1.348881 8 N 7.040648 4.496588 5.884305 4.818466 2.186739 9 N 9.346850 12.837531 15.734766 9.499774 11.231161 10 C 3.803264 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119657 6.349562 2.386460 3.818173 12 C 3.568463 2.873867 6.370757 2.405651 1.450408 13 C 4.986786 2.364069 4.129026 2.416388 2.827549 14 C 3.954426 4.152843 6.369613 2.809248 5.007365 15 C 1.745486 4.159756 7.817684 2.984171 4.305183 16 C 5.219143 1.352134 3.584909 3.725481 3.279758 17 C 6.216647 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253783 9.939945 4.325981 5.685716 19 C 6.529122 2.337405 2.342309 4.862135 4.316476 20 C 7.368815 4.107621 2.351941 4.143653 4.597843 21 C 5.815159 3.378820 5.777998 4.225753 1.341996 22 C 1.715946 6.003196 10.123846 5.050717 5.824243 23 C 7.474334 3.588939 1.339634 4.991889 4.855151 24 C 3.982022 7.633962 11.094539 5.128278 6.686219 25 C 7.007689 4.991190 6.177026 4.081127 2.086264 26 C 4.701166 8.725084 12.399305 6.498744 7.830391 27 C 4.971837 8.047446 11.021922 4.846449 6.771980 28 C 6.076208 9.999031 13.500724 7.426590 8.872049 29 C 6.289645 9.411722 12.242451 6.027472 7.950355 30 C 6.757449 10.306452 13.428883 7.223431 8.924603 31 C 8.191463 11.705094 14.694257 8.461685 10.185163 32 H 2.791066 2.394225 6.061520 3.303417 4.044072 33 H 3.270013 3.867564 7.411385 2.534284 2.078943 34 H 3.209304 2.280918 6.431643 3.349234 2.061067 35 H 4.397428 4.980275 6.914913 2.501697 5.187877 36 H 4.821210 3.973558 5.437006 3.109102 5.134314 37 H 3.894849 4.690122 7.066006 3.832069 5.915815 38 H 5.159961 4.537409 6.326988 0.973331 2.546997 39 H 6.416327 4.488972 4.495267 2.346423 3.915077 40 H 6.945649 2.580627 2.607603 5.831931 4.984157 41 H 8.321796 5.190506 2.589462 4.773545 5.430028 42 H 5.669848 2.958604 5.834420 4.872417 2.128915 43 H 2.452487 6.809008 11.083066 6.082799 6.621438 44 H 7.964814 5.990648 6.595625 4.684762 3.126946 45 H 4.427670 8.699802 12.636816 6.990916 8.064069 46 H 4.900797 7.421493 10.094463 3.914610 6.097271 47 H 6.778662 10.862149 14.497753 8.467758 9.786938 48 H 7.115440 9.888851 12.361816 6.193059 8.263478 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613454 10.939127 13.027035 0.000000 10 C 3.209967 2.970125 4.411976 10.365814 0.000000 11 C 2.487135 4.469431 5.834290 10.043275 1.555769 12 C 3.581012 2.426866 3.601456 10.440344 1.547696 13 C 4.646236 3.295232 4.151494 11.791663 1.531796 14 C 2.990739 5.401146 6.896860 10.057731 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512206 4.080341 4.239027 12.903994 2.561977 17 C 5.450278 3.625341 4.531999 12.157363 2.550762 18 C 1.380407 6.091758 7.842425 6.862883 4.402049 19 C 6.838115 4.971766 4.699920 14.195381 3.854831 20 C 6.787462 4.593974 4.967192 13.508902 3.841881 21 C 6.092460 2.198801 1.321991 12.494315 3.526302 22 C 2.315317 6.488873 7.938770 7.763510 4.758431 23 C 7.360699 5.161076 5.025289 14.443275 4.321192 24 C 2.459640 6.863802 8.777031 5.388012 5.521767 25 C 6.526659 1.322102 1.355286 12.089958 4.072599 26 C 3.738945 8.063312 9.888835 4.831451 6.811554 27 C 2.839516 6.681061 8.776497 4.833390 5.579570 28 C 4.876646 8.952149 10.866501 3.508777 7.915609 29 C 4.223792 7.725738 9.861657 3.509797 6.879819 30 C 5.069495 8.800611 10.853511 2.596070 7.944416 31 C 6.473674 9.958413 12.036899 1.157859 9.274108 32 H 3.328334 4.935351 5.914342 10.939699 2.141181 33 H 3.021870 2.719777 4.205539 9.465239 2.158579 34 H 3.983165 3.302077 3.914871 11.045189 2.200462 35 H 2.745699 5.332777 7.092698 9.261813 2.808155 36 H 4.029908 5.488412 6.788933 11.017043 2.767010 37 H 3.216614 6.408052 7.849728 10.085617 3.494074 38 H 3.793321 2.056057 4.155108 9.725328 1.936520 39 H 5.212223 3.584639 4.916214 11.443649 2.722621 40 H 7.580829 5.773867 5.178961 15.045209 4.715652 41 H 7.524696 5.210718 5.614612 13.910559 4.717539 42 H 6.390494 3.226154 2.154151 13.049839 3.916036 43 H 3.357917 7.318863 8.665014 7.727032 5.768933 44 H 7.261539 2.101835 2.150317 12.339730 4.910937 45 H 4.091754 8.458485 10.125737 5.636080 7.098673 46 H 2.465331 5.913145 8.071472 5.653778 4.793277 47 H 5.842033 9.910773 11.762762 3.486958 8.898084 48 H 4.859241 7.871053 10.070510 3.488244 7.212905 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851137 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413640 5.877777 4.268768 2.216168 19 C 4.441950 4.372847 2.449437 4.864485 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797955 2.528503 3.431316 6.004324 5.389251 22 C 3.914220 4.497989 6.158669 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168413 6.510607 24 C 4.938171 5.557752 7.015993 5.309530 3.584436 25 C 5.598194 3.472856 4.011132 6.515055 6.178057 26 C 6.158341 6.705501 8.314009 6.566622 4.720260 27 C 5.220271 5.804030 7.018251 5.359221 4.124498 28 C 7.352370 7.842434 9.418115 7.639620 5.970762 29 C 6.583377 7.084607 8.291866 6.625609 5.510192 30 C 7.534129 8.007001 9.407915 7.664510 6.299916 31 C 8.917970 9.344197 10.716220 8.976323 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638501 34 H 2.721007 1.089966 2.898343 4.204261 3.024637 35 H 2.159029 4.166128 3.517010 1.090422 2.733231 36 H 2.170126 4.240025 2.695085 1.092390 3.442962 37 H 2.162588 4.697374 4.012194 1.092042 2.723505 38 H 3.226431 2.446553 2.690525 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905856 40 H 5.161321 5.044254 3.425975 5.658811 6.477104 41 H 5.600210 5.738211 3.423518 5.337439 6.997306 42 H 4.941251 2.861602 3.750781 6.231767 5.522243 43 H 4.949315 5.355866 7.154969 5.826327 3.494614 44 H 6.457978 4.455882 4.798659 7.242037 7.036863 45 H 6.334376 6.879611 8.581747 6.861402 4.839871 46 H 4.573026 5.191672 6.164949 4.615591 3.722042 47 H 8.290725 8.752578 10.406939 8.609094 6.866840 48 H 7.054414 7.519938 8.542380 6.965692 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767128 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398088 4.190163 6.857578 4.126797 4.810223 22 C 6.645753 7.245283 1.368252 8.000835 8.518341 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475047 9.253364 9.116281 25 C 4.530517 4.160744 7.376261 5.128554 4.793537 26 C 9.120750 9.105985 2.508357 10.482709 10.472969 27 C 8.091294 7.513269 2.483404 9.388916 8.886500 28 C 10.315667 10.099427 3.779040 11.669342 11.478154 29 C 9.414257 8.684317 3.762842 10.693706 10.045163 30 C 10.446903 9.911031 4.266837 11.764980 11.284588 31 C 11.800692 11.136589 5.705031 13.103474 12.499014 32 H 2.764788 3.838774 4.315547 3.982449 4.802752 33 H 4.122620 4.471435 3.646395 5.449180 5.723258 34 H 2.942622 4.212120 4.664345 4.231379 5.212357 35 H 4.562682 3.779967 4.065105 5.580952 4.942162 36 H 3.396566 2.952240 5.333820 4.171883 3.800951 37 H 4.583015 4.585397 4.292710 5.540183 5.537588 38 H 3.965335 2.860469 4.912199 5.016837 4.174288 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330043 4.696251 7.080715 3.993424 5.207682 43 H 7.560507 8.280087 2.212981 8.906819 9.541349 44 H 5.404998 4.680718 8.118809 5.875285 5.197052 45 H 9.245238 9.498293 2.735603 10.610037 10.839691 46 H 7.320685 6.546633 2.670843 8.573766 7.909256 47 H 11.252739 11.133509 4.656007 12.615149 12.510781 48 H 9.752967 8.767683 4.633069 10.977079 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.826686 0.000000 23 C 4.758922 8.821421 0.000000 24 C 7.918232 2.537391 9.766434 0.000000 25 C 2.090236 7.695725 5.221096 8.150187 0.000000 26 C 9.003398 3.025040 11.070242 1.401045 9.316776 27 C 8.078539 3.766066 9.710867 1.400616 7.961456 28 C 10.076534 4.406673 12.172462 2.421669 10.187119 29 C 9.257000 4.947776 10.945534 2.421381 8.959753 30 C 10.190554 5.204641 12.115774 2.791943 10.024402 31 C 11.451334 6.618710 13.392893 4.230153 11.141234 32 H 4.771635 4.231917 4.832357 5.696925 5.925471 33 H 3.247467 3.810836 6.103121 4.673977 3.887819 34 H 2.644021 4.430043 5.190934 5.953018 4.134144 35 H 6.319808 4.864807 5.706902 4.855060 6.508470 36 H 5.987911 5.799203 4.310918 6.371330 6.459716 37 H 6.876788 4.681363 5.933978 5.332526 7.535313 38 H 3.771927 5.618759 5.064300 5.613398 3.253622 39 H 4.686713 7.215977 3.373129 7.353766 4.248596 40 H 4.576598 8.516313 2.162656 9.981157 5.824614 41 H 5.648928 9.387092 2.140922 9.782584 5.311057 42 H 1.081176 6.848220 4.882630 8.255985 3.151150 43 H 7.545299 1.079838 9.791170 2.941990 8.480734 44 H 3.134362 8.546869 5.754867 8.764133 1.080414 45 H 9.151851 2.730063 11.315514 2.161485 9.687423 46 H 7.431092 4.028039 8.798792 2.145881 7.197713 47 H 10.952704 5.071805 13.167741 3.406368 11.125417 48 H 9.584009 5.889870 11.097348 3.406282 9.060779 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806692 6.148999 8.075950 7.527914 8.390403 33 H 5.777880 4.945323 6.873946 6.188542 7.049723 34 H 6.985831 6.416472 8.216195 7.736836 8.546343 35 H 6.174860 4.652231 7.114066 5.834963 6.967787 36 H 7.647675 6.341423 8.703437 7.575840 8.671491 37 H 6.463093 5.534498 7.556002 6.774843 7.691218 38 H 6.953329 5.251448 7.813107 6.339484 7.545541 39 H 8.744639 6.942990 9.630146 8.022087 9.308764 40 H 11.152245 10.223568 12.387288 11.555182 12.571280 41 H 11.163649 9.422908 12.095395 10.502765 11.794634 42 H 9.271331 8.578381 10.424496 9.811859 10.669317 43 H 2.918966 4.303471 4.249729 5.302142 5.278848 44 H 9.937215 8.431318 10.706503 9.320219 10.423633 45 H 1.084642 3.403609 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374531 3.334601 0.000000 34 H 9.924501 2.566978 1.782948 0.000000 35 H 8.216364 3.061722 4.256664 4.694779 0.000000 36 H 9.955451 2.505353 4.743358 4.526530 1.777876 37 H 9.003818 2.489527 4.906079 4.832813 1.774883 38 H 8.724910 4.038435 2.560075 3.504351 3.444075 39 H 10.465610 4.291176 4.512845 4.671383 3.443195 40 H 13.936262 4.519375 6.127594 4.697638 6.468635 41 H 12.945121 5.776038 6.578453 6.220290 5.492450 42 H 11.977022 4.679776 3.639208 2.536351 6.705816 43 H 6.621316 5.168725 4.626640 5.191930 5.927365 44 H 11.451989 6.865453 4.777050 5.185851 7.122928 45 H 4.587884 6.828317 5.988108 6.993221 6.630742 46 H 4.602633 5.585747 4.437594 5.914222 3.811050 47 H 2.673017 8.952825 7.771487 9.058268 8.129062 48 H 2.673021 8.063419 6.671823 8.275708 6.063641 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797243 0.000000 39 H 3.077624 4.621775 2.399864 0.000000 40 H 4.995294 6.212450 5.991680 4.955479 0.000000 41 H 4.453617 6.224430 4.735084 2.503623 4.296627 42 H 6.210629 6.993521 4.582491 5.349860 4.205946 43 H 6.844188 5.659181 6.596723 8.270927 9.355830 44 H 7.145226 8.296218 3.771413 4.611064 6.599774 45 H 7.948983 6.662745 7.476533 9.249038 11.191693 46 H 5.522726 4.943228 4.327135 5.919770 9.460096 47 H 9.684718 8.462073 8.848643 10.690285 13.296002 48 H 7.829943 7.198256 6.429583 8.000156 11.895195 41 42 43 44 45 41 H 0.000000 42 H 6.132265 0.000000 43 H 10.429069 7.498182 0.000000 44 H 5.515655 4.167306 9.335146 0.000000 45 H 11.601648 9.297674 2.271450 10.387157 0.000000 46 H 8.400215 7.998411 4.771055 7.636288 4.294261 47 H 13.148886 11.253891 4.707480 11.655124 2.462726 48 H 10.447385 10.229821 6.321803 9.306337 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468294588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000002982 -0.000001801 2 9 0.000000253 -0.000002420 -0.000000551 3 9 -0.000000087 0.000001247 -0.000000303 4 8 -0.000000156 0.000001369 0.000000604 5 7 -0.000000084 -0.000001288 0.000002894 6 7 -0.000000045 -0.000000147 -0.000001259 7 7 -0.000000474 0.000000033 0.000003359 8 7 -0.000000184 -0.000001570 0.000004536 9 7 -0.000000318 0.000002741 0.000000151 10 6 0.000000023 0.000000004 -0.000000023 11 6 0.000000134 -0.000000384 -0.000001660 12 6 0.000000157 -0.000001460 0.000001268 13 6 -0.000000102 0.000000348 0.000000042 14 6 0.000000074 0.000001010 -0.000002828 15 6 0.000000271 -0.000001199 -0.000001748 16 6 0.000000211 -0.000000839 -0.000000417 17 6 -0.000000232 0.000001897 0.000000182 18 6 0.000000194 -0.000001054 -0.000001176 19 6 0.000000053 -0.000000629 -0.000000465 20 6 -0.000000107 0.000002246 0.000000085 21 6 -0.000000039 -0.000001641 0.000003530 22 6 0.000000365 -0.000002895 -0.000001631 23 6 -0.000000149 0.000000937 -0.000000195 24 6 0.000000034 -0.000000316 -0.000001026 25 6 -0.000000187 0.000000530 0.000005174 26 6 0.000000315 -0.000001067 -0.000001262 27 6 -0.000000024 0.000001338 -0.000000643 28 6 0.000000072 -0.000000284 -0.000001046 29 6 -0.000000141 0.000002041 -0.000000145 30 6 -0.000000129 0.000001272 -0.000000389 31 6 -0.000000135 0.000002069 -0.000000176 32 1 0.000000253 -0.000001402 -0.000002093 33 1 0.000000073 -0.000001385 0.000001558 34 1 0.000000154 -0.000002586 0.000000802 35 1 -0.000000027 0.000001999 -0.000002385 36 1 0.000000051 0.000001466 -0.000002901 37 1 0.000000205 0.000000668 -0.000004048 38 1 -0.000000283 0.000001558 0.000001741 39 1 -0.000000288 0.000002890 0.000000450 40 1 0.000000191 -0.000001615 -0.000000698 41 1 -0.000000345 0.000003440 0.000000301 42 1 0.000000117 -0.000003143 0.000002911 43 1 0.000000449 -0.000003715 -0.000001621 44 1 -0.000000453 0.000000970 0.000005797 45 1 0.000000312 -0.000002337 -0.000001649 46 1 -0.000000183 0.000001904 -0.000000308 47 1 0.000000130 -0.000000940 -0.000001167 48 1 -0.000000324 0.000003321 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005797 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000069 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 72 DE= 1.59D-11 DEPred=-8.33D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00276 0.00377 0.00504 0.00569 Eigenvalues --- 0.00910 0.00973 0.01277 0.01450 0.01513 Eigenvalues --- 0.01660 0.01853 0.01956 0.02089 0.02104 Eigenvalues --- 0.02147 0.02154 0.02187 0.02189 0.02198 Eigenvalues --- 0.02205 0.02210 0.02220 0.02237 0.02254 Eigenvalues --- 0.02272 0.02274 0.02283 0.02337 0.02496 Eigenvalues --- 0.02508 0.02674 0.02784 0.02843 0.04037 Eigenvalues --- 0.04879 0.05181 0.05234 0.05599 0.05646 Eigenvalues --- 0.05720 0.05739 0.06047 0.06696 0.07039 Eigenvalues --- 0.07695 0.08286 0.08387 0.09257 0.12566 Eigenvalues --- 0.14466 0.14998 0.15813 0.15947 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16078 0.16196 0.16275 0.17113 Eigenvalues --- 0.17676 0.19647 0.20664 0.21393 0.22049 Eigenvalues --- 0.22475 0.22753 0.23408 0.23968 0.24058 Eigenvalues --- 0.24389 0.24496 0.24913 0.24975 0.25063 Eigenvalues --- 0.25355 0.25585 0.25978 0.26939 0.27690 Eigenvalues --- 0.28331 0.29120 0.29525 0.30671 0.31575 Eigenvalues --- 0.32665 0.33209 0.33967 0.34152 0.34475 Eigenvalues --- 0.34561 0.34576 0.34669 0.34967 0.35217 Eigenvalues --- 0.35441 0.35477 0.35500 0.35558 0.35634 Eigenvalues --- 0.35680 0.35727 0.35923 0.36089 0.36287 Eigenvalues --- 0.37128 0.39856 0.40711 0.42397 0.42490 Eigenvalues --- 0.43000 0.43291 0.44569 0.46004 0.46351 Eigenvalues --- 0.46716 0.46829 0.47377 0.47534 0.47636 Eigenvalues --- 0.48036 0.48979 0.49840 0.50588 0.52618 Eigenvalues --- 0.53091 0.53280 0.54757 0.56906 0.60942 Eigenvalues --- 0.64054 0.65784 1.29358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.59776290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24758 0.75242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 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-0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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 0.000013 0.000004 NO Predicted change in Energy=-2.022042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560135 2.612012 2 9 0 -3.552210 -0.911021 1.745669 3 9 0 -6.943073 -0.983057 -1.477798 4 8 0 -0.785010 0.298125 -1.230232 5 7 0 -2.192984 2.003651 0.779000 6 7 0 1.566531 -1.041450 0.239814 7 7 0 -1.985870 2.739945 -0.332060 8 7 0 -3.815949 3.469112 0.763734 9 7 0 8.688775 0.796591 -1.724856 10 6 0 -1.505401 -0.183544 -0.122289 11 6 0 -0.868996 -1.543426 0.285297 12 6 0 -1.379014 0.831682 1.039049 13 6 0 -2.976901 -0.398789 -0.489383 14 6 0 -0.780944 -2.493042 -0.912038 15 6 0 0.495680 -1.356657 0.897399 16 6 0 -3.934027 -0.757211 0.457715 17 6 0 -3.423580 -0.245668 -1.802502 18 6 0 2.664847 -0.936500 1.069399 19 6 0 -5.270648 -0.959325 0.161971 20 6 0 -4.756600 -0.439932 -2.153057 21 6 0 -3.293482 2.441141 1.410235 22 6 0 2.410091 -1.179605 2.391561 23 6 0 -5.655596 -0.793389 -1.159914 24 6 0 3.969122 -0.574428 0.483279 25 6 0 -2.982710 3.607685 -0.296130 26 6 0 5.153941 -0.668141 1.225133 27 6 0 4.027183 -0.126977 -0.842671 28 6 0 6.370088 -0.314396 0.662803 29 6 0 5.239198 0.227749 -1.415802 30 6 0 6.414214 0.136009 -0.662037 31 6 0 7.674195 0.501962 -1.251086 32 1 0 -1.523721 -1.975466 1.049605 33 1 0 -0.333121 1.138601 1.117531 34 1 0 -1.706392 0.406872 1.987935 35 1 0 -0.117203 -2.072679 -1.668188 36 1 0 -1.769030 -2.648672 -1.351106 37 1 0 -0.384584 -3.459321 -0.593042 38 1 0 -1.019289 1.235599 -1.346968 39 1 0 -2.698136 0.024326 -2.560902 40 1 0 -5.980148 -1.232955 0.932580 41 1 0 -5.100873 -0.322045 -3.173285 42 1 0 -3.660550 1.989052 2.321179 43 1 0 3.088554 -1.148510 3.231066 44 1 0 -3.105052 4.364399 -1.057516 45 1 0 5.132304 -1.031942 2.246715 46 1 0 3.108878 -0.059776 -1.414066 47 1 0 7.285574 -0.389993 1.238574 48 1 0 5.282061 0.576365 -2.441550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437730 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972950 3.358163 6.047884 2.988013 0.000000 6 N 2.561388 5.337240 8.681415 3.079812 4.867989 7 N 5.886527 4.483295 6.304547 2.865530 1.348880 8 N 7.040643 4.496590 5.884316 4.818470 2.186739 9 N 9.346850 12.837531 15.734766 9.499775 11.231160 10 C 3.803263 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568460 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152845 6.369614 2.809248 5.007366 15 C 1.745486 4.159756 7.817684 2.984172 4.305183 16 C 5.219141 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754134 3.638400 18 C 2.535674 6.253783 9.939945 4.325981 5.685714 19 C 6.529120 2.337405 2.342309 4.862135 4.316476 20 C 7.368814 4.107621 2.351941 4.143653 4.597845 21 C 5.815153 3.378823 5.778008 4.225757 1.341996 22 C 1.715946 6.003195 10.123845 5.050716 5.824240 23 C 7.474332 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633961 11.094539 5.128278 6.686217 25 C 7.007685 4.991190 6.177032 4.081130 2.086264 26 C 4.701166 8.725080 12.399305 6.498740 7.830378 27 C 4.971837 8.047449 11.021923 4.846454 6.771992 28 C 6.076208 9.999028 13.500724 7.426587 8.872037 29 C 6.289646 9.411725 12.242452 6.027477 7.950366 30 C 6.757450 10.306451 13.428883 7.223431 8.924603 31 C 8.191464 11.705094 14.694257 8.461686 10.185162 32 H 2.791066 2.394226 6.061519 3.303417 4.044071 33 H 3.270009 3.867564 7.411386 2.534284 2.078944 34 H 3.209300 2.280917 6.431643 3.349234 2.061067 35 H 4.397429 4.980276 6.914914 2.501696 5.187877 36 H 4.821210 3.973560 5.437007 3.109102 5.134315 37 H 3.894851 4.690124 7.066007 3.832069 5.915815 38 H 5.159961 4.537408 6.326987 0.973331 2.546998 39 H 6.416326 4.488972 4.495267 2.346423 3.915079 40 H 6.945648 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669842 2.958609 5.834433 4.872420 2.128915 43 H 2.452487 6.809006 11.083065 6.082798 6.621435 44 H 7.964811 5.990648 6.595629 4.684764 3.126946 45 H 4.427670 8.699796 12.636816 6.990911 8.064047 46 H 4.900798 7.421499 10.094465 3.914620 6.097295 47 H 6.778662 10.862145 14.497752 8.467753 9.786920 48 H 7.115441 9.888856 12.361817 6.193065 8.263497 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939129 13.027032 0.000000 10 C 3.209967 2.970124 4.411980 10.365814 0.000000 11 C 2.487135 4.469430 5.834293 10.043275 1.555769 12 C 3.581011 2.426866 3.601456 10.440343 1.547696 13 C 4.646237 3.295230 4.151502 11.791663 1.531796 14 C 2.990739 5.401145 6.896865 10.057730 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512206 4.080338 4.239033 12.903994 2.561977 17 C 5.450279 3.625340 4.532009 12.157363 2.550762 18 C 1.380407 6.091757 7.842421 6.862883 4.402049 19 C 6.838116 4.971763 4.699929 14.195381 3.854831 20 C 6.787462 4.593973 4.967204 13.508902 3.841881 21 C 6.092459 2.198801 1.321991 12.494312 3.526306 22 C 2.315317 6.488871 7.938763 7.763511 4.758430 23 C 7.360700 5.161074 5.025300 14.443275 4.321192 24 C 2.459640 6.863802 8.777027 5.388012 5.521766 25 C 6.526660 1.322102 1.355286 12.089957 4.072601 26 C 3.738947 8.063300 9.888816 4.831451 6.811550 27 C 2.839514 6.681076 8.776509 4.833391 5.579573 28 C 4.876647 8.952138 10.866484 3.508777 7.915606 29 C 4.223791 7.725751 9.861668 3.509797 6.879822 30 C 5.069494 8.800613 10.853508 2.596070 7.944416 31 C 6.473674 9.958415 12.036896 1.157859 9.274108 32 H 3.328334 4.935350 5.914344 10.939699 2.141181 33 H 3.021868 2.719779 4.205538 9.465238 2.158579 34 H 3.983164 3.302077 3.914871 11.045188 2.200462 35 H 2.745700 5.332777 7.092702 9.261812 2.808155 36 H 4.029908 5.488412 6.788940 11.017042 2.767011 37 H 3.216613 6.408052 7.849732 10.085615 3.494075 38 H 3.793323 2.056057 4.155111 9.725330 1.936520 39 H 5.212224 3.584640 4.916224 11.443649 2.722620 40 H 7.580829 5.773864 5.178968 15.045209 4.715652 41 H 7.524697 5.210718 5.614625 13.910560 4.717539 42 H 6.390493 3.226154 2.154151 13.049834 3.916040 43 H 3.357917 7.318861 8.665006 7.727034 5.768932 44 H 7.261540 2.101835 2.150317 12.339731 4.910939 45 H 4.091757 8.458464 10.125707 5.636079 7.098668 46 H 2.465327 5.913175 8.071499 5.653778 4.793285 47 H 5.842035 9.910756 11.762737 3.486958 8.898079 48 H 4.859238 7.871076 10.070532 3.488244 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413638 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449437 4.864486 5.826599 20 C 4.719824 4.818156 2.436562 4.643407 6.142647 21 C 4.797958 2.528503 3.431323 6.004329 5.389250 22 C 3.914220 4.497986 6.158668 4.777194 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510607 24 C 4.938171 5.557750 7.015993 5.309530 3.584436 25 C 5.598196 3.472857 4.011136 6.515059 6.178058 26 C 6.158343 6.705490 8.314007 6.566629 4.720261 27 C 5.220269 5.804039 7.018254 5.359213 4.124497 28 C 7.352371 7.842425 9.418113 7.639626 5.970763 29 C 6.583375 7.084614 8.291868 6.625601 5.510191 30 C 7.534128 8.007000 9.407915 7.664510 6.299916 31 C 8.917970 9.344197 10.716220 8.976323 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638500 34 H 2.721006 1.089966 2.898342 4.204260 3.024636 35 H 2.159029 4.166127 3.517010 1.090422 2.733231 36 H 2.170126 4.240026 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446553 2.690524 3.761481 3.748614 39 H 3.728868 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658812 6.477104 41 H 5.600209 5.738211 3.423518 5.337438 6.997305 42 H 4.941254 2.861602 3.750789 6.231772 5.522242 43 H 4.949315 5.355863 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798662 7.242040 7.036863 45 H 6.334380 6.879594 8.581743 6.861416 4.839874 46 H 4.573022 5.191690 6.164955 4.615574 3.722039 47 H 8.290727 8.752564 10.406935 8.609103 6.866841 48 H 7.054411 7.519951 8.542384 6.965680 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398094 4.190172 6.857574 4.126805 4.810233 22 C 6.645751 7.245283 1.368252 8.000834 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116281 25 C 4.530519 4.160751 7.376258 5.128557 4.793544 26 C 9.120748 9.105983 2.508358 10.482708 10.472968 27 C 8.091296 7.513271 2.483404 9.388918 8.886501 28 C 10.315665 10.099425 3.779040 11.669340 11.478154 29 C 9.414259 8.684319 3.762842 10.693707 10.045164 30 C 10.446903 9.911031 4.266837 11.764980 11.284588 31 C 11.800692 11.136589 5.705031 13.103474 12.499014 32 H 2.764789 3.838774 4.315547 3.982449 4.802751 33 H 4.122619 4.471436 3.646392 5.449180 5.723258 34 H 2.942622 4.212120 4.664342 4.231378 5.212357 35 H 4.562683 3.779966 4.065106 5.580953 4.942162 36 H 3.396568 2.952241 5.333821 4.171884 3.800951 37 H 4.583016 4.585397 4.292711 5.540185 5.537588 38 H 3.965334 2.860468 4.912199 5.016835 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330052 4.696261 7.080710 3.993435 5.207694 43 H 7.560505 8.280086 2.212981 8.906817 9.541347 44 H 5.404999 4.680725 8.118808 5.875287 5.197058 45 H 9.245234 9.498291 2.735603 10.610035 10.839690 46 H 7.320690 6.546637 2.670843 8.573770 7.909258 47 H 11.252735 11.133506 4.656007 12.615147 12.510780 48 H 9.752971 8.767686 4.633069 10.977082 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826679 0.000000 23 C 4.758932 8.821420 0.000000 24 C 7.918228 2.537392 9.766434 0.000000 25 C 2.090236 7.695721 5.221101 8.150185 0.000000 26 C 9.003381 3.025039 11.070241 1.401045 9.316760 27 C 8.078549 3.766068 9.710869 1.400616 7.961470 28 C 10.076519 4.406673 12.172461 2.421669 10.187105 29 C 9.257010 4.947777 10.945536 2.421381 8.959766 30 C 10.190550 5.204642 12.115775 2.791943 10.024401 31 C 11.451331 6.618711 13.392893 4.230154 11.141233 32 H 4.771638 4.231917 4.832357 5.696926 5.925473 33 H 3.247465 3.810832 6.103122 4.673974 3.887819 34 H 2.644020 4.430040 5.190934 5.953016 4.134144 35 H 6.319811 4.864808 5.706902 4.855061 6.508473 36 H 5.987917 5.799204 4.310919 6.371330 6.459721 37 H 6.876792 4.681364 5.933979 5.332526 7.535316 38 H 3.771929 5.618759 5.064299 5.613399 3.253624 39 H 4.686721 7.215977 3.373129 7.353766 4.248604 40 H 4.576604 8.516312 2.162656 9.981157 5.824616 41 H 5.648939 9.387091 2.140922 9.782584 5.311065 42 H 1.081176 6.848212 4.882642 8.255979 3.151150 43 H 7.545291 1.079838 9.791169 2.941991 8.480729 44 H 3.134362 8.546866 5.754871 8.764132 1.080414 45 H 9.151824 2.730060 11.315512 2.161485 9.687396 46 H 7.431116 4.028041 8.798795 2.145881 7.197743 47 H 10.952681 5.071804 13.167740 3.406368 11.125395 48 H 9.584027 5.889873 11.097350 3.406282 9.060804 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806694 6.148997 8.075952 7.527912 8.390403 33 H 5.777867 4.945334 6.873935 6.188551 7.049722 34 H 6.985821 6.416479 8.216187 7.736842 8.546342 35 H 6.174868 4.652223 7.114073 5.834955 6.967787 36 H 7.647682 6.341415 8.703443 7.575833 8.671491 37 H 6.463103 5.534485 7.556011 6.774832 7.691217 38 H 6.953323 5.251458 7.813102 6.339493 7.545542 39 H 8.744638 6.942991 9.630145 8.022089 9.308764 40 H 11.152244 10.223570 12.387286 11.555184 12.571280 41 H 11.163649 9.422909 12.095394 10.502766 11.794634 42 H 9.271313 8.578389 10.424479 9.811867 10.669312 43 H 2.918964 4.303475 4.249728 5.302145 5.278850 44 H 9.937199 8.431335 10.706489 9.320234 10.423633 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374530 3.334601 0.000000 34 H 9.924500 2.566977 1.782948 0.000000 35 H 8.216364 3.061722 4.256663 4.694778 0.000000 36 H 9.955450 2.505353 4.743358 4.526530 1.777876 37 H 9.003816 2.489527 4.906078 4.832812 1.774883 38 H 8.724911 4.038435 2.560076 3.504351 3.444075 39 H 10.465610 4.291175 4.512846 4.671383 3.443194 40 H 13.936262 4.519376 6.127594 4.697637 6.468636 41 H 12.945122 5.776037 6.578453 6.220290 5.492449 42 H 11.977017 4.679780 3.639206 2.536351 6.705820 43 H 6.621318 5.168725 4.626637 5.191926 5.927366 44 H 11.451989 6.865455 4.777050 5.185851 7.122931 45 H 4.587884 6.828322 5.988086 6.993205 6.630756 46 H 4.602633 5.585742 4.437617 5.914237 3.811031 47 H 2.673017 8.952827 7.771471 9.058255 8.129072 48 H 2.673021 8.063416 6.671839 8.275720 6.063627 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077623 4.621774 2.399864 0.000000 40 H 4.995296 6.212452 5.991679 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210636 6.993526 4.582493 5.349869 4.205956 43 H 6.844188 5.659182 6.596723 8.270927 9.355828 44 H 7.145231 8.296221 3.771416 4.611072 6.599775 45 H 7.948996 6.662765 7.476523 9.249036 11.191690 46 H 5.522711 4.943204 4.327155 5.919773 9.460100 47 H 9.684727 8.462087 8.848635 10.690283 13.295999 48 H 7.829931 7.198237 6.429597 8.000159 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132277 0.000000 43 H 10.429068 7.498173 0.000000 44 H 5.515663 4.167306 9.335142 0.000000 45 H 11.601648 9.297646 2.271442 10.387130 0.000000 46 H 8.400216 7.998431 4.771060 7.636320 4.294261 47 H 13.148885 11.253867 4.707478 11.655102 2.462725 48 H 10.447387 10.229836 6.321807 9.306364 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466683523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000379 -0.000003032 -0.000001861 2 9 0.000000253 -0.000002418 -0.000000590 3 9 -0.000000090 0.000001242 -0.000000298 4 8 -0.000000146 0.000001397 0.000000575 5 7 -0.000000023 -0.000001141 0.000002783 6 7 0.000000091 -0.000000144 -0.000001311 7 7 -0.000000321 0.000000158 0.000003612 8 7 -0.000000241 -0.000001316 0.000004648 9 7 -0.000000222 0.000002752 0.000000096 10 6 0.000000008 -0.000000008 0.000000059 11 6 0.000000136 -0.000000421 -0.000001664 12 6 0.000000071 -0.000001389 0.000001305 13 6 -0.000000053 0.000000354 -0.000000032 14 6 0.000000079 0.000001013 -0.000002828 15 6 0.000000196 -0.000001162 -0.000001597 16 6 0.000000100 -0.000000878 -0.000000350 17 6 -0.000000198 0.000001902 0.000000194 18 6 0.000000161 -0.000001088 -0.000001280 19 6 0.000000097 -0.000000623 -0.000000455 20 6 -0.000000207 0.000002229 0.000000118 21 6 -0.000000008 -0.000001951 0.000003481 22 6 0.000000382 -0.000002832 -0.000001598 23 6 -0.000000082 0.000000953 -0.000000223 24 6 0.000000056 -0.000000303 -0.000001036 25 6 -0.000000265 0.000000236 0.000004948 26 6 0.000000267 -0.000001117 -0.000001264 27 6 -0.000000054 0.000001346 -0.000000560 28 6 0.000000117 -0.000000302 -0.000001137 29 6 -0.000000053 0.000002103 -0.000000096 30 6 0.000000008 0.000001301 -0.000000470 31 6 -0.000000447 0.000002007 -0.000000014 32 1 0.000000260 -0.000001401 -0.000002111 33 1 0.000000043 -0.000001403 0.000001537 34 1 0.000000183 -0.000002576 0.000000799 35 1 -0.000000028 0.000002000 -0.000002389 36 1 0.000000049 0.000001478 -0.000002900 37 1 0.000000197 0.000000674 -0.000004041 38 1 -0.000000261 0.000001547 0.000001732 39 1 -0.000000289 0.000002881 0.000000448 40 1 0.000000194 -0.000001613 -0.000000708 41 1 -0.000000337 0.000003441 0.000000299 42 1 0.000000090 -0.000003126 0.000002940 43 1 0.000000444 -0.000003714 -0.000001623 44 1 -0.000000460 0.000001006 0.000005776 45 1 0.000000320 -0.000002383 -0.000001698 46 1 -0.000000178 0.000001955 -0.000000292 47 1 0.000000126 -0.000000995 -0.000001183 48 1 -0.000000347 0.000003362 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005776 RMS 0.000001585 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 0.000000037 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 73 DE= 5.91D-12 DEPred=-2.02D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00214 0.00256 0.00346 0.00501 0.00565 Eigenvalues --- 0.00918 0.00970 0.01265 0.01445 0.01513 Eigenvalues --- 0.01660 0.01853 0.01951 0.02088 0.02103 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02220 0.02237 0.02255 Eigenvalues --- 0.02271 0.02274 0.02282 0.02337 0.02493 Eigenvalues --- 0.02507 0.02664 0.02785 0.02820 0.04038 Eigenvalues --- 0.04881 0.05157 0.05241 0.05494 0.05618 Eigenvalues --- 0.05644 0.05733 0.06030 0.06648 0.07037 Eigenvalues --- 0.07711 0.08278 0.08383 0.09253 0.12563 Eigenvalues --- 0.14371 0.14802 0.15762 0.15945 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16076 0.16195 0.16266 0.17104 Eigenvalues --- 0.17684 0.19509 0.20556 0.21360 0.22056 Eigenvalues --- 0.22462 0.22735 0.23401 0.23940 0.24034 Eigenvalues --- 0.24369 0.24499 0.24913 0.24965 0.25057 Eigenvalues --- 0.25345 0.25593 0.25975 0.26927 0.27694 Eigenvalues --- 0.28210 0.29123 0.29542 0.30639 0.31578 Eigenvalues --- 0.32581 0.32988 0.34000 0.34154 0.34462 Eigenvalues --- 0.34564 0.34575 0.34675 0.34966 0.35216 Eigenvalues --- 0.35431 0.35474 0.35502 0.35549 0.35630 Eigenvalues --- 0.35684 0.35727 0.35923 0.36087 0.36297 Eigenvalues --- 0.37087 0.39794 0.40698 0.42405 0.42478 Eigenvalues --- 0.42982 0.43224 0.44517 0.45973 0.46329 Eigenvalues --- 0.46713 0.46818 0.47369 0.47529 0.47630 Eigenvalues --- 0.48015 0.48792 0.49839 0.50598 0.52562 Eigenvalues --- 0.53046 0.53269 0.54725 0.56906 0.60923 Eigenvalues --- 0.63889 0.65732 1.29298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.95061977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13953340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00323 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 -0.00000 0.00000 0.00000 0.00000 -2.89203 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02885 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 -0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12546 0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 -0.00000 0.00000 -0.00001 -0.00001 1.96437 D14 -2.24266 -0.00000 0.00000 -0.00001 -0.00001 -2.24267 D15 -0.17233 -0.00000 0.00000 -0.00001 -0.00001 -0.17234 D16 -0.02049 0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01883 0.00000 0.00000 0.00001 0.00001 -3.01883 D19 0.12907 -0.00000 0.00000 0.00001 0.00001 0.12908 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 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0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 -0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 D64 -1.28021 0.00000 0.00000 0.00000 0.00000 -1.28020 D65 -2.25863 0.00000 0.00000 0.00000 0.00000 -2.25863 D66 0.88208 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17268 0.00000 0.00000 0.00000 0.00000 -0.17268 D68 2.96803 0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 0.00000 0.00000 0.00000 -3.12598 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95425 0.00000 0.00000 0.00005 0.00005 -2.95420 D90 0.18752 0.00000 0.00000 0.00005 0.00005 0.18757 D91 0.19623 0.00000 0.00000 0.00005 0.00005 0.19627 D92 -2.94519 0.00000 0.00000 0.00005 0.00005 -2.94514 D93 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000029 0.000004 NO Predicted change in Energy=-1.288714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751457 -1.560126 2.612018 2 9 0 -3.552208 -0.911013 1.745675 3 9 0 -6.943074 -0.983060 -1.477789 4 8 0 -0.785009 0.298117 -1.230234 5 7 0 -2.192982 2.003654 0.778988 6 7 0 1.566531 -1.041448 0.239818 7 7 0 -1.985866 2.739943 -0.332074 8 7 0 -3.815954 3.469108 0.763706 9 7 0 8.688773 0.796597 -1.724853 10 6 0 -1.505400 -0.183545 -0.122288 11 6 0 -0.868995 -1.543426 0.285304 12 6 0 -1.379012 0.831687 1.039044 13 6 0 -2.976900 -0.398791 -0.489381 14 6 0 -0.780944 -2.493048 -0.912026 15 6 0 0.495680 -1.356654 0.897405 16 6 0 -3.934026 -0.757208 0.457720 17 6 0 -3.423581 -0.245675 -1.802500 18 6 0 2.664848 -0.936498 1.069401 19 6 0 -5.270647 -0.959323 0.161978 20 6 0 -4.756601 -0.439939 -2.153053 21 6 0 -3.293486 2.441141 1.410215 22 6 0 2.410093 -1.179600 2.391564 23 6 0 -5.655597 -0.793392 -1.159907 24 6 0 3.969122 -0.574426 0.483281 25 6 0 -2.982710 3.607680 -0.296153 26 6 0 5.153948 -0.668192 1.225117 27 6 0 4.027176 -0.126923 -0.842652 28 6 0 6.370095 -0.314445 0.662788 29 6 0 5.239190 0.227805 -1.415782 30 6 0 6.414213 0.136014 -0.662034 31 6 0 7.674193 0.501968 -1.251083 32 1 0 -1.523721 -1.975462 1.049614 33 1 0 -0.333118 1.138606 1.117523 34 1 0 -1.706389 0.406883 1.987933 35 1 0 -0.117203 -2.072689 -1.668179 36 1 0 -1.769030 -2.648679 -1.351094 37 1 0 -0.384585 -3.459325 -0.593025 38 1 0 -1.019287 1.235591 -1.346974 39 1 0 -2.698137 0.024315 -2.560902 40 1 0 -5.980147 -1.232949 0.932589 41 1 0 -5.100874 -0.322057 -3.173281 42 1 0 -3.660556 1.989055 2.321159 43 1 0 3.088558 -1.148502 3.231069 44 1 0 -3.105051 4.364390 -1.057544 45 1 0 5.132316 -1.032038 2.246683 46 1 0 3.108865 -0.059683 -1.414034 47 1 0 7.285586 -0.390084 1.238544 48 1 0 5.282047 0.576463 -2.441516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972952 3.358164 6.047883 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079810 4.867986 7 N 5.886528 4.483297 6.304548 2.865531 1.348881 8 N 7.040646 4.496585 5.884299 4.818465 2.186739 9 N 9.346849 12.837528 15.734766 9.499773 11.231153 10 C 3.803263 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119657 6.349562 2.386460 3.818173 12 C 3.568461 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827549 14 C 3.954426 4.152844 6.369615 2.809247 5.007365 15 C 1.745486 4.159755 7.817684 2.984171 4.305182 16 C 5.219141 1.352134 3.584909 3.725481 3.279758 17 C 6.216647 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253781 9.939945 4.325981 5.685714 19 C 6.529120 2.337405 2.342309 4.862135 4.316476 20 C 7.368815 4.107621 2.351941 4.143653 4.597843 21 C 5.815156 3.378818 5.777994 4.225753 1.341996 22 C 1.715946 6.003195 10.123846 5.050718 5.824243 23 C 7.474332 3.588939 1.339634 4.991890 4.855151 24 C 3.982021 7.633960 11.094539 5.128277 6.686215 25 C 7.007687 4.991189 6.177025 4.081128 2.086264 26 C 4.701167 8.725085 12.399306 6.498747 7.830401 27 C 4.971835 8.047440 11.021921 4.846442 6.771959 28 C 6.076208 9.999032 13.500725 7.426593 8.872055 29 C 6.289644 9.411716 12.242451 6.027466 7.950335 30 C 6.757449 10.306449 13.428883 7.223429 8.924597 31 C 8.191462 11.705091 14.694257 8.461684 10.185155 32 H 2.791066 2.394225 6.061519 3.303417 4.044072 33 H 3.270011 3.867564 7.411385 2.534284 2.078943 34 H 3.209301 2.280918 6.431644 3.349234 2.061067 35 H 4.397429 4.980276 6.914916 2.501696 5.187876 36 H 4.821210 3.973560 5.437009 3.109101 5.134315 37 H 3.894850 4.690123 7.066009 3.832068 5.915815 38 H 5.159960 4.537409 6.326988 0.973331 2.546997 39 H 6.416327 4.488972 4.495267 2.346423 3.915077 40 H 6.945648 2.580627 2.607603 5.831931 4.984156 41 H 8.321796 5.190506 2.589462 4.773546 5.430028 42 H 5.669845 2.958600 5.834415 4.872416 2.128915 43 H 2.452488 6.809007 11.083066 6.082799 6.621438 44 H 7.964812 5.990648 6.595624 4.684762 3.126947 45 H 4.427671 8.699806 12.636817 6.990923 8.064090 46 H 4.900795 7.421483 10.094462 3.914595 6.097236 47 H 6.778663 10.862152 14.497754 8.467763 9.786952 48 H 7.115439 9.888843 12.361815 6.193049 8.263448 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939120 13.027027 0.000000 10 C 3.209966 2.970125 4.411975 10.365812 0.000000 11 C 2.487135 4.469431 5.834289 10.043275 1.555769 12 C 3.581008 2.426866 3.601456 10.440337 1.547696 13 C 4.646236 3.295231 4.151491 11.791661 1.531796 14 C 2.990740 5.401146 6.896859 10.057733 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080340 4.239023 12.903992 2.561977 17 C 5.450278 3.625341 4.531995 12.157363 2.550762 18 C 1.380407 6.091756 7.842423 6.862882 4.402048 19 C 6.838115 4.971765 4.699916 14.195380 3.854831 20 C 6.787462 4.593973 4.967187 13.508903 3.841881 21 C 6.092457 2.198801 1.321991 12.494307 3.526301 22 C 2.315318 6.488874 7.938770 7.763509 4.758431 23 C 7.360699 5.161075 5.025284 14.443274 4.321192 24 C 2.459640 6.863799 8.777028 5.388011 5.521766 25 C 6.526657 1.322102 1.355286 12.089949 4.072599 26 C 3.738943 8.063323 9.888847 4.831451 6.811557 27 C 2.839519 6.681039 8.776474 4.833390 5.579563 28 C 4.876644 8.952157 10.866510 3.508777 7.915611 29 C 4.223794 7.725716 9.861635 3.509796 6.879813 30 C 5.069495 8.800605 10.853505 2.596070 7.944414 31 C 6.473674 9.958406 12.036892 1.157859 9.274105 32 H 3.328335 4.935351 5.914340 10.939699 2.141181 33 H 3.021866 2.719777 4.205540 9.465231 2.158579 34 H 3.983161 3.302077 3.914871 11.045182 2.200462 35 H 2.745700 5.332777 7.092696 9.261815 2.808155 36 H 4.029908 5.488412 6.788931 11.017045 2.767011 37 H 3.216615 6.408052 7.849726 10.085620 3.494074 38 H 3.793319 2.056057 4.155107 9.725324 1.936520 39 H 5.212223 3.584640 4.916211 11.443650 2.722621 40 H 7.580828 5.773866 5.178956 15.045207 4.715652 41 H 7.524697 5.210718 5.614607 13.910561 4.717539 42 H 6.390491 3.226154 2.154151 13.049832 3.916034 43 H 3.357917 7.318864 8.665015 7.727030 5.768933 44 H 7.261537 2.101835 2.150317 12.339722 4.910937 45 H 4.091750 8.458507 10.125763 5.636080 7.098679 46 H 2.465336 5.913106 8.071433 5.653778 4.793265 47 H 5.842031 9.910789 11.762782 3.486957 8.898088 48 H 4.859243 7.871020 10.070475 3.488244 7.212896 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851139 4.491654 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670316 4.413638 5.877776 4.268768 2.216168 19 C 4.441951 4.372847 2.449437 4.864487 5.826599 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797954 2.528502 3.431313 6.004323 5.389249 22 C 3.914220 4.497989 6.158669 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557748 7.015992 5.309530 3.584436 25 C 5.598194 3.472857 4.011132 6.515055 6.178057 26 C 6.158338 6.705507 8.314011 6.566614 4.720258 27 C 5.220274 5.804013 7.018247 5.359232 4.124500 28 C 7.352368 7.842438 9.418117 7.639614 5.970761 29 C 6.583380 7.084592 8.291862 6.625619 5.510193 30 C 7.534129 8.006996 9.407914 7.664512 6.299916 31 C 8.917970 9.344191 10.716219 8.976325 7.720202 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638500 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226431 2.446553 2.690525 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905856 40 H 5.161322 5.044254 3.425975 5.658813 6.477104 41 H 5.600210 5.738211 3.423518 5.337440 6.997306 42 H 4.941249 2.861602 3.750777 6.231765 5.522241 43 H 4.949315 5.355866 7.154970 5.826326 3.494614 44 H 6.457978 4.455882 4.798659 7.242037 7.036862 45 H 6.334371 6.879626 8.581750 6.861387 4.839868 46 H 4.573031 5.191644 6.164942 4.615613 3.722045 47 H 8.290722 8.752587 10.406942 8.609084 6.866838 48 H 7.054417 7.519916 8.542375 6.965708 6.147735 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398085 4.190160 6.857576 4.126793 4.810219 22 C 6.645752 7.245284 1.368252 8.000834 8.518342 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475047 9.253363 9.116281 25 C 4.530516 4.160744 7.376259 5.128553 4.793536 26 C 9.120751 9.105987 2.508357 10.482710 10.472971 27 C 8.091289 7.513267 2.483404 9.388913 8.886499 28 C 10.315668 10.099429 3.779040 11.669342 11.478156 29 C 9.414253 8.684316 3.762841 10.693703 10.045163 30 C 10.446902 9.911031 4.266836 11.764979 11.284589 31 C 11.800690 11.136589 5.705030 13.103473 12.499015 32 H 2.764788 3.838774 4.315547 3.982448 4.802751 33 H 4.122620 4.471435 3.646392 5.449180 5.723257 34 H 2.942622 4.212121 4.664342 4.231379 5.212357 35 H 4.562683 3.779968 4.065105 5.580954 4.942165 36 H 3.396568 2.952242 5.333820 4.171886 3.800953 37 H 4.583016 4.585398 4.292710 5.540185 5.537590 38 H 3.965335 2.860469 4.912198 5.016837 4.174288 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330038 4.696247 7.080713 3.993418 5.207677 43 H 7.560507 8.280088 2.212980 8.906818 9.541349 44 H 5.404997 4.680718 8.118808 5.875284 5.197051 45 H 9.245241 9.498296 2.735602 10.610039 10.839692 46 H 7.320678 6.546629 2.670843 8.573761 7.909254 47 H 11.252741 11.133511 4.656007 12.615151 12.510783 48 H 9.752962 8.767680 4.633069 10.977075 10.094094 21 22 23 24 25 21 C 0.000000 22 C 6.826686 0.000000 23 C 4.758918 8.821421 0.000000 24 C 7.918228 2.537391 9.766434 0.000000 25 C 2.090236 7.695726 5.221095 8.150184 0.000000 26 C 9.003409 3.025042 11.070243 1.401045 9.316789 27 C 8.078518 3.766064 9.710866 1.400616 7.961433 28 C 10.076542 4.406674 12.172463 2.421669 10.187128 29 C 9.256980 4.947774 10.945533 2.421381 8.959730 30 C 10.190548 5.204640 12.115774 2.791942 10.024395 31 C 11.451327 6.618708 13.392892 4.230153 11.141226 32 H 4.771634 4.231917 4.832357 5.696926 5.925472 33 H 3.247467 3.810836 6.103121 4.673972 3.887819 34 H 2.644021 4.430042 5.190934 5.953014 4.134144 35 H 6.319806 4.864806 5.706904 4.855061 6.508469 36 H 5.987910 5.799203 4.310921 6.371330 6.459717 37 H 6.876786 4.681361 5.933981 5.332527 7.535313 38 H 3.771926 5.618760 5.064300 5.613397 3.253622 39 H 4.686711 7.215978 3.373129 7.353766 4.248597 40 H 4.576594 8.516313 2.162656 9.981156 5.824614 41 H 5.648925 9.387093 2.140922 9.782585 5.311056 42 H 1.081176 6.848220 4.882624 8.255981 3.151150 43 H 7.545299 1.079838 9.791170 2.941989 8.480734 44 H 3.134362 8.546870 5.754866 8.764130 1.080414 45 H 9.151874 2.730066 11.315515 2.161485 9.687447 46 H 7.431057 4.028036 8.798790 2.145881 7.197672 47 H 10.952721 5.071807 13.167743 3.406368 11.125436 48 H 9.583978 5.889868 11.097346 3.406281 9.060743 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806690 6.149002 8.075948 7.527917 8.390403 33 H 5.777889 4.945302 6.873951 6.188523 7.049716 34 H 6.985836 6.416457 8.216198 7.736822 8.546337 35 H 6.174852 4.652244 7.114060 5.834974 6.967789 36 H 7.647668 6.341433 8.703432 7.575850 8.671493 37 H 6.463081 5.534514 7.555993 6.774858 7.691221 38 H 6.953336 5.251435 7.813112 6.339472 7.545538 39 H 8.744641 6.942988 9.630149 8.022087 9.308765 40 H 11.152246 10.223565 12.387288 11.555179 12.571278 41 H 11.163651 9.422909 12.095396 10.502766 11.794636 42 H 9.271341 8.578361 10.424503 9.811841 10.669310 43 H 2.918969 4.303467 4.249730 5.302137 5.278846 44 H 9.937228 8.431294 10.706513 9.320195 10.423626 45 H 1.084642 3.403609 2.134423 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374523 3.334602 0.000000 34 H 9.924494 2.566978 1.782948 0.000000 35 H 8.216366 3.061722 4.256662 4.694778 0.000000 36 H 9.955453 2.505353 4.743358 4.526531 1.777876 37 H 9.003820 2.489527 4.906078 4.832812 1.774883 38 H 8.724906 4.038435 2.560075 3.504350 3.444074 39 H 10.465611 4.291175 4.512845 4.671383 3.443196 40 H 13.936260 4.519375 6.127594 4.697638 6.468637 41 H 12.945123 5.776038 6.578452 6.220290 5.492452 42 H 11.977015 4.679774 3.639209 2.536352 6.705814 43 H 6.621313 5.168725 4.626641 5.191928 5.927364 44 H 11.451981 6.865453 4.777050 5.185851 7.122928 45 H 4.587884 6.828312 5.988127 6.993234 6.630727 46 H 4.602632 5.585752 4.437559 5.914197 3.811075 47 H 2.673017 8.952822 7.771499 9.058276 8.129052 48 H 2.673021 8.063423 6.671795 8.275688 6.063659 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077624 4.621776 2.399864 0.000000 40 H 4.995298 6.212452 5.991680 4.955479 0.000000 41 H 4.453619 6.224432 4.735084 2.503623 4.296627 42 H 6.210627 6.993519 4.582490 5.349857 4.205941 43 H 6.844188 5.659180 6.596724 8.270928 9.355829 44 H 7.145227 8.296218 3.771414 4.611065 6.599773 45 H 7.948969 6.662722 7.476546 9.249040 11.191695 46 H 5.522746 4.943259 4.327109 5.919766 9.460091 47 H 9.684708 8.462058 8.848652 10.690288 13.296003 48 H 7.829959 7.198279 6.429563 8.000154 11.895191 41 42 43 44 45 41 H 0.000000 42 H 6.132261 0.000000 43 H 10.429070 7.498182 0.000000 44 H 5.515654 4.167306 9.335147 0.000000 45 H 11.601649 9.297696 2.271459 10.387183 0.000000 46 H 8.400215 7.998378 4.771050 7.636246 4.294261 47 H 13.148888 11.253906 4.707484 11.655144 2.462727 48 H 10.447386 10.229792 6.321797 9.306298 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471648954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3361 2944. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003393 -0.000001842 2 9 0.000000282 -0.000002414 -0.000000525 3 9 -0.000000056 0.000001252 -0.000000298 4 8 -0.000000222 0.000001418 0.000000588 5 7 -0.000000260 -0.000001309 0.000002772 6 7 -0.000000077 -0.000000347 -0.000001238 7 7 -0.000000196 0.000000293 0.000003624 8 7 -0.000000002 -0.000001349 0.000004828 9 7 -0.000000380 0.000002725 0.000000179 10 6 0.000000033 0.000000067 -0.000000056 11 6 0.000000158 -0.000000357 -0.000001657 12 6 0.000000126 -0.000001412 0.000001235 13 6 -0.000000044 0.000000316 0.000000081 14 6 0.000000095 0.000001004 -0.000002811 15 6 0.000000275 -0.000000848 -0.000001733 16 6 0.000000192 -0.000000848 -0.000000471 17 6 -0.000000219 0.000001902 0.000000172 18 6 0.000000294 -0.000001157 -0.000001226 19 6 0.000000028 -0.000000619 -0.000000514 20 6 -0.000000126 0.000002229 0.000000079 21 6 -0.000000085 -0.000001700 0.000003481 22 6 0.000000270 -0.000002583 -0.000001599 23 6 -0.000000175 0.000000929 -0.000000143 24 6 0.000000130 -0.000000369 -0.000000999 25 6 -0.000000404 0.000000072 0.000004847 26 6 0.000000201 -0.000001059 -0.000001307 27 6 -0.000000052 0.000001320 -0.000000580 28 6 -0.000000014 -0.000000340 -0.000000928 29 6 -0.000000228 0.000002046 -0.000000190 30 6 -0.000000151 0.000001291 -0.000000425 31 6 0.000000069 0.000002119 -0.000000267 32 1 0.000000248 -0.000001433 -0.000002071 33 1 0.000000053 -0.000001390 0.000001559 34 1 0.000000139 -0.000002568 0.000000810 35 1 -0.000000039 0.000001995 -0.000002372 36 1 0.000000034 0.000001468 -0.000002911 37 1 0.000000197 0.000000657 -0.000004056 38 1 -0.000000271 0.000001527 0.000001738 39 1 -0.000000285 0.000002903 0.000000449 40 1 0.000000203 -0.000001613 -0.000000709 41 1 -0.000000344 0.000003441 0.000000295 42 1 0.000000109 -0.000003152 0.000002913 43 1 0.000000452 -0.000003697 -0.000001606 44 1 -0.000000454 0.000001017 0.000005778 45 1 0.000000318 -0.000002317 -0.000001643 46 1 -0.000000171 0.000001893 -0.000000316 47 1 0.000000169 -0.000000934 -0.000001139 48 1 -0.000000314 0.000003323 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005778 RMS 0.000001583 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 0.000000069 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 74 DE= 2.41D-11 DEPred=-1.29D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00277 0.00375 0.00503 0.00568 Eigenvalues --- 0.00911 0.00974 0.01274 0.01446 0.01513 Eigenvalues --- 0.01656 0.01854 0.01955 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02253 Eigenvalues --- 0.02271 0.02274 0.02282 0.02341 0.02498 Eigenvalues --- 0.02507 0.02666 0.02794 0.02949 0.04039 Eigenvalues --- 0.04879 0.05176 0.05238 0.05589 0.05645 Eigenvalues --- 0.05676 0.05734 0.06022 0.06695 0.07033 Eigenvalues --- 0.07696 0.08282 0.08386 0.09256 0.12564 Eigenvalues --- 0.14472 0.15040 0.15807 0.15946 0.15982 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16010 Eigenvalues --- 0.16017 0.16078 0.16195 0.16271 0.17118 Eigenvalues --- 0.17681 0.19650 0.20668 0.21445 0.22053 Eigenvalues --- 0.22476 0.22754 0.23408 0.23976 0.24056 Eigenvalues --- 0.24397 0.24501 0.24914 0.24979 0.25077 Eigenvalues --- 0.25365 0.25576 0.25979 0.26941 0.27702 Eigenvalues --- 0.28341 0.29101 0.29530 0.30666 0.31571 Eigenvalues --- 0.32662 0.33193 0.33972 0.34164 0.34473 Eigenvalues --- 0.34563 0.34576 0.34671 0.34964 0.35220 Eigenvalues --- 0.35447 0.35476 0.35501 0.35556 0.35634 Eigenvalues --- 0.35682 0.35728 0.35922 0.36090 0.36297 Eigenvalues --- 0.37128 0.39839 0.40710 0.42416 0.42488 Eigenvalues --- 0.43010 0.43300 0.44572 0.46005 0.46349 Eigenvalues --- 0.46713 0.46829 0.47383 0.47530 0.47634 Eigenvalues --- 0.48033 0.48989 0.49836 0.50589 0.52618 Eigenvalues --- 0.53096 0.53291 0.54768 0.56901 0.60948 Eigenvalues --- 0.64066 0.65733 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.12995070D-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: 0.32365 0.67635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.334292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560134 2.612013 2 9 0 -3.552209 -0.911017 1.745671 3 9 0 -6.943075 -0.983058 -1.477793 4 8 0 -0.785010 0.298120 -1.230235 5 7 0 -2.192982 2.003651 0.778994 6 7 0 1.566531 -1.041450 0.239815 7 7 0 -1.985868 2.739943 -0.332067 8 7 0 -3.815946 3.469114 0.763726 9 7 0 8.688773 0.796597 -1.724853 10 6 0 -1.505401 -0.183545 -0.122290 11 6 0 -0.868996 -1.543427 0.285298 12 6 0 -1.379012 0.831683 1.039045 13 6 0 -2.976901 -0.398790 -0.489383 14 6 0 -0.780944 -2.493045 -0.912035 15 6 0 0.495679 -1.356657 0.897400 16 6 0 -3.934027 -0.757209 0.457717 17 6 0 -3.423582 -0.245672 -1.802502 18 6 0 2.664847 -0.936500 1.069399 19 6 0 -5.270648 -0.959324 0.161974 20 6 0 -4.756601 -0.439935 -2.153055 21 6 0 -3.293480 2.441143 1.410229 22 6 0 2.410091 -1.179605 2.391562 23 6 0 -5.655597 -0.793390 -1.159910 24 6 0 3.969121 -0.574427 0.483280 25 6 0 -2.982707 3.607685 -0.296137 26 6 0 5.153943 -0.668158 1.225128 27 6 0 4.027180 -0.126958 -0.842664 28 6 0 6.370089 -0.314411 0.662799 29 6 0 5.239195 0.227769 -1.415794 30 6 0 6.414213 0.136013 -0.662035 31 6 0 7.674193 0.501967 -1.251084 32 1 0 -1.523722 -1.975466 1.049607 33 1 0 -0.333119 1.138602 1.117526 34 1 0 -1.706390 0.406875 1.987933 35 1 0 -0.117203 -2.072684 -1.668186 36 1 0 -1.769030 -2.648676 -1.351103 37 1 0 -0.384584 -3.459324 -0.593037 38 1 0 -1.019289 1.235595 -1.346972 39 1 0 -2.698138 0.024320 -2.560903 40 1 0 -5.980147 -1.232951 0.932585 41 1 0 -5.100875 -0.322051 -3.173283 42 1 0 -3.660547 1.989056 2.321174 43 1 0 3.088554 -1.148509 3.231067 44 1 0 -3.105049 4.364398 -1.057525 45 1 0 5.132307 -1.031973 2.246705 46 1 0 3.108873 -0.059745 -1.414055 47 1 0 7.285577 -0.390022 1.238566 48 1 0 5.282056 0.576400 -2.441537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972951 3.358162 6.047884 2.988013 0.000000 6 N 2.561388 5.337239 8.681415 3.079812 4.867986 7 N 5.886528 4.483294 6.304547 2.865530 1.348881 8 N 7.040643 4.496590 5.884316 4.818470 2.186739 9 N 9.346850 12.837528 15.734766 9.499774 11.231154 10 C 3.803263 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568461 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152846 6.369615 2.809248 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305182 16 C 5.219141 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253781 9.939945 4.325982 5.685712 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368814 4.107621 2.351941 4.143653 4.597845 21 C 5.815153 3.378822 5.778007 4.225756 1.341996 22 C 1.715946 6.003194 10.123845 5.050718 5.824240 23 C 7.474332 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633960 11.094539 5.128278 6.686214 25 C 7.007686 4.991190 6.177033 4.081131 2.086264 26 C 4.701167 8.725081 12.399305 6.498743 7.830383 27 C 4.971837 8.047445 11.021923 4.846450 6.771978 28 C 6.076208 9.999028 13.500724 7.426589 8.872040 29 C 6.289645 9.411721 12.242452 6.027473 7.950353 30 C 6.757450 10.306449 13.428883 7.223430 8.924598 31 C 8.191463 11.705092 14.694257 8.461685 10.185156 32 H 2.791066 2.394227 6.061519 3.303417 4.044072 33 H 3.270010 3.867563 7.411386 2.534284 2.078944 34 H 3.209300 2.280916 6.431643 3.349234 2.061067 35 H 4.397429 4.980277 6.914915 2.501696 5.187876 36 H 4.821210 3.973562 5.437009 3.109101 5.134316 37 H 3.894850 4.690125 7.066009 3.832068 5.915815 38 H 5.159962 4.537408 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915079 40 H 6.945647 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669841 2.958608 5.834432 4.872420 2.128915 43 H 2.452487 6.809005 11.083064 6.082800 6.621435 44 H 7.964811 5.990648 6.595630 4.684765 3.126946 45 H 4.427670 8.699798 12.636816 6.990916 8.064059 46 H 4.900797 7.421493 10.094465 3.914612 6.097273 47 H 6.778663 10.862146 14.497752 8.467756 9.786928 48 H 7.115440 9.888851 12.361817 6.193059 8.263477 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939123 13.027025 0.000000 10 C 3.209966 2.970125 4.411980 10.365812 0.000000 11 C 2.487135 4.469430 5.834293 10.043275 1.555769 12 C 3.581008 2.426866 3.601457 10.440338 1.547696 13 C 4.646236 3.295230 4.151501 11.791662 1.531796 14 C 2.990740 5.401145 6.896866 10.057731 2.546041 15 C 1.295568 4.944876 6.472716 8.867891 2.533827 16 C 5.512206 4.080338 4.239032 12.903992 2.561977 17 C 5.450279 3.625341 4.532009 12.157364 2.550762 18 C 1.380407 6.091756 7.842420 6.862883 4.402048 19 C 6.838115 4.971763 4.699928 14.195380 3.854831 20 C 6.787462 4.593973 4.967204 13.508903 3.841881 21 C 6.092457 2.198801 1.321991 12.494305 3.526306 22 C 2.315317 6.488872 7.938764 7.763510 4.758430 23 C 7.360700 5.161074 5.025300 14.443275 4.321192 24 C 2.459640 6.863799 8.777024 5.388012 5.521766 25 C 6.526658 1.322102 1.355286 12.089950 4.072601 26 C 3.738946 8.063306 9.888823 4.831451 6.811552 27 C 2.839516 6.681062 8.776494 4.833390 5.579569 28 C 4.876646 8.952143 10.866488 3.508777 7.915607 29 C 4.223792 7.725738 9.861653 3.509797 6.879818 30 C 5.069494 8.800608 10.853502 2.596070 7.944415 31 C 6.473674 9.958409 12.036890 1.157859 9.274106 32 H 3.328334 4.935351 5.914345 10.939699 2.141181 33 H 3.021865 2.719779 4.205538 9.465232 2.158579 34 H 3.983161 3.302077 3.914871 11.045183 2.200462 35 H 2.745700 5.332776 7.092702 9.261814 2.808155 36 H 4.029909 5.488412 6.788941 11.017043 2.767011 37 H 3.216614 6.408052 7.849733 10.085618 3.494075 38 H 3.793322 2.056057 4.155111 9.725327 1.936520 39 H 5.212224 3.584640 4.916224 11.443650 2.722620 40 H 7.580828 5.773863 5.178967 15.045207 4.715652 41 H 7.524697 5.210718 5.614625 13.910561 4.717539 42 H 6.390490 3.226154 2.154151 13.049828 3.916040 43 H 3.357917 7.318863 8.665006 7.727033 5.768932 44 H 7.261539 2.101835 2.150317 12.339724 4.910940 45 H 4.091755 8.458477 10.125722 5.636079 7.098671 46 H 2.465330 5.913150 8.071474 5.653778 4.793277 47 H 5.842033 9.910765 11.762747 3.486957 8.898081 48 H 4.859240 7.871055 10.070509 3.488244 7.212904 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413637 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449437 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797957 2.528503 3.431322 6.004329 5.389249 22 C 3.914220 4.497986 6.158668 4.777194 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557747 7.015992 5.309531 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178057 26 C 6.158341 6.705494 8.314008 6.566625 4.720260 27 C 5.220271 5.804028 7.018251 5.359220 4.124498 28 C 7.352370 7.842427 9.418114 7.639622 5.970763 29 C 6.583377 7.084604 8.291866 6.625608 5.510192 30 C 7.534129 8.006996 9.407914 7.664511 6.299916 31 C 8.917970 9.344192 10.716219 8.976324 7.720202 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024635 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723504 38 H 3.226432 2.446553 2.690524 3.761481 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658814 6.477104 41 H 5.600209 5.738211 3.423518 5.337439 6.997306 42 H 4.941253 2.861602 3.750788 6.231772 5.522241 43 H 4.949315 5.355863 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798663 7.242041 7.036863 45 H 6.334378 6.879603 8.581745 6.861407 4.839872 46 H 4.573025 5.191672 6.164950 4.615588 3.722041 47 H 8.290725 8.752570 10.406937 8.609097 6.866840 48 H 7.054413 7.519937 8.542381 6.965690 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398094 4.190172 6.857572 4.126804 4.810233 22 C 6.645751 7.245283 1.368252 8.000833 8.518341 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530519 4.160752 7.376257 5.128558 4.793545 26 C 9.120748 9.105985 2.508358 10.482708 10.472970 27 C 8.091293 7.513270 2.483404 9.388916 8.886501 28 C 10.315665 10.099427 3.779040 11.669340 11.478155 29 C 9.414257 8.684318 3.762842 10.693706 10.045164 30 C 10.446902 9.911032 4.266837 11.764979 11.284589 31 C 11.800691 11.136589 5.705031 13.103473 12.499015 32 H 2.764788 3.838773 4.315547 3.982448 4.802750 33 H 4.122619 4.471436 3.646390 5.449180 5.723258 34 H 2.942621 4.212120 4.664340 4.231378 5.212357 35 H 4.562684 3.779967 4.065106 5.580954 4.942164 36 H 3.396570 2.952241 5.333821 4.171887 3.800953 37 H 4.583018 4.585397 4.292711 5.540186 5.537589 38 H 3.965334 2.860469 4.912200 5.016836 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330051 4.696261 7.080708 3.993434 5.207693 43 H 7.560505 8.280087 2.212981 8.906817 9.541348 44 H 5.405000 4.680726 8.118807 5.875288 5.197059 45 H 9.245236 9.498293 2.735603 10.610036 10.839691 46 H 7.320685 6.546634 2.670844 8.573767 7.909257 47 H 11.252736 11.133508 4.656007 12.615147 12.510781 48 H 9.752967 8.767684 4.633069 10.977080 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826679 0.000000 23 C 4.758931 8.821419 0.000000 24 C 7.918224 2.537392 9.766434 0.000000 25 C 2.090236 7.695722 5.221102 8.150182 0.000000 26 C 9.003386 3.025040 11.070242 1.401045 9.316767 27 C 8.078535 3.766067 9.710868 1.400616 7.961455 28 C 10.076522 4.406673 12.172462 2.421669 10.187109 29 C 9.256996 4.947776 10.945535 2.421381 8.959751 30 C 10.190545 5.204642 12.115775 2.791943 10.024395 31 C 11.451325 6.618710 13.392893 4.230153 11.141226 32 H 4.771638 4.231917 4.832356 5.696926 5.925474 33 H 3.247465 3.810833 6.103122 4.673971 3.887819 34 H 2.644020 4.430039 5.190934 5.953013 4.134144 35 H 6.319811 4.864808 5.706904 4.855062 6.508473 36 H 5.987918 5.799204 4.310921 6.371331 6.459722 37 H 6.876792 4.681363 5.933981 5.332527 7.535317 38 H 3.771929 5.618761 5.064299 5.613398 3.253625 39 H 4.686721 7.215978 3.373129 7.353767 4.248605 40 H 4.576604 8.516311 2.162656 9.981156 5.824617 41 H 5.648939 9.387092 2.140922 9.782585 5.311066 42 H 1.081176 6.848212 4.882641 8.255976 3.151150 43 H 7.545291 1.079838 9.791169 2.941990 8.480729 44 H 3.134362 8.546867 5.754872 8.764129 1.080414 45 H 9.151837 2.730062 11.315513 2.161485 9.687411 46 H 7.431093 4.028039 8.798794 2.145881 7.197717 47 H 10.952689 5.071805 13.167741 3.406368 11.125405 48 H 9.584007 5.889871 11.097349 3.406282 9.060780 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455627 2.455917 1.438211 32 H 6.806693 6.148998 8.075951 7.527914 8.390403 33 H 5.777872 4.945320 6.873938 6.188538 7.049717 34 H 6.985823 6.416469 8.216188 7.736833 8.546338 35 H 6.174864 4.652230 7.114069 5.834962 6.967789 36 H 7.647678 6.341422 8.703440 7.575839 8.671492 37 H 6.463097 5.534496 7.556006 6.774842 7.691219 38 H 6.953328 5.251450 7.813105 6.339485 7.545540 39 H 8.744639 6.942991 9.630147 8.022089 9.308765 40 H 11.152244 10.223567 12.387286 11.555182 12.571279 41 H 11.163650 9.422910 12.095396 10.502767 11.794636 42 H 9.271318 8.578376 10.424482 9.811853 10.669306 43 H 2.918966 4.303472 4.249729 5.302143 5.278849 44 H 9.937206 8.431319 10.706494 9.320218 10.423628 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374524 3.334601 0.000000 34 H 9.924495 2.566977 1.782948 0.000000 35 H 8.216365 3.061722 4.256662 4.694777 0.000000 36 H 9.955452 2.505353 4.743358 4.526530 1.777876 37 H 9.003818 2.489528 4.906078 4.832812 1.774883 38 H 8.724909 4.038435 2.560076 3.504351 3.444074 39 H 10.465611 4.291174 4.512846 4.671383 3.443195 40 H 13.936260 4.519375 6.127593 4.697637 6.468638 41 H 12.945123 5.776037 6.578453 6.220290 5.492451 42 H 11.977011 4.679780 3.639206 2.536351 6.705819 43 H 6.621316 5.168725 4.626638 5.191926 5.927366 44 H 11.451982 6.865455 4.777050 5.185851 7.122932 45 H 4.587884 6.828319 5.988098 6.993213 6.630747 46 H 4.602632 5.585745 4.437595 5.914221 3.811046 47 H 2.673017 8.952826 7.771478 9.058259 8.129066 48 H 2.673021 8.063418 6.671821 8.275706 6.063639 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077623 4.621774 2.399864 0.000000 40 H 4.995299 6.212454 5.991679 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210637 6.993526 4.582493 5.349869 4.205955 43 H 6.844188 5.659181 6.596724 8.270928 9.355827 44 H 7.145232 8.296222 3.771416 4.611073 6.599776 45 H 7.948988 6.662752 7.476531 9.249038 11.191691 46 H 5.522723 4.943223 4.327139 5.919772 9.460096 47 H 9.684721 8.462078 8.848640 10.690285 13.295999 48 H 7.829941 7.198252 6.429585 8.000158 11.895195 41 42 43 44 45 41 H 0.000000 42 H 6.132277 0.000000 43 H 10.429069 7.498172 0.000000 44 H 5.515664 4.167306 9.335143 0.000000 45 H 11.601649 9.297658 2.271448 10.387146 0.000000 46 H 8.400217 7.998410 4.771057 7.636294 4.294261 47 H 13.148886 11.253874 4.707480 11.655113 2.462726 48 H 10.447388 10.229817 6.321804 9.306339 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467959351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2456 959. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000385 -0.000003182 -0.000001867 2 9 0.000000255 -0.000002412 -0.000000630 3 9 -0.000000106 0.000001240 -0.000000299 4 8 -0.000000173 0.000001444 0.000000558 5 7 -0.000000047 -0.000001072 0.000002634 6 7 0.000000251 -0.000000185 -0.000001266 7 7 -0.000000301 0.000000191 0.000003857 8 7 -0.000000293 -0.000001100 0.000004751 9 7 -0.000000247 0.000002743 0.000000106 10 6 -0.000000020 0.000000028 0.000000094 11 6 0.000000145 -0.000000420 -0.000001666 12 6 0.000000016 -0.000001307 0.000001310 13 6 -0.000000039 0.000000323 -0.000000043 14 6 0.000000083 0.000001010 -0.000002816 15 6 0.000000093 -0.000001072 -0.000001538 16 6 0.000000120 -0.000000884 -0.000000342 17 6 -0.000000174 0.000001901 0.000000223 18 6 0.000000295 -0.000001105 -0.000001312 19 6 0.000000111 -0.000000619 -0.000000441 20 6 -0.000000213 0.000002225 0.000000112 21 6 0.000000100 -0.000002140 0.000003486 22 6 0.000000378 -0.000002680 -0.000001745 23 6 -0.000000073 0.000000958 -0.000000231 24 6 0.000000022 -0.000000324 -0.000001047 25 6 -0.000000225 0.000000022 0.000004741 26 6 0.000000030 -0.000001127 -0.000001334 27 6 -0.000000105 0.000001270 -0.000000339 28 6 0.000000091 -0.000000414 -0.000000804 29 6 -0.000000395 0.000002113 -0.000000269 30 6 -0.000000153 0.000001259 -0.000000407 31 6 0.000000047 0.000002154 -0.000000237 32 1 0.000000263 -0.000001409 -0.000002109 33 1 0.000000012 -0.000001427 0.000001534 34 1 0.000000195 -0.000002567 0.000000792 35 1 -0.000000029 0.000002000 -0.000002394 36 1 0.000000040 0.000001481 -0.000002908 37 1 0.000000195 0.000000663 -0.000004040 38 1 -0.000000249 0.000001520 0.000001722 39 1 -0.000000299 0.000002881 0.000000446 40 1 0.000000186 -0.000001612 -0.000000715 41 1 -0.000000338 0.000003440 0.000000297 42 1 0.000000070 -0.000003129 0.000002976 43 1 0.000000432 -0.000003716 -0.000001616 44 1 -0.000000475 0.000001045 0.000005761 45 1 0.000000348 -0.000002366 -0.000001713 46 1 -0.000000120 0.000001957 -0.000000297 47 1 0.000000205 -0.000000982 -0.000001174 48 1 -0.000000297 0.000003382 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001585 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 0.000000042 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 75 DE= -4.23D-11 DEPred=-3.33D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00213 0.00255 0.00348 0.00508 0.00566 Eigenvalues --- 0.00920 0.00972 0.01264 0.01443 0.01513 Eigenvalues --- 0.01659 0.01854 0.01952 0.02087 0.02103 Eigenvalues --- 0.02147 0.02155 0.02187 0.02189 0.02198 Eigenvalues --- 0.02205 0.02210 0.02220 0.02237 0.02252 Eigenvalues --- 0.02272 0.02274 0.02282 0.02340 0.02495 Eigenvalues --- 0.02507 0.02667 0.02793 0.02851 0.04039 Eigenvalues --- 0.04879 0.05158 0.05241 0.05476 0.05616 Eigenvalues --- 0.05644 0.05733 0.06027 0.06650 0.07034 Eigenvalues --- 0.07720 0.08278 0.08382 0.09252 0.12563 Eigenvalues --- 0.14377 0.14775 0.15762 0.15946 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16017 0.16076 0.16195 0.16260 0.17108 Eigenvalues --- 0.17693 0.19515 0.20554 0.21392 0.22057 Eigenvalues --- 0.22467 0.22735 0.23403 0.23940 0.24035 Eigenvalues --- 0.24372 0.24502 0.24914 0.24966 0.25062 Eigenvalues --- 0.25346 0.25585 0.25975 0.26929 0.27697 Eigenvalues --- 0.28193 0.29112 0.29546 0.30624 0.31580 Eigenvalues --- 0.32579 0.33000 0.33997 0.34157 0.34461 Eigenvalues --- 0.34566 0.34575 0.34674 0.34967 0.35240 Eigenvalues --- 0.35433 0.35474 0.35502 0.35550 0.35630 Eigenvalues --- 0.35685 0.35726 0.35923 0.36087 0.36306 Eigenvalues --- 0.37087 0.39856 0.40705 0.42415 0.42519 Eigenvalues --- 0.42961 0.43232 0.44504 0.45976 0.46312 Eigenvalues --- 0.46714 0.46825 0.47369 0.47552 0.47626 Eigenvalues --- 0.48004 0.48768 0.49838 0.50610 0.52543 Eigenvalues --- 0.53030 0.53259 0.54732 0.56901 0.60926 Eigenvalues --- 0.63894 0.65687 1.29307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.07193049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74544 0.25456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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=-3.621820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560135 2.612014 2 9 0 -3.552209 -0.911015 1.745673 3 9 0 -6.943075 -0.983059 -1.477790 4 8 0 -0.785011 0.298118 -1.230236 5 7 0 -2.192981 2.003652 0.778991 6 7 0 1.566531 -1.041450 0.239815 7 7 0 -1.985867 2.739942 -0.332071 8 7 0 -3.815944 3.469116 0.763722 9 7 0 8.688773 0.796600 -1.724851 10 6 0 -1.505401 -0.183546 -0.122290 11 6 0 -0.868996 -1.543428 0.285299 12 6 0 -1.379012 0.831684 1.039044 13 6 0 -2.976901 -0.398791 -0.489382 14 6 0 -0.780944 -2.493046 -0.912033 15 6 0 0.495679 -1.356657 0.897401 16 6 0 -3.934027 -0.757209 0.457718 17 6 0 -3.423582 -0.245674 -1.802501 18 6 0 2.664847 -0.936500 1.069400 19 6 0 -5.270648 -0.959323 0.161976 20 6 0 -4.756602 -0.439938 -2.153054 21 6 0 -3.293478 2.441146 1.410226 22 6 0 2.410091 -1.179605 2.391562 23 6 0 -5.655598 -0.793392 -1.159908 24 6 0 3.969121 -0.574427 0.483280 25 6 0 -2.982706 3.607684 -0.296143 26 6 0 5.153944 -0.668168 1.225125 27 6 0 4.027178 -0.126947 -0.842660 28 6 0 6.370090 -0.314420 0.662797 29 6 0 5.239193 0.227781 -1.415790 30 6 0 6.414213 0.136014 -0.662034 31 6 0 7.674193 0.501970 -1.251082 32 1 0 -1.523722 -1.975465 1.049608 33 1 0 -0.333118 1.138602 1.117524 34 1 0 -1.706389 0.406877 1.987932 35 1 0 -0.117203 -2.072686 -1.668185 36 1 0 -1.769031 -2.648677 -1.351101 37 1 0 -0.384585 -3.459325 -0.593035 38 1 0 -1.019289 1.235593 -1.346974 39 1 0 -2.698138 0.024317 -2.560903 40 1 0 -5.980147 -1.232950 0.932587 41 1 0 -5.100876 -0.322056 -3.173282 42 1 0 -3.660545 1.989060 2.321172 43 1 0 3.088554 -1.148508 3.231067 44 1 0 -3.105048 4.364396 -1.057531 45 1 0 5.132309 -1.031993 2.246699 46 1 0 3.108870 -0.059727 -1.414049 47 1 0 7.285579 -0.390039 1.238561 48 1 0 5.282053 0.576420 -2.441530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972953 3.358163 6.047884 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079812 4.867986 7 N 5.886530 4.483295 6.304548 2.865530 1.348880 8 N 7.040646 4.496591 5.884318 4.818470 2.186739 9 N 9.346850 12.837528 15.734767 9.499774 11.231152 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568463 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954426 4.152846 6.369615 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984173 4.305182 16 C 5.219141 1.352134 3.584909 3.725481 3.279758 17 C 6.216647 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253781 9.939945 4.325983 5.685712 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368814 4.107621 2.351941 4.143653 4.597845 21 C 5.815155 3.378823 5.778008 4.225756 1.341996 22 C 1.715946 6.003193 10.123845 5.050719 5.824241 23 C 7.474332 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633959 11.094539 5.128279 6.686213 25 C 7.007688 4.991190 6.177033 4.081130 2.086264 26 C 4.701166 8.725081 12.399305 6.498745 7.830387 27 C 4.971836 8.047443 11.021923 4.846448 6.771971 28 C 6.076208 9.999028 13.500725 7.426591 8.872043 29 C 6.289645 9.411719 12.242452 6.027471 7.950345 30 C 6.757450 10.306448 13.428884 7.223431 8.924596 31 C 8.191463 11.705091 14.694258 8.461685 10.185154 32 H 2.791065 2.394227 6.061518 3.303417 4.044072 33 H 3.270013 3.867563 7.411386 2.534285 2.078943 34 H 3.209302 2.280916 6.431643 3.349234 2.061067 35 H 4.397429 4.980278 6.914916 2.501695 5.187876 36 H 4.821209 3.973563 5.437009 3.109101 5.134316 37 H 3.894849 4.690126 7.066009 3.832068 5.915815 38 H 5.159963 4.537408 6.326987 0.973331 2.546997 39 H 6.416327 4.488972 4.495267 2.346423 3.915080 40 H 6.945646 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430031 42 H 5.669844 2.958609 5.834433 4.872420 2.128915 43 H 2.452487 6.809004 11.083064 6.082801 6.621436 44 H 7.964814 5.990648 6.595631 4.684764 3.126946 45 H 4.427670 8.699799 12.636816 6.990919 8.064067 46 H 4.900797 7.421489 10.094465 3.914607 6.097260 47 H 6.778663 10.862147 14.497753 8.467759 9.786933 48 H 7.115440 9.888848 12.361817 6.193056 8.263466 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939120 13.027021 0.000000 10 C 3.209966 2.970125 4.411980 10.365812 0.000000 11 C 2.487135 4.469430 5.834294 10.043275 1.555769 12 C 3.581008 2.426866 3.601457 10.440337 1.547696 13 C 4.646236 3.295230 4.151502 11.791662 1.531797 14 C 2.990740 5.401145 6.896866 10.057733 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512206 4.080338 4.239034 12.903992 2.561977 17 C 5.450279 3.625341 4.532010 12.157364 2.550762 18 C 1.380407 6.091756 7.842419 6.862883 4.402048 19 C 6.838115 4.971764 4.699930 14.195380 3.854831 20 C 6.787463 4.593974 4.967205 13.508904 3.841881 21 C 6.092456 2.198801 1.321991 12.494302 3.526306 22 C 2.315317 6.488873 7.938764 7.763510 4.758430 23 C 7.360700 5.161074 5.025301 14.443276 4.321192 24 C 2.459639 6.863799 8.777023 5.388012 5.521765 25 C 6.526657 1.322102 1.355286 12.089947 4.072601 26 C 3.738945 8.063310 9.888827 4.831451 6.811553 27 C 2.839517 6.681053 8.776486 4.833390 5.579567 28 C 4.876645 8.952146 10.866491 3.508777 7.915608 29 C 4.223793 7.725730 9.861644 3.509797 6.879817 30 C 5.069494 8.800606 10.853500 2.596070 7.944414 31 C 6.473674 9.958407 12.036886 1.157859 9.274106 32 H 3.328334 4.935351 5.914345 10.939699 2.141181 33 H 3.021865 2.719779 4.205538 9.465230 2.158579 34 H 3.983161 3.302077 3.914871 11.045182 2.200462 35 H 2.745701 5.332776 7.092702 9.261816 2.808155 36 H 4.029909 5.488412 6.788941 11.017045 2.767011 37 H 3.216615 6.408051 7.849733 10.085620 3.494075 38 H 3.793322 2.056056 4.155110 9.725327 1.936520 39 H 5.212225 3.584640 4.916225 11.443651 2.722620 40 H 7.580828 5.773864 5.178969 15.045207 4.715652 41 H 7.524697 5.210719 5.614627 13.910563 4.717539 42 H 6.390490 3.226154 2.154151 13.049824 3.916040 43 H 3.357917 7.318863 8.665007 7.727032 5.768933 44 H 7.261538 2.101835 2.150317 12.339720 4.910939 45 H 4.091753 8.458486 10.125731 5.636080 7.098673 46 H 2.465331 5.913136 8.071460 5.653778 4.793273 47 H 5.842033 9.910771 11.762753 3.486958 8.898083 48 H 4.859241 7.871042 10.070495 3.488244 7.212902 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413637 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797958 2.528503 3.431323 6.004329 5.389249 22 C 3.914220 4.497987 6.158668 4.777193 2.434920 23 C 5.055960 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557746 7.015992 5.309531 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178057 26 C 6.158340 6.705497 8.314009 6.566622 4.720259 27 C 5.220271 5.804022 7.018250 5.359224 4.124498 28 C 7.352369 7.842429 9.418115 7.639620 5.970762 29 C 6.583377 7.084599 8.291865 6.625611 5.510192 30 C 7.534129 8.006995 9.407914 7.664512 6.299916 31 C 8.917970 9.344190 10.716219 8.976325 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024635 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723504 38 H 3.226432 2.446553 2.690524 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658814 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941254 2.861602 3.750789 6.231773 5.522241 43 H 4.949315 5.355864 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798663 7.242040 7.036863 45 H 6.334376 6.879609 8.581746 6.861401 4.839870 46 H 4.573027 5.191662 6.164948 4.615596 3.722042 47 H 8.290724 8.752574 10.406938 8.609094 6.866839 48 H 7.054414 7.519929 8.542379 6.965696 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398095 4.190173 6.857572 4.126805 4.810233 22 C 6.645751 7.245284 1.368252 8.000833 8.518341 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744994 1.475047 9.253362 9.116282 25 C 4.530520 4.160752 7.376257 5.128558 4.793545 26 C 9.120748 9.105986 2.508357 10.482708 10.472970 27 C 8.091292 7.513270 2.483404 9.388915 8.886501 28 C 10.315665 10.099428 3.779040 11.669341 11.478156 29 C 9.414255 8.684318 3.762841 10.693705 10.045165 30 C 10.446902 9.911032 4.266837 11.764979 11.284590 31 C 11.800690 11.136590 5.705031 13.103473 12.499016 32 H 2.764788 3.838772 4.315547 3.982448 4.802750 33 H 4.122619 4.471436 3.646390 5.449180 5.723258 34 H 2.942621 4.212120 4.664340 4.231378 5.212356 35 H 4.562684 3.779968 4.065106 5.580955 4.942164 36 H 3.396570 2.952241 5.333821 4.171887 3.800952 37 H 4.583018 4.585397 4.292711 5.540186 5.537589 38 H 3.965334 2.860469 4.912200 5.016836 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330052 4.696261 7.080708 3.993435 5.207694 43 H 7.560505 8.280087 2.212981 8.906816 9.541348 44 H 5.405000 4.680726 8.118807 5.875288 5.197060 45 H 9.245237 9.498294 2.735602 10.610036 10.839692 46 H 7.320683 6.546633 2.670843 8.573766 7.909257 47 H 11.252737 11.133510 4.656007 12.615148 12.510782 48 H 9.752966 8.767684 4.633069 10.977078 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826680 0.000000 23 C 4.758932 8.821419 0.000000 24 C 7.918223 2.537391 9.766434 0.000000 25 C 2.090236 7.695723 5.221102 8.150182 0.000000 26 C 9.003390 3.025041 11.070242 1.401045 9.316772 27 C 8.078528 3.766066 9.710868 1.400616 7.961447 28 C 10.076525 4.406673 12.172463 2.421669 10.187113 29 C 9.256988 4.947775 10.945535 2.421381 8.959742 30 C 10.190542 5.204641 12.115775 2.791943 10.024393 31 C 11.451322 6.618710 13.392893 4.230153 11.141224 32 H 4.771639 4.231916 4.832356 5.696925 5.925474 33 H 3.247465 3.810833 6.103122 4.673970 3.887819 34 H 2.644020 4.430040 5.190934 5.953012 4.134144 35 H 6.319811 4.864808 5.706904 4.855062 6.508472 36 H 5.987918 5.799203 4.310921 6.371331 6.459721 37 H 6.876792 4.681362 5.933980 5.332527 7.535317 38 H 3.771929 5.618762 5.064300 5.613399 3.253624 39 H 4.686722 7.215978 3.373129 7.353767 4.248604 40 H 4.576605 8.516310 2.162656 9.981156 5.824617 41 H 5.648939 9.387092 2.140922 9.782586 5.311066 42 H 1.081176 6.848212 4.882642 8.255975 3.151150 43 H 7.545291 1.079838 9.791168 2.941989 8.480730 44 H 3.134362 8.546868 5.754873 8.764129 1.080414 45 H 9.151845 2.730063 11.315513 2.161485 9.687420 46 H 7.431080 4.028038 8.798793 2.145881 7.197702 47 H 10.952695 5.071806 13.167741 3.406368 11.125412 48 H 9.583995 5.889870 11.097349 3.406282 9.060766 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806692 6.148999 8.075950 7.527915 8.390403 33 H 5.777875 4.945313 6.873940 6.188532 7.049715 34 H 6.985826 6.416464 8.216190 7.736828 8.546336 35 H 6.174861 4.652235 7.114067 5.834967 6.967790 36 H 7.647675 6.341425 8.703438 7.575843 8.671493 37 H 6.463092 5.534502 7.556003 6.774847 7.691221 38 H 6.953331 5.251446 7.813108 6.339481 7.545540 39 H 8.744641 6.942991 9.630148 8.022089 9.308766 40 H 11.152243 10.223566 12.387286 11.555181 12.571278 41 H 11.163651 9.422910 12.095397 10.502768 11.794637 42 H 9.271321 8.578369 10.424484 9.811846 10.669304 43 H 2.918966 4.303470 4.249729 5.302141 5.278848 44 H 9.937211 8.431310 10.706498 9.320209 10.423625 45 H 1.084642 3.403609 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374522 3.334602 0.000000 34 H 9.924493 2.566978 1.782948 0.000000 35 H 8.216367 3.061722 4.256661 4.694777 0.000000 36 H 9.955453 2.505353 4.743358 4.526531 1.777876 37 H 9.003820 2.489528 4.906077 4.832812 1.774883 38 H 8.724909 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291174 4.512846 4.671383 3.443195 40 H 13.936260 4.519375 6.127593 4.697637 6.468638 41 H 12.945124 5.776036 6.578454 6.220290 5.492451 42 H 11.977008 4.679781 3.639206 2.536351 6.705820 43 H 6.621316 5.168725 4.626638 5.191926 5.927365 44 H 11.451980 6.865455 4.777050 5.185851 7.122931 45 H 4.587884 6.828317 5.988106 6.993218 6.630742 46 H 4.602633 5.585747 4.437582 5.914213 3.811055 47 H 2.673017 8.952824 7.771483 9.058263 8.129063 48 H 2.673021 8.063420 6.671811 8.275699 6.063645 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399864 0.000000 40 H 4.995299 6.212454 5.991679 4.955479 0.000000 41 H 4.453617 6.224430 4.735084 2.503623 4.296627 42 H 6.210638 6.993527 4.582493 5.349869 4.205956 43 H 6.844188 5.659181 6.596725 8.270928 9.355826 44 H 7.145231 8.296221 3.771416 4.611073 6.599777 45 H 7.948983 6.662743 7.476536 9.249039 11.191691 46 H 5.522730 4.943234 4.327130 5.919771 9.460095 47 H 9.684718 8.462073 8.848645 10.690287 13.296000 48 H 7.829947 7.198261 6.429578 8.000158 11.895194 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429069 7.498172 0.000000 44 H 5.515665 4.167306 9.335144 0.000000 45 H 11.601649 9.297666 2.271451 10.387156 0.000000 46 H 8.400217 7.998399 4.771055 7.636279 4.294261 47 H 13.148888 11.253879 4.707481 11.655120 2.462726 48 H 10.447389 10.229806 6.321802 9.306325 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467646956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1083. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000415 -0.000003059 -0.000001869 2 9 0.000000270 -0.000002424 -0.000000583 3 9 -0.000000065 0.000001247 -0.000000291 4 8 -0.000000144 0.000001396 0.000000578 5 7 -0.000000057 -0.000001183 0.000002851 6 7 0.000000030 -0.000000152 -0.000001337 7 7 -0.000000293 0.000000178 0.000003501 8 7 -0.000000155 -0.000001384 0.000004671 9 7 -0.000000271 0.000002733 0.000000118 10 6 0.000000013 0.000000020 0.000000012 11 6 0.000000160 -0.000000435 -0.000001662 12 6 0.000000080 -0.000001436 0.000001274 13 6 -0.000000000 0.000000357 -0.000000005 14 6 0.000000085 0.000001020 -0.000002825 15 6 0.000000212 -0.000001135 -0.000001597 16 6 0.000000067 -0.000000881 -0.000000354 17 6 -0.000000207 0.000001905 0.000000171 18 6 0.000000163 -0.000001079 -0.000001287 19 6 0.000000098 -0.000000622 -0.000000456 20 6 -0.000000213 0.000002226 0.000000124 21 6 -0.000000127 -0.000001837 0.000003481 22 6 0.000000349 -0.000002823 -0.000001557 23 6 -0.000000109 0.000000948 -0.000000229 24 6 0.000000098 -0.000000303 -0.000001025 25 6 -0.000000300 0.000000251 0.000005016 26 6 0.000000251 -0.000001062 -0.000001261 27 6 -0.000000046 0.000001293 -0.000000558 28 6 0.000000086 -0.000000265 -0.000001053 29 6 -0.000000073 0.000002047 -0.000000163 30 6 -0.000000076 0.000001280 -0.000000455 31 6 -0.000000297 0.000002054 -0.000000077 32 1 0.000000253 -0.000001407 -0.000002097 33 1 0.000000059 -0.000001403 0.000001536 34 1 0.000000176 -0.000002568 0.000000812 35 1 -0.000000036 0.000001997 -0.000002383 36 1 0.000000042 0.000001478 -0.000002909 37 1 0.000000191 0.000000671 -0.000004039 38 1 -0.000000272 0.000001541 0.000001740 39 1 -0.000000288 0.000002891 0.000000447 40 1 0.000000192 -0.000001612 -0.000000720 41 1 -0.000000335 0.000003443 0.000000300 42 1 0.000000120 -0.000003130 0.000002932 43 1 0.000000448 -0.000003725 -0.000001614 44 1 -0.000000443 0.000000999 0.000005770 45 1 0.000000314 -0.000002316 -0.000001678 46 1 -0.000000173 0.000001891 -0.000000320 47 1 0.000000133 -0.000000924 -0.000001164 48 1 -0.000000323 0.000003296 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005770 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000068 Search for a local minimum. Step number 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 76 DE= 6.64D-11 DEPred=-3.62D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00090 0.00282 0.00380 0.00502 0.00570 Eigenvalues --- 0.00906 0.00986 0.01282 0.01455 0.01513 Eigenvalues --- 0.01664 0.01854 0.01956 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02191 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02254 Eigenvalues --- 0.02272 0.02275 0.02283 0.02339 0.02497 Eigenvalues --- 0.02508 0.02670 0.02793 0.02927 0.04041 Eigenvalues --- 0.04883 0.05183 0.05243 0.05609 0.05646 Eigenvalues --- 0.05729 0.05774 0.06063 0.06709 0.07037 Eigenvalues --- 0.07700 0.08290 0.08387 0.09257 0.12566 Eigenvalues --- 0.14495 0.15100 0.15819 0.15949 0.15982 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16017 0.16079 0.16195 0.16274 0.17124 Eigenvalues --- 0.17699 0.19718 0.20679 0.21503 0.22055 Eigenvalues --- 0.22483 0.22759 0.23409 0.23986 0.24056 Eigenvalues --- 0.24400 0.24509 0.24914 0.24983 0.25085 Eigenvalues --- 0.25363 0.25580 0.25979 0.26940 0.27700 Eigenvalues --- 0.28388 0.29110 0.29531 0.30677 0.31588 Eigenvalues --- 0.32699 0.33244 0.33971 0.34169 0.34479 Eigenvalues --- 0.34564 0.34577 0.34673 0.34965 0.35234 Eigenvalues --- 0.35451 0.35478 0.35500 0.35563 0.35636 Eigenvalues --- 0.35683 0.35730 0.35922 0.36092 0.36303 Eigenvalues --- 0.37131 0.39848 0.40725 0.42429 0.42497 Eigenvalues --- 0.43040 0.43315 0.44626 0.46008 0.46394 Eigenvalues --- 0.46717 0.46827 0.47386 0.47545 0.47638 Eigenvalues --- 0.48039 0.49012 0.49850 0.50609 0.52618 Eigenvalues --- 0.53096 0.53298 0.54787 0.56898 0.60961 Eigenvalues --- 0.64070 0.65783 1.29378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.16245022D-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: 0.24670 0.75330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 -0.00000 0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 -0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 0.00000 -0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 -0.00000 -0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 -0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 0.00000 -0.00000 -0.00000 -0.00000 -0.83433 D35 1.21558 -0.00000 -0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 -0.00000 -0.00000 -0.00000 1.17444 D37 -2.95760 0.00000 -0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 -0.00000 -0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 -0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 -0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 0.00000 -0.00000 0.00000 1.26041 D48 -3.03932 0.00000 -0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 -0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 -0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 -0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 -0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 0.00000 -0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03022 0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 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0.00000 -0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 -0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 0.00000 -0.00000 0.00000 -0.00000 0.00557 D86 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 -0.00000 0.00000 -0.00000 3.13859 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95422 -0.00000 -0.00001 0.00000 -0.00001 -2.95423 D90 0.18755 -0.00000 -0.00001 0.00000 -0.00001 0.18754 D91 0.19625 -0.00000 -0.00001 -0.00000 -0.00001 0.19624 D92 -2.94516 -0.00000 -0.00001 0.00000 -0.00001 -2.94517 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 -0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02234 D103 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00844 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.330071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560135 2.612014 2 9 0 -3.552209 -0.911017 1.745672 3 9 0 -6.943075 -0.983058 -1.477793 4 8 0 -0.785010 0.298120 -1.230235 5 7 0 -2.192982 2.003652 0.778994 6 7 0 1.566531 -1.041450 0.239815 7 7 0 -1.985868 2.739943 -0.332068 8 7 0 -3.815946 3.469115 0.763725 9 7 0 8.688773 0.796597 -1.724853 10 6 0 -1.505401 -0.183545 -0.122290 11 6 0 -0.868996 -1.543427 0.285299 12 6 0 -1.379012 0.831683 1.039045 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780944 -2.493045 -0.912034 15 6 0 0.495679 -1.356657 0.897401 16 6 0 -3.934027 -0.757210 0.457717 17 6 0 -3.423582 -0.245672 -1.802501 18 6 0 2.664847 -0.936500 1.069400 19 6 0 -5.270648 -0.959324 0.161974 20 6 0 -4.756601 -0.439936 -2.153055 21 6 0 -3.293480 2.441144 1.410228 22 6 0 2.410091 -1.179605 2.391562 23 6 0 -5.655597 -0.793391 -1.159910 24 6 0 3.969121 -0.574427 0.483280 25 6 0 -2.982707 3.607685 -0.296139 26 6 0 5.153943 -0.668161 1.225127 27 6 0 4.027180 -0.126955 -0.842663 28 6 0 6.370090 -0.314414 0.662798 29 6 0 5.239194 0.227772 -1.415793 30 6 0 6.414213 0.136013 -0.662035 31 6 0 7.674193 0.501968 -1.251084 32 1 0 -1.523722 -1.975466 1.049607 33 1 0 -0.333119 1.138602 1.117526 34 1 0 -1.706390 0.406876 1.987933 35 1 0 -0.117203 -2.072684 -1.668186 36 1 0 -1.769031 -2.648676 -1.351102 37 1 0 -0.384584 -3.459324 -0.593036 38 1 0 -1.019289 1.235595 -1.346972 39 1 0 -2.698138 0.024319 -2.560903 40 1 0 -5.980147 -1.232952 0.932585 41 1 0 -5.100875 -0.322052 -3.173282 42 1 0 -3.660547 1.989057 2.321173 43 1 0 3.088555 -1.148510 3.231067 44 1 0 -3.105048 4.364398 -1.057527 45 1 0 5.132308 -1.031979 2.246703 46 1 0 3.108872 -0.059740 -1.414053 47 1 0 7.285578 -0.390027 1.238564 48 1 0 5.282055 0.576406 -2.441536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972952 3.358163 6.047884 2.988013 0.000000 6 N 2.561388 5.337239 8.681415 3.079812 4.867986 7 N 5.886529 4.483295 6.304548 2.865530 1.348880 8 N 7.040645 4.496591 5.884316 4.818470 2.186739 9 N 9.346850 12.837529 15.734767 9.499774 11.231154 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568462 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954426 4.152846 6.369615 2.809248 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305182 16 C 5.219141 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253781 9.939945 4.325982 5.685713 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368814 4.107621 2.351941 4.143653 4.597845 21 C 5.815155 3.378823 5.778007 4.225756 1.341996 22 C 1.715946 6.003194 10.123845 5.050718 5.824241 23 C 7.474332 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633960 11.094539 5.128278 6.686214 25 C 7.007687 4.991191 6.177033 4.081130 2.086264 26 C 4.701166 8.725081 12.399305 6.498744 7.830384 27 C 4.971837 8.047445 11.021923 4.846450 6.771976 28 C 6.076208 9.999028 13.500724 7.426589 8.872041 29 C 6.289645 9.411720 12.242452 6.027472 7.950351 30 C 6.757450 10.306449 13.428884 7.223431 8.924597 31 C 8.191464 11.705092 14.694258 8.461685 10.185156 32 H 2.791065 2.394226 6.061519 3.303417 4.044072 33 H 3.270011 3.867563 7.411386 2.534285 2.078944 34 H 3.209301 2.280916 6.431643 3.349234 2.061067 35 H 4.397429 4.980277 6.914915 2.501696 5.187876 36 H 4.821209 3.973562 5.437009 3.109102 5.134316 37 H 3.894850 4.690125 7.066009 3.832068 5.915815 38 H 5.159962 4.537408 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915079 40 H 6.945647 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669843 2.958609 5.834432 4.872420 2.128915 43 H 2.452487 6.809005 11.083064 6.082800 6.621436 44 H 7.964812 5.990649 6.595631 4.684764 3.126946 45 H 4.427670 8.699799 12.636816 6.990916 8.064061 46 H 4.900797 7.421492 10.094465 3.914611 6.097269 47 H 6.778663 10.862146 14.497752 8.467757 9.786930 48 H 7.115440 9.888850 12.361817 6.193058 8.263474 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939123 13.027024 0.000000 10 C 3.209966 2.970125 4.411980 10.365813 0.000000 11 C 2.487135 4.469430 5.834293 10.043275 1.555769 12 C 3.581008 2.426866 3.601457 10.440339 1.547696 13 C 4.646236 3.295231 4.151502 11.791662 1.531796 14 C 2.990740 5.401145 6.896866 10.057732 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512206 4.080339 4.239033 12.903992 2.561977 17 C 5.450279 3.625341 4.532009 12.157364 2.550762 18 C 1.380407 6.091756 7.842420 6.862883 4.402048 19 C 6.838115 4.971764 4.699929 14.195380 3.854831 20 C 6.787463 4.593974 4.967204 13.508903 3.841881 21 C 6.092457 2.198801 1.321991 12.494305 3.526306 22 C 2.315317 6.488873 7.938764 7.763511 4.758430 23 C 7.360700 5.161075 5.025300 14.443275 4.321192 24 C 2.459639 6.863799 8.777024 5.388012 5.521766 25 C 6.526658 1.322102 1.355286 12.089950 4.072601 26 C 3.738945 8.063307 9.888824 4.831451 6.811552 27 C 2.839516 6.681059 8.776492 4.833391 5.579569 28 C 4.876646 8.952144 10.866489 3.508777 7.915607 29 C 4.223792 7.725735 9.861651 3.509797 6.879818 30 C 5.069494 8.800607 10.853502 2.596070 7.944415 31 C 6.473674 9.958408 12.036889 1.157859 9.274106 32 H 3.328334 4.935350 5.914345 10.939699 2.141181 33 H 3.021865 2.719779 4.205538 9.465232 2.158579 34 H 3.983161 3.302077 3.914871 11.045184 2.200462 35 H 2.745701 5.332776 7.092702 9.261815 2.808155 36 H 4.029909 5.488412 6.788941 11.017044 2.767011 37 H 3.216615 6.408052 7.849733 10.085618 3.494075 38 H 3.793322 2.056057 4.155110 9.725327 1.936520 39 H 5.212224 3.584640 4.916224 11.443650 2.722620 40 H 7.580828 5.773864 5.178968 15.045208 4.715652 41 H 7.524697 5.210719 5.614625 13.910561 4.717539 42 H 6.390490 3.226154 2.154151 13.049828 3.916040 43 H 3.357917 7.318863 8.665008 7.727033 5.768933 44 H 7.261538 2.101835 2.150317 12.339723 4.910939 45 H 4.091754 8.458479 10.125725 5.636080 7.098672 46 H 2.465330 5.913146 8.071470 5.653778 4.793276 47 H 5.842033 9.910767 11.762749 3.486958 8.898082 48 H 4.859240 7.871051 10.070505 3.488244 7.212904 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413637 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797957 2.528503 3.431322 6.004329 5.389249 22 C 3.914220 4.497987 6.158668 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557747 7.015992 5.309531 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178057 26 C 6.158341 6.705495 8.314008 6.566624 4.720260 27 C 5.220271 5.804026 7.018251 5.359221 4.124498 28 C 7.352370 7.842428 9.418114 7.639622 5.970763 29 C 6.583377 7.084603 8.291866 6.625609 5.510192 30 C 7.534129 8.006996 9.407914 7.664511 6.299916 31 C 8.917970 9.344192 10.716219 8.976325 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024635 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723504 38 H 3.226432 2.446553 2.690524 3.761481 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658813 6.477104 41 H 5.600209 5.738211 3.423518 5.337439 6.997306 42 H 4.941253 2.861602 3.750788 6.231772 5.522241 43 H 4.949315 5.355864 7.154969 5.826327 3.494614 44 H 6.457980 4.455882 4.798664 7.242041 7.036863 45 H 6.334377 6.879605 8.581745 6.861405 4.839871 46 H 4.573025 5.191670 6.164950 4.615590 3.722041 47 H 8.290725 8.752571 10.406937 8.609096 6.866840 48 H 7.054413 7.519935 8.542380 6.965692 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398094 4.190172 6.857572 4.126804 4.810232 22 C 6.645751 7.245283 1.368252 8.000833 8.518341 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744994 1.475047 9.253363 9.116281 25 C 4.530520 4.160752 7.376257 5.128558 4.793545 26 C 9.120748 9.105985 2.508357 10.482708 10.472970 27 C 8.091293 7.513270 2.483404 9.388915 8.886501 28 C 10.315665 10.099427 3.779040 11.669340 11.478155 29 C 9.414256 8.684318 3.762841 10.693705 10.045164 30 C 10.446902 9.911032 4.266837 11.764979 11.284589 31 C 11.800691 11.136590 5.705031 13.103473 12.499015 32 H 2.764788 3.838773 4.315547 3.982448 4.802750 33 H 4.122619 4.471436 3.646390 5.449180 5.723258 34 H 2.942621 4.212120 4.664341 4.231378 5.212356 35 H 4.562684 3.779967 4.065107 5.580954 4.942163 36 H 3.396569 2.952241 5.333821 4.171886 3.800952 37 H 4.583017 4.585397 4.292711 5.540186 5.537589 38 H 3.965334 2.860469 4.912200 5.016836 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330051 4.696260 7.080708 3.993434 5.207692 43 H 7.560505 8.280087 2.212981 8.906817 9.541348 44 H 5.405001 4.680726 8.118807 5.875289 5.197060 45 H 9.245236 9.498293 2.735603 10.610036 10.839691 46 H 7.320684 6.546634 2.670843 8.573767 7.909257 47 H 11.252736 11.133509 4.656007 12.615148 12.510781 48 H 9.752967 8.767684 4.633069 10.977079 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826680 0.000000 23 C 4.758931 8.821420 0.000000 24 C 7.918224 2.537391 9.766434 0.000000 25 C 2.090236 7.695722 5.221102 8.150182 0.000000 26 C 9.003388 3.025040 11.070242 1.401045 9.316768 27 C 8.078534 3.766066 9.710868 1.400616 7.961453 28 C 10.076523 4.406673 12.172462 2.421669 10.187110 29 C 9.256994 4.947776 10.945535 2.421381 8.959748 30 C 10.190545 5.204642 12.115775 2.791943 10.024395 31 C 11.451324 6.618710 13.392893 4.230153 11.141226 32 H 4.771638 4.231916 4.832356 5.696925 5.925474 33 H 3.247465 3.810833 6.103122 4.673971 3.887819 34 H 2.644020 4.430040 5.190934 5.953013 4.134144 35 H 6.319811 4.864808 5.706903 4.855062 6.508473 36 H 5.987918 5.799203 4.310921 6.371331 6.459722 37 H 6.876792 4.681362 5.933980 5.332527 7.535317 38 H 3.771929 5.618761 5.064299 5.613399 3.253624 39 H 4.686721 7.215978 3.373129 7.353767 4.248604 40 H 4.576604 8.516311 2.162656 9.981156 5.824618 41 H 5.648938 9.387092 2.140922 9.782585 5.311066 42 H 1.081176 6.848213 4.882641 8.255976 3.151150 43 H 7.545292 1.079838 9.791169 2.941990 8.480730 44 H 3.134362 8.546867 5.754873 8.764129 1.080414 45 H 9.151839 2.730062 11.315513 2.161485 9.687413 46 H 7.431090 4.028039 8.798793 2.145881 7.197713 47 H 10.952692 5.071805 13.167741 3.406368 11.125407 48 H 9.584004 5.889871 11.097348 3.406282 9.060776 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806692 6.148998 8.075950 7.527914 8.390403 33 H 5.777873 4.945319 6.873939 6.188537 7.049717 34 H 6.985825 6.416469 8.216189 7.736832 8.546338 35 H 6.174863 4.652232 7.114069 5.834964 6.967789 36 H 7.647677 6.341423 8.703439 7.575840 8.671493 37 H 6.463095 5.534497 7.556005 6.774843 7.691219 38 H 6.953328 5.251449 7.813106 6.339484 7.545540 39 H 8.744640 6.942991 9.630147 8.022089 9.308765 40 H 11.152244 10.223567 12.387286 11.555181 12.571278 41 H 11.163650 9.422910 12.095396 10.502767 11.794636 42 H 9.271319 8.578375 10.424484 9.811852 10.669306 43 H 2.918966 4.303472 4.249729 5.302142 5.278849 44 H 9.937207 8.431316 10.706495 9.320215 10.423627 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374524 3.334601 0.000000 34 H 9.924495 2.566977 1.782948 0.000000 35 H 8.216366 3.061722 4.256662 4.694778 0.000000 36 H 9.955452 2.505353 4.743358 4.526530 1.777876 37 H 9.003819 2.489528 4.906077 4.832812 1.774883 38 H 8.724909 4.038435 2.560076 3.504351 3.444074 39 H 10.465611 4.291174 4.512846 4.671383 3.443195 40 H 13.936261 4.519375 6.127593 4.697637 6.468638 41 H 12.945123 5.776037 6.578454 6.220290 5.492450 42 H 11.977011 4.679780 3.639206 2.536351 6.705819 43 H 6.621316 5.168725 4.626638 5.191927 5.927365 44 H 11.451981 6.865455 4.777050 5.185851 7.122931 45 H 4.587884 6.828318 5.988100 6.993215 6.630746 46 H 4.602633 5.585746 4.437592 5.914219 3.811049 47 H 2.673017 8.952825 7.771479 9.058261 8.129065 48 H 2.673021 8.063418 6.671818 8.275705 6.063641 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077623 4.621774 2.399864 0.000000 40 H 4.995298 6.212453 5.991679 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210637 6.993526 4.582493 5.349868 4.205955 43 H 6.844188 5.659181 6.596725 8.270928 9.355827 44 H 7.145231 8.296222 3.771416 4.611073 6.599777 45 H 7.948986 6.662749 7.476532 9.249038 11.191691 46 H 5.522725 4.943226 4.327136 5.919771 9.460096 47 H 9.684720 8.462076 8.848642 10.690286 13.296000 48 H 7.829943 7.198254 6.429583 8.000157 11.895195 41 42 43 44 45 41 H 0.000000 42 H 6.132276 0.000000 43 H 10.429069 7.498174 0.000000 44 H 5.515665 4.167306 9.335143 0.000000 45 H 11.601649 9.297661 2.271449 10.387148 0.000000 46 H 8.400217 7.998408 4.771056 7.636289 4.294261 47 H 13.148887 11.253877 4.707480 11.655115 2.462726 48 H 10.447388 10.229815 6.321803 9.306335 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467714559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000435 -0.000003138 -0.000001892 2 9 0.000000269 -0.000002411 -0.000000581 3 9 -0.000000069 0.000001245 -0.000000289 4 8 -0.000000159 0.000001391 0.000000571 5 7 -0.000000074 -0.000001184 0.000002837 6 7 0.000000027 -0.000000199 -0.000001368 7 7 -0.000000232 0.000000228 0.000003538 8 7 -0.000000066 -0.000001282 0.000004759 9 7 -0.000000245 0.000002752 0.000000111 10 6 0.000000022 0.000000009 0.000000035 11 6 0.000000162 -0.000000430 -0.000001662 12 6 0.000000066 -0.000001438 0.000001274 13 6 -0.000000002 0.000000363 -0.000000013 14 6 0.000000087 0.000001024 -0.000002826 15 6 0.000000191 -0.000001070 -0.000001570 16 6 0.000000063 -0.000000888 -0.000000345 17 6 -0.000000210 0.000001903 0.000000164 18 6 0.000000170 -0.000001121 -0.000001282 19 6 0.000000087 -0.000000614 -0.000000469 20 6 -0.000000216 0.000002220 0.000000125 21 6 -0.000000144 -0.000001868 0.000003460 22 6 0.000000336 -0.000002759 -0.000001519 23 6 -0.000000096 0.000000951 -0.000000219 24 6 0.000000100 -0.000000309 -0.000001028 25 6 -0.000000411 0.000000128 0.000004921 26 6 0.000000279 -0.000001115 -0.000001256 27 6 -0.000000047 0.000001347 -0.000000572 28 6 0.000000113 -0.000000282 -0.000001162 29 6 0.000000004 0.000002105 -0.000000098 30 6 0.000000006 0.000001308 -0.000000490 31 6 -0.000000475 0.000001994 0.000000001 32 1 0.000000258 -0.000001412 -0.000002106 33 1 0.000000051 -0.000001395 0.000001535 34 1 0.000000177 -0.000002563 0.000000807 35 1 -0.000000036 0.000001996 -0.000002383 36 1 0.000000045 0.000001482 -0.000002904 37 1 0.000000192 0.000000671 -0.000004040 38 1 -0.000000266 0.000001547 0.000001736 39 1 -0.000000284 0.000002882 0.000000447 40 1 0.000000195 -0.000001608 -0.000000717 41 1 -0.000000333 0.000003438 0.000000299 42 1 0.000000124 -0.000003119 0.000002933 43 1 0.000000446 -0.000003711 -0.000001618 44 1 -0.000000442 0.000001000 0.000005771 45 1 0.000000315 -0.000002364 -0.000001696 46 1 -0.000000189 0.000001933 -0.000000307 47 1 0.000000121 -0.000000972 -0.000001175 48 1 -0.000000345 0.000003336 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001584 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 0.000000035 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 77 DE= -5.23D-11 DEPred=-8.33D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00180 0.00261 0.00363 0.00511 0.00569 Eigenvalues --- 0.00919 0.00977 0.01267 0.01446 0.01513 Eigenvalues --- 0.01665 0.01855 0.01951 0.02088 0.02103 Eigenvalues --- 0.02147 0.02155 0.02187 0.02189 0.02199 Eigenvalues --- 0.02205 0.02210 0.02220 0.02237 0.02256 Eigenvalues --- 0.02272 0.02275 0.02282 0.02339 0.02497 Eigenvalues --- 0.02507 0.02666 0.02793 0.02843 0.04037 Eigenvalues --- 0.04874 0.05148 0.05240 0.05499 0.05627 Eigenvalues --- 0.05645 0.05734 0.06025 0.06673 0.07041 Eigenvalues --- 0.07705 0.08282 0.08383 0.09253 0.12559 Eigenvalues --- 0.14412 0.14758 0.15766 0.15949 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16017 0.16075 0.16195 0.16269 0.17111 Eigenvalues --- 0.17706 0.19466 0.20547 0.21383 0.22053 Eigenvalues --- 0.22469 0.22745 0.23402 0.23939 0.24048 Eigenvalues --- 0.24371 0.24507 0.24910 0.24967 0.25050 Eigenvalues --- 0.25343 0.25600 0.25976 0.26922 0.27696 Eigenvalues --- 0.28183 0.29091 0.29540 0.30642 0.31571 Eigenvalues --- 0.32611 0.32961 0.33999 0.34170 0.34467 Eigenvalues --- 0.34563 0.34576 0.34672 0.34965 0.35222 Eigenvalues --- 0.35445 0.35474 0.35502 0.35550 0.35629 Eigenvalues --- 0.35687 0.35729 0.35924 0.36088 0.36284 Eigenvalues --- 0.37104 0.39797 0.40713 0.42440 0.42493 Eigenvalues --- 0.42995 0.43234 0.44536 0.45991 0.46314 Eigenvalues --- 0.46714 0.46818 0.47381 0.47528 0.47633 Eigenvalues --- 0.48031 0.48726 0.49835 0.50635 0.52572 Eigenvalues --- 0.53063 0.53260 0.54728 0.56902 0.60931 Eigenvalues --- 0.63871 0.65656 1.29330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.37406909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80315491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 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0.00000 0.00000 0.00000 0.00844 D104 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.687551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560143 2.612010 2 9 0 -3.552206 -0.911008 1.745675 3 9 0 -6.943080 -0.983055 -1.477779 4 8 0 -0.785013 0.298111 -1.230244 5 7 0 -2.192973 2.003651 0.778986 6 7 0 1.566529 -1.041454 0.239813 7 7 0 -1.985865 2.739937 -0.332080 8 7 0 -3.815929 3.469123 0.763727 9 7 0 8.688769 0.796616 -1.724841 10 6 0 -1.505401 -0.183550 -0.122295 11 6 0 -0.868998 -1.543432 0.285294 12 6 0 -1.379006 0.831681 1.039037 13 6 0 -2.976902 -0.398793 -0.489383 14 6 0 -0.780946 -2.493051 -0.912039 15 6 0 0.495677 -1.356663 0.897397 16 6 0 -3.934027 -0.757205 0.457721 17 6 0 -3.423586 -0.245679 -1.802501 18 6 0 2.664844 -0.936504 1.069399 19 6 0 -5.270649 -0.959318 0.161983 20 6 0 -4.756608 -0.439941 -2.153050 21 6 0 -3.293463 2.441152 1.410229 22 6 0 2.410087 -1.179612 2.391560 23 6 0 -5.655602 -0.793389 -1.159901 24 6 0 3.969119 -0.574428 0.483281 25 6 0 -2.982699 3.607684 -0.296145 26 6 0 5.153940 -0.668166 1.225128 27 6 0 4.027177 -0.126946 -0.842658 28 6 0 6.370087 -0.314414 0.662802 29 6 0 5.239191 0.227786 -1.415785 30 6 0 6.414210 0.136022 -0.662028 31 6 0 7.674189 0.501982 -1.251074 32 1 0 -1.523724 -1.975470 1.049602 33 1 0 -0.333111 1.138598 1.117513 34 1 0 -1.706381 0.406877 1.987927 35 1 0 -0.117203 -2.072691 -1.668189 36 1 0 -1.769032 -2.648679 -1.351108 37 1 0 -0.384589 -3.459330 -0.593040 38 1 0 -1.019291 1.235586 -1.346983 39 1 0 -2.698144 0.024308 -2.560906 40 1 0 -5.980147 -1.232940 0.932597 41 1 0 -5.100884 -0.322061 -3.173277 42 1 0 -3.660525 1.989070 2.321179 43 1 0 3.088550 -1.148516 3.231067 44 1 0 -3.105044 4.364395 -1.057535 45 1 0 5.132305 -1.031992 2.246701 46 1 0 3.108869 -0.059727 -1.414048 47 1 0 7.285575 -0.390031 1.238567 48 1 0 5.282052 0.576427 -2.441525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536160 4.239743 6.294796 0.000000 5 N 4.972952 3.358160 6.047885 2.988013 0.000000 6 N 2.561388 5.337235 8.681416 3.079813 4.867980 7 N 5.886533 4.483290 6.304544 2.865529 1.348880 8 N 7.040642 4.496590 5.884328 4.818474 2.186739 9 N 9.346849 12.837520 15.734770 9.499773 11.231136 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119660 6.349561 2.386460 3.818173 12 C 3.568462 2.873866 6.370758 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954425 4.152852 6.369619 2.809245 5.007366 15 C 1.745486 4.159752 7.817683 2.984175 4.305180 16 C 5.219136 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754135 3.638402 18 C 2.535674 6.253776 9.939944 4.325985 5.685705 19 C 6.529114 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815151 3.378824 5.778018 4.225759 1.341996 22 C 1.715946 6.003187 10.123842 5.050722 5.824236 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633953 11.094540 5.128280 6.686203 25 C 7.007689 4.991187 6.177035 4.081132 2.086264 26 C 4.701166 8.725074 12.399305 6.498747 7.830376 27 C 4.971836 8.047438 11.021925 4.846449 6.771960 28 C 6.076208 9.999021 13.500725 7.426591 8.872031 29 C 6.289645 9.411713 12.242456 6.027471 7.950333 30 C 6.757449 10.306442 13.428886 7.223431 8.924582 31 C 8.191463 11.705084 14.694261 8.461684 10.185139 32 H 2.791065 2.394229 6.061515 3.303417 4.044073 33 H 3.270015 3.867563 7.411386 2.534284 2.078944 34 H 3.209298 2.280916 6.431644 3.349234 2.061067 35 H 4.397428 4.980283 6.914923 2.501693 5.187876 36 H 4.821209 3.973572 5.437014 3.109096 5.134316 37 H 3.894849 4.690131 7.066011 3.832067 5.915816 38 H 5.159967 4.537407 6.326986 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915083 40 H 6.945640 2.580627 2.607604 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430033 42 H 5.669836 2.958614 5.834448 4.872424 2.128915 43 H 2.452487 6.808997 11.083060 6.082804 6.621431 44 H 7.964815 5.990644 6.595631 4.684766 3.126946 45 H 4.427670 8.699793 12.636814 6.990921 8.064057 46 H 4.900797 7.421486 10.094468 3.914607 6.097251 47 H 6.778663 10.862139 14.497753 8.467760 9.786920 48 H 7.115440 9.888843 12.361822 6.193055 8.263454 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042063 2.254249 0.000000 9 N 7.613453 10.939109 13.027001 0.000000 10 C 3.209965 2.970123 4.411983 10.365808 0.000000 11 C 2.487135 4.469429 5.834296 10.043275 1.555769 12 C 3.581001 2.426866 3.601457 10.440323 1.547696 13 C 4.646236 3.295227 4.151508 11.791661 1.531797 14 C 2.990741 5.401143 6.896871 10.057736 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512204 4.080334 4.239037 12.903989 2.561977 17 C 5.450281 3.625339 4.532021 12.157367 2.550762 18 C 1.380407 6.091754 7.842411 6.862882 4.402047 19 C 6.838114 4.971759 4.699936 14.195378 3.854831 20 C 6.787464 4.593971 4.967217 13.508908 3.841881 21 C 6.092449 2.198801 1.321991 12.494281 3.526309 22 C 2.315317 6.488874 7.938757 7.763510 4.758430 23 C 7.360700 5.161070 5.025311 14.443277 4.321192 24 C 2.459640 6.863794 8.777011 5.388011 5.521763 25 C 6.526654 1.322102 1.355286 12.089932 4.072603 26 C 3.738945 8.063305 9.888812 4.831451 6.811551 27 C 2.839517 6.681047 8.776474 4.833390 5.579564 28 C 4.876646 8.952139 10.866474 3.508777 7.915605 29 C 4.223793 7.725721 9.861630 3.509796 6.879814 30 C 5.069495 8.800597 10.853483 2.596069 7.944411 31 C 6.473674 9.958396 12.036867 1.157859 9.274102 32 H 3.328335 4.935350 5.914349 10.939699 2.141181 33 H 3.021856 2.719780 4.205536 9.465213 2.158579 34 H 3.983152 3.302077 3.914871 11.045166 2.200462 35 H 2.745701 5.332774 7.092707 9.261819 2.808155 36 H 4.029910 5.488408 6.788948 11.017048 2.767010 37 H 3.216618 6.408050 7.849737 10.085627 3.494074 38 H 3.793323 2.056056 4.155114 9.725323 1.936520 39 H 5.212227 3.584640 4.916236 11.443656 2.722620 40 H 7.580827 5.773859 5.178973 15.045204 4.715652 41 H 7.524700 5.210717 5.614640 13.910569 4.717539 42 H 6.390482 3.226154 2.154151 13.049800 3.916045 43 H 3.357917 7.318864 8.664998 7.727031 5.768932 44 H 7.261536 2.101835 2.150317 12.339707 4.910940 45 H 4.091754 8.458482 10.125717 5.636079 7.098671 46 H 2.465331 5.913129 8.071451 5.653777 4.793271 47 H 5.842033 9.910764 11.762735 3.486957 8.898080 48 H 4.859241 7.871033 10.070481 3.488244 7.212898 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545275 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413629 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864493 5.826597 20 C 4.719823 4.818157 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431330 6.004334 5.389247 22 C 3.914220 4.497982 6.158666 4.777194 2.434920 23 C 5.055960 5.075968 2.789396 5.168419 6.510606 24 C 4.938172 5.557737 7.015991 5.309533 3.584436 25 C 5.598197 3.472857 4.011138 6.515060 6.178057 26 C 6.158341 6.705487 8.314007 6.566625 4.720260 27 C 5.220271 5.804012 7.018250 5.359226 4.124498 28 C 7.352370 7.842418 9.418113 7.639624 5.970763 29 C 6.583378 7.084587 8.291865 6.625615 5.510192 30 C 7.534129 8.006983 9.407913 7.664515 6.299916 31 C 8.917970 9.344177 10.716218 8.976329 7.720202 32 H 1.095212 2.810899 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638497 34 H 2.721006 1.089966 2.898343 4.204261 3.024630 35 H 2.159029 4.166125 3.517016 1.090422 2.733231 36 H 2.170126 4.240026 2.695090 1.092390 3.442962 37 H 2.162588 4.697374 4.012197 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761478 3.748617 39 H 3.728866 3.918107 2.132587 3.568123 4.905857 40 H 5.161323 5.044253 3.425975 5.658820 6.477101 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941258 2.861602 3.750798 6.231780 5.522237 43 H 4.949315 5.355859 7.154966 5.826328 3.494614 44 H 6.457981 4.455882 4.798664 7.242041 7.036864 45 H 6.334376 6.879600 8.581745 6.861404 4.839871 46 H 4.573027 5.191653 6.164949 4.615598 3.722042 47 H 8.290725 8.752563 10.406937 8.609097 6.866839 48 H 7.054414 7.519917 8.542379 6.965699 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767129 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190182 6.857562 4.126812 4.810244 22 C 6.645746 7.245284 1.368252 8.000829 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905300 7.744996 1.475047 9.253360 9.116284 25 C 4.530519 4.160757 7.376253 5.128557 4.793549 26 C 9.120745 9.105987 2.508357 10.482705 10.472972 27 C 8.091290 7.513273 2.483404 9.388914 8.886504 28 C 10.315662 10.099430 3.779040 11.669338 11.478158 29 C 9.414253 8.684321 3.762842 10.693704 10.045169 30 C 10.446899 9.911035 4.266837 11.764977 11.284593 31 C 11.800687 11.136593 5.705031 13.103472 12.499020 32 H 2.764787 3.838769 4.315547 3.982446 4.802746 33 H 4.122619 4.471436 3.646382 5.449180 5.723259 34 H 2.942622 4.212121 4.664330 4.231379 5.212358 35 H 4.562690 3.779971 4.065107 5.580962 4.942169 36 H 3.396578 2.952239 5.333822 4.171895 3.800953 37 H 4.583022 4.585396 4.292714 5.540190 5.537589 38 H 3.965332 2.860469 4.912202 5.016834 4.174287 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330061 4.696273 7.080694 3.993447 5.207708 43 H 7.560500 8.280087 2.212981 8.906811 9.541346 44 H 5.404998 4.680729 8.118805 5.875286 5.197063 45 H 9.245233 9.498295 2.735603 10.610032 10.839692 46 H 7.320682 6.546637 2.670844 8.573766 7.909261 47 H 11.252733 11.133511 4.656007 12.615145 12.510784 48 H 9.752964 8.767688 4.633069 10.977079 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758942 8.821416 0.000000 24 C 7.918210 2.537391 9.766434 0.000000 25 C 2.090236 7.695721 5.221104 8.150174 0.000000 26 C 9.003374 3.025041 11.070242 1.401045 9.316763 27 C 8.078515 3.766066 9.710870 1.400616 7.961439 28 C 10.076507 4.406673 12.172463 2.421669 10.187102 29 C 9.256972 4.947775 10.945538 2.421381 8.959732 30 C 10.190524 5.204641 12.115776 2.791943 10.024381 31 C 11.451302 6.618709 13.392895 4.230153 11.141210 32 H 4.771643 4.231916 4.832353 5.696926 5.925475 33 H 3.247463 3.810830 6.103122 4.673958 3.887819 34 H 2.644020 4.430031 5.190935 5.953000 4.134144 35 H 6.319815 4.864808 5.706911 4.855064 6.508474 36 H 5.987926 5.799204 4.310926 6.371333 6.459723 37 H 6.876796 4.681364 5.933983 5.332532 7.535318 38 H 3.771932 5.618765 5.064299 5.613399 3.253626 39 H 4.686731 7.215980 3.373129 7.353771 4.248611 40 H 4.576610 8.516305 2.162656 9.981152 5.824615 41 H 5.648951 9.387092 2.140922 9.782589 5.311072 42 H 1.081176 6.848199 4.882656 8.255958 3.151150 43 H 7.545280 1.079838 9.791165 2.941990 8.480727 44 H 3.134362 8.546867 5.754873 8.764123 1.080414 45 H 9.151830 2.730063 11.315512 2.161485 9.687413 46 H 7.431070 4.028039 8.798796 2.145881 7.197696 47 H 10.952676 5.071805 13.167741 3.406368 11.125400 48 H 9.583980 5.889870 11.097352 3.406281 9.060755 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806692 6.148999 8.075950 7.527915 8.390404 33 H 5.777864 4.945299 6.873927 6.188516 7.049700 34 H 6.985813 6.416452 8.216176 7.736815 8.546322 35 H 6.174863 4.652237 7.114070 5.834969 6.967792 36 H 7.647678 6.341427 8.703441 7.575846 8.671496 37 H 6.463098 5.534507 7.556009 6.774853 7.691227 38 H 6.953331 5.251445 7.813107 6.339479 7.545538 39 H 8.744644 6.942996 9.630152 8.022094 9.308770 40 H 11.152239 10.223565 12.387282 11.555179 12.571275 41 H 11.163654 9.422916 12.095401 10.502774 11.794643 42 H 9.271302 8.578354 10.424463 9.811828 10.669283 43 H 2.918966 4.303471 4.249729 5.302141 5.278848 44 H 9.937205 8.431304 10.706490 9.320201 10.423615 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374506 3.334605 0.000000 34 H 9.924478 2.566981 1.782948 0.000000 35 H 8.216369 3.061722 4.256657 4.694776 0.000000 36 H 9.955456 2.505354 4.743356 4.526533 1.777876 37 H 9.003827 2.489527 4.906076 4.832813 1.774883 38 H 8.724905 4.038435 2.560077 3.504351 3.444072 39 H 10.465616 4.291170 4.512847 4.671384 3.443196 40 H 13.936257 4.519374 6.127593 4.697637 6.468646 41 H 12.945131 5.776032 6.578454 6.220291 5.492456 42 H 11.976985 4.679787 3.639203 2.536350 6.705825 43 H 6.621315 5.168725 4.626636 5.191917 5.927365 44 H 11.451968 6.865456 4.777051 5.185851 7.122932 45 H 4.587884 6.828318 5.988096 6.993206 6.630743 46 H 4.602632 5.585747 4.437569 5.914202 3.811057 47 H 2.673017 8.952825 7.771469 9.058249 8.129065 48 H 2.673021 8.063420 6.671795 8.275686 6.063648 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797240 0.000000 39 H 3.077616 4.621771 2.399865 0.000000 40 H 4.995309 6.212459 5.991677 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210649 6.993533 4.582496 5.349880 4.205967 43 H 6.844189 5.659183 6.596729 8.270930 9.355819 44 H 7.145231 8.296222 3.771418 4.611079 6.599773 45 H 7.948985 6.662748 7.476537 9.249042 11.191686 46 H 5.522731 4.943238 4.327128 5.919776 9.460094 47 H 9.684721 8.462079 8.848644 10.690290 13.295995 48 H 7.829949 7.198267 6.429575 8.000163 11.895193 41 42 43 44 45 41 H 0.000000 42 H 6.132293 0.000000 43 H 10.429069 7.498157 0.000000 44 H 5.515669 4.167306 9.335143 0.000000 45 H 11.601652 9.297646 2.271451 10.387150 0.000000 46 H 8.400223 7.998387 4.771055 7.636274 4.294261 47 H 13.148891 11.253856 4.707480 11.655111 2.462726 48 H 10.447396 10.229789 6.321802 9.306315 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618531 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469373099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003147 -0.000001857 2 9 0.000000283 -0.000002424 -0.000000585 3 9 -0.000000085 0.000001246 -0.000000295 4 8 -0.000000151 0.000001440 0.000000588 5 7 -0.000000141 -0.000001159 0.000002886 6 7 0.000000030 -0.000000179 -0.000001336 7 7 -0.000000243 0.000000250 0.000003611 8 7 -0.000000196 -0.000001389 0.000004759 9 7 -0.000000329 0.000002705 0.000000137 10 6 -0.000000057 0.000000070 -0.000000036 11 6 0.000000152 -0.000000453 -0.000001664 12 6 0.000000067 -0.000001422 0.000001259 13 6 -0.000000007 0.000000330 0.000000003 14 6 0.000000094 0.000001026 -0.000002816 15 6 0.000000253 -0.000001053 -0.000001604 16 6 0.000000119 -0.000000859 -0.000000446 17 6 -0.000000154 0.000001893 0.000000253 18 6 0.000000157 -0.000001106 -0.000001305 19 6 0.000000117 -0.000000628 -0.000000408 20 6 -0.000000184 0.000002232 0.000000100 21 6 -0.000000091 -0.000001872 0.000003449 22 6 0.000000303 -0.000002748 -0.000001563 23 6 -0.000000143 0.000000941 -0.000000230 24 6 0.000000159 -0.000000321 -0.000000996 25 6 -0.000000267 0.000000166 0.000004879 26 6 0.000000197 -0.000001079 -0.000001253 27 6 -0.000000091 0.000001291 -0.000000530 28 6 0.000000041 -0.000000355 -0.000000875 29 6 -0.000000251 0.000002080 -0.000000267 30 6 -0.000000196 0.000001246 -0.000000405 31 6 0.000000083 0.000002176 -0.000000242 32 1 0.000000257 -0.000001407 -0.000002081 33 1 0.000000062 -0.000001415 0.000001538 34 1 0.000000183 -0.000002554 0.000000809 35 1 -0.000000049 0.000001987 -0.000002373 36 1 0.000000039 0.000001478 -0.000002914 37 1 0.000000185 0.000000656 -0.000004034 38 1 -0.000000271 0.000001508 0.000001732 39 1 -0.000000310 0.000002895 0.000000447 40 1 0.000000178 -0.000001613 -0.000000725 41 1 -0.000000343 0.000003442 0.000000290 42 1 0.000000132 -0.000003129 0.000002915 43 1 0.000000446 -0.000003731 -0.000001617 44 1 -0.000000448 0.000001022 0.000005755 45 1 0.000000315 -0.000002329 -0.000001697 46 1 -0.000000169 0.000001912 -0.000000307 47 1 0.000000172 -0.000000945 -0.000001161 48 1 -0.000000312 0.000003327 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000043 Search for a local minimum. Step number 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 78 DE= -5.00D-12 DEPred=-2.69D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00273 0.00368 0.00501 0.00569 Eigenvalues --- 0.00912 0.00987 0.01273 0.01448 0.01513 Eigenvalues --- 0.01661 0.01855 0.01954 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02255 Eigenvalues --- 0.02272 0.02275 0.02283 0.02339 0.02497 Eigenvalues --- 0.02508 0.02668 0.02793 0.02890 0.04041 Eigenvalues --- 0.04882 0.05181 0.05245 0.05605 0.05645 Eigenvalues --- 0.05694 0.05737 0.06059 0.06678 0.07039 Eigenvalues --- 0.07701 0.08294 0.08386 0.09256 0.12561 Eigenvalues --- 0.14474 0.14999 0.15785 0.15949 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16010 Eigenvalues --- 0.16017 0.16080 0.16194 0.16273 0.17119 Eigenvalues --- 0.17696 0.19655 0.20636 0.21460 0.22057 Eigenvalues --- 0.22476 0.22752 0.23408 0.23972 0.24054 Eigenvalues --- 0.24383 0.24513 0.24910 0.24977 0.25065 Eigenvalues --- 0.25347 0.25605 0.25978 0.26918 0.27706 Eigenvalues --- 0.28321 0.29094 0.29534 0.30669 0.31585 Eigenvalues --- 0.32641 0.33164 0.33989 0.34174 0.34476 Eigenvalues --- 0.34564 0.34577 0.34678 0.34964 0.35225 Eigenvalues --- 0.35455 0.35476 0.35502 0.35553 0.35632 Eigenvalues --- 0.35685 0.35728 0.35921 0.36093 0.36305 Eigenvalues --- 0.37111 0.39882 0.40719 0.42451 0.42509 Eigenvalues --- 0.43006 0.43300 0.44552 0.46009 0.46330 Eigenvalues --- 0.46716 0.46834 0.47382 0.47533 0.47632 Eigenvalues --- 0.48034 0.48907 0.49843 0.50628 0.52602 Eigenvalues --- 0.53088 0.53288 0.54759 0.56900 0.60965 Eigenvalues --- 0.64015 0.65731 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.40362802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23205199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.25862 D66 0.88209 -0.00000 0.00000 0.00000 0.00000 0.88209 D67 -0.17268 -0.00000 0.00000 0.00000 0.00000 -0.17267 D68 2.96803 -0.00000 0.00000 0.00000 0.00000 2.96804 D69 0.00817 -0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 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D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00844 0.00000 0.00000 -0.00001 -0.00001 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00001 0.00001 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00001 0.00001 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00001 0.00001 3.12358 D112 -0.01123 0.00000 0.00000 0.00001 0.00001 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.526539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560168 2.611997 2 9 0 -3.552210 -0.911028 1.745662 3 9 0 -6.943075 -0.983032 -1.477803 4 8 0 -0.785010 0.298134 -1.230232 5 7 0 -2.192978 2.003643 0.779020 6 7 0 1.566530 -1.041450 0.239807 7 7 0 -1.985870 2.739946 -0.332035 8 7 0 -3.815942 3.469107 0.763776 9 7 0 8.688773 0.796592 -1.724857 10 6 0 -1.505400 -0.183543 -0.122293 11 6 0 -0.868997 -1.543430 0.285282 12 6 0 -1.379008 0.831672 1.039054 13 6 0 -2.976900 -0.398782 -0.489388 14 6 0 -0.780946 -2.493037 -0.912060 15 6 0 0.495678 -1.356668 0.897387 16 6 0 -3.934027 -0.757208 0.457709 17 6 0 -3.423580 -0.245651 -1.802505 18 6 0 2.664845 -0.936508 1.069394 19 6 0 -5.270649 -0.959317 0.161964 20 6 0 -4.756601 -0.439909 -2.153061 21 6 0 -3.293473 2.441129 1.410266 22 6 0 2.410087 -1.179632 2.391552 23 6 0 -5.655598 -0.793371 -1.159919 24 6 0 3.969120 -0.574429 0.483277 25 6 0 -2.982708 3.607688 -0.296090 26 6 0 5.153925 -0.668034 1.225167 27 6 0 4.027196 -0.127083 -0.842707 28 6 0 6.370072 -0.314289 0.662837 29 6 0 5.239211 0.227643 -1.415838 30 6 0 6.414213 0.136009 -0.662039 31 6 0 7.674193 0.501963 -1.251088 32 1 0 -1.523724 -1.975475 1.049586 33 1 0 -0.333114 1.138589 1.117535 34 1 0 -1.706382 0.406853 1.987938 35 1 0 -0.117203 -2.072671 -1.668206 36 1 0 -1.769032 -2.648661 -1.351131 37 1 0 -0.384590 -3.459320 -0.593070 38 1 0 -1.019291 1.235609 -1.346961 39 1 0 -2.698136 0.024347 -2.560904 40 1 0 -5.980149 -1.232949 0.932572 41 1 0 -5.100874 -0.322015 -3.173287 42 1 0 -3.660535 1.989032 2.321208 43 1 0 3.088549 -1.148557 3.231060 44 1 0 -3.105053 4.364409 -1.057469 45 1 0 5.132279 -1.031743 2.246781 46 1 0 3.108901 -0.059962 -1.414129 47 1 0 7.285546 -0.389801 1.238637 48 1 0 5.282084 0.576177 -2.441614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536158 4.239742 6.294795 0.000000 5 N 4.972950 3.358156 6.047884 2.988015 0.000000 6 N 2.561387 5.337237 8.681415 3.079811 4.867982 7 N 5.886531 4.483286 6.304541 2.865532 1.348880 8 N 7.040641 4.496580 5.884317 4.818474 2.186739 9 N 9.346854 12.837528 15.734763 9.499772 11.231157 10 C 3.803265 2.864946 5.660822 1.406593 2.463516 11 C 2.835444 3.119659 6.349562 2.386461 3.818171 12 C 3.568461 2.873865 6.370758 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416387 2.827550 14 C 3.954424 4.152848 6.369617 2.809250 5.007367 15 C 1.745486 4.159755 7.817684 2.984174 4.305180 16 C 5.219141 1.352134 3.584909 3.725481 3.279755 17 C 6.216646 3.612306 3.610541 2.754134 3.638403 18 C 2.535674 6.253779 9.939945 4.325981 5.685706 19 C 6.529119 2.337405 2.342309 4.862134 4.316473 20 C 7.368813 4.107621 2.351941 4.143652 4.597848 21 C 5.815150 3.378815 5.778012 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050719 5.824235 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633958 11.094539 5.128277 6.686208 25 C 7.007687 4.991180 6.177027 4.081134 2.086263 26 C 4.701166 8.725064 12.399302 6.498724 7.830319 27 C 4.971841 8.047460 11.021925 4.846473 6.772042 28 C 6.076209 9.999013 13.500720 7.426571 8.871986 29 C 6.289650 9.411733 12.242453 6.027491 7.950410 30 C 6.757453 10.306448 13.428881 7.223429 8.924598 31 C 8.191467 11.705091 14.694255 8.461683 10.185158 32 H 2.791064 2.394227 6.061518 3.303417 4.044068 33 H 3.270014 3.867563 7.411386 2.534282 2.078944 34 H 3.209295 2.280918 6.431648 3.349234 2.061067 35 H 4.397427 4.980279 6.914919 2.501700 5.187880 36 H 4.821208 3.973565 5.437011 3.109102 5.134317 37 H 3.894846 4.690126 7.066009 3.832071 5.915815 38 H 5.159967 4.537405 6.326983 0.973331 2.547001 39 H 6.416327 4.488972 4.495267 2.346422 3.915085 40 H 6.945647 2.580628 2.607603 5.831930 4.984152 41 H 8.321795 5.190506 2.589462 4.773545 5.430034 42 H 5.669835 2.958603 5.834443 4.872424 2.128915 43 H 2.452484 6.809001 11.083062 6.082804 6.621435 44 H 7.964813 5.990637 6.595622 4.684768 3.126946 45 H 4.427669 8.699772 12.636814 6.990887 8.063950 46 H 4.900803 7.421522 10.094471 3.914664 6.097401 47 H 6.778661 10.862122 14.497746 8.467729 9.786841 48 H 7.115446 9.888873 12.361819 6.193091 8.263577 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042064 2.254249 0.000000 9 N 7.613452 10.939131 13.027031 0.000000 10 C 3.209965 2.970123 4.411981 10.365811 0.000000 11 C 2.487135 4.469429 5.834292 10.043273 1.555769 12 C 3.581002 2.426866 3.601456 10.440338 1.547696 13 C 4.646235 3.295226 4.151503 11.791660 1.531796 14 C 2.990743 5.401147 6.896868 10.057727 2.546042 15 C 1.295568 4.944877 6.472713 8.867892 2.533827 16 C 5.512205 4.080331 4.239028 12.903991 2.561977 17 C 5.450278 3.625339 4.532016 12.157360 2.550762 18 C 1.380407 6.091754 7.842413 6.862885 4.402047 19 C 6.838115 4.971755 4.699924 14.195378 3.854831 20 C 6.787462 4.593970 4.967211 13.508899 3.841881 21 C 6.092451 2.198801 1.321991 12.494307 3.526307 22 C 2.315317 6.488872 7.938757 7.763516 4.758429 23 C 7.360700 5.161068 5.025301 14.443272 4.321192 24 C 2.459639 6.863798 8.777018 5.388013 5.521764 25 C 6.526656 1.322102 1.355286 12.089959 4.072601 26 C 3.738955 8.063243 9.888748 4.831451 6.811534 27 C 2.839504 6.681138 8.776570 4.833391 5.579588 28 C 4.876652 8.952088 10.866422 3.508777 7.915591 29 C 4.223783 7.725807 9.861724 3.509797 6.879833 30 C 5.069494 8.800612 10.853504 2.596070 7.944413 31 C 6.473673 9.958415 12.036894 1.157859 9.274105 32 H 3.328334 4.935347 5.914340 10.939698 2.141181 33 H 3.021857 2.719779 4.205538 9.465231 2.158578 34 H 3.983151 3.302077 3.914871 11.045180 2.200462 35 H 2.745703 5.332782 7.092709 9.261808 2.808157 36 H 4.029911 5.488412 6.788944 11.017038 2.767012 37 H 3.216620 6.408053 7.849733 10.085616 3.494075 38 H 3.793323 2.056060 4.155115 9.725330 1.936519 39 H 5.212224 3.584642 4.916234 11.443646 2.722620 40 H 7.580828 5.773854 5.178959 15.045207 4.715652 41 H 7.524697 5.210717 5.614635 13.910556 4.717539 42 H 6.390482 3.226154 2.154151 13.049826 3.916042 43 H 3.357917 7.318868 8.665004 7.727046 5.768933 44 H 7.261538 2.101834 2.150317 12.339735 4.910939 45 H 4.091773 8.458367 10.125592 5.636077 7.098643 46 H 2.465306 5.913300 8.071620 5.653778 4.793317 47 H 5.842042 9.910675 11.762640 3.486958 8.898056 48 H 4.859226 7.871174 10.070633 3.488245 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662698 1.395439 3.581502 4.887163 18 C 3.670317 4.413629 5.877775 4.268773 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719823 4.818158 2.436562 4.643409 6.142647 21 C 4.797956 2.528503 3.431326 6.004331 5.389246 22 C 3.914220 4.497982 6.158667 4.777194 2.434920 23 C 5.055961 5.075969 2.789396 5.168417 6.510607 24 C 4.938172 5.557740 7.015991 5.309534 3.584436 25 C 5.598195 3.472856 4.011135 6.515062 6.178057 26 C 6.158352 6.705444 8.313995 6.566664 4.720268 27 C 5.220259 5.804074 7.018263 5.359177 4.124491 28 C 7.352377 7.842385 9.418102 7.639653 5.970768 29 C 6.583366 7.084643 8.291876 6.625570 5.510187 30 C 7.534128 8.006994 9.407912 7.664509 6.299917 31 C 8.917968 9.344191 10.716217 8.976321 7.720203 32 H 1.095213 2.810894 2.639341 2.160474 2.117562 33 H 2.858853 1.092818 3.454752 4.184318 2.638497 34 H 2.721002 1.089966 2.898345 4.204258 3.024628 35 H 2.159029 4.166127 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697372 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761483 3.748617 39 H 3.728866 3.918107 2.132587 3.568126 4.905856 40 H 5.161323 5.044254 3.425975 5.658816 6.477104 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941252 2.861602 3.750794 6.231774 5.522235 43 H 4.949314 5.355862 7.154968 5.826325 3.494613 44 H 6.457979 4.455881 4.798659 7.242044 7.036864 45 H 6.334400 6.879519 8.581728 6.861479 4.839888 46 H 4.573002 5.191767 6.164976 4.615500 3.722028 47 H 8.290737 8.752504 10.406919 8.609146 6.866848 48 H 7.054395 7.520005 8.542398 6.965626 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398093 4.190180 6.857563 4.126804 4.810241 22 C 6.645749 7.245282 1.368252 8.000831 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744993 1.475048 9.253361 9.116280 25 C 4.530512 4.160754 7.376254 5.128549 4.793545 26 C 9.120736 9.105977 2.508359 10.482699 10.472964 27 C 8.091305 7.513277 2.483405 9.388924 8.886505 28 C 10.315654 10.099418 3.779041 11.669332 11.478149 29 C 9.414266 8.684323 3.762843 10.693712 10.045166 30 C 10.446901 9.911029 4.266838 11.764978 11.284586 31 C 11.800689 11.136586 5.705033 13.103471 12.499012 32 H 2.764788 3.838772 4.315548 3.982448 4.802749 33 H 4.122619 4.471435 3.646382 5.449181 5.723258 34 H 2.942625 4.212124 4.664329 4.231382 5.212361 35 H 4.562687 3.779970 4.065109 5.580958 4.942166 36 H 3.396573 2.952241 5.333824 4.171889 3.800953 37 H 4.583018 4.585397 4.292717 5.540186 5.537589 38 H 3.965330 2.860465 4.912201 5.016831 4.174283 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153704 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330054 4.696271 7.080696 3.993439 5.207705 43 H 7.560503 8.280087 2.212982 8.906814 9.541347 44 H 5.404991 4.680726 8.118805 5.875277 5.197057 45 H 9.245218 9.498284 2.735606 10.610024 10.839687 46 H 7.320709 6.546651 2.670843 8.573784 7.909267 47 H 11.252718 11.133495 4.656008 12.615134 12.510772 48 H 9.752984 8.767694 4.633069 10.977091 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758936 8.821418 0.000000 24 C 7.918216 2.537394 9.766433 0.000000 25 C 2.090235 7.695720 5.221097 8.150180 0.000000 26 C 9.003316 3.025035 11.070236 1.401045 9.316696 27 C 8.078600 3.766077 9.710873 1.400617 7.961536 28 C 10.076461 4.406671 12.172456 2.421670 10.187047 29 C 9.257055 4.947786 10.945539 2.421382 8.959827 30 C 10.190544 5.204647 12.115773 2.791944 10.024400 31 C 11.451325 6.618716 13.392890 4.230155 11.141234 32 H 4.771634 4.231915 4.832356 5.696926 5.925469 33 H 3.247465 3.810829 6.103122 4.673963 3.887819 34 H 2.644020 4.430029 5.190938 5.953003 4.134143 35 H 6.319816 4.864807 5.706907 4.855063 6.508480 36 H 5.987921 5.799204 4.310923 6.371333 6.459724 37 H 6.876791 4.681364 5.933981 5.332533 7.535319 38 H 3.771934 5.618764 5.064295 5.613399 3.253629 39 H 4.686731 7.215977 3.373129 7.353766 4.248611 40 H 4.576601 8.516310 2.162656 9.981156 5.824606 41 H 5.648949 9.387091 2.140922 9.782584 5.311069 42 H 1.081176 6.848200 4.882651 8.255965 3.151150 43 H 7.545286 1.079838 9.791167 2.941996 8.480732 44 H 3.134362 8.546866 5.754865 8.764129 1.080414 45 H 9.151715 2.730047 11.315508 2.161486 9.687287 46 H 7.431222 4.028053 8.798804 2.145880 7.197873 47 H 10.952592 5.071799 13.167731 3.406368 11.125303 48 H 9.584112 5.889884 11.097355 3.406282 9.060912 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148987 8.075959 7.527903 8.390403 33 H 5.777808 4.945379 6.873885 6.188587 7.049714 34 H 6.985773 6.416506 8.216145 7.736864 8.546332 35 H 6.174901 4.652182 7.114099 5.834921 6.967785 36 H 7.647714 6.341381 8.703469 7.575802 8.671489 37 H 6.463158 5.534436 7.556056 6.774790 7.691220 38 H 6.953294 5.251498 7.813075 6.339525 7.545542 39 H 8.744632 6.942998 9.630139 8.022093 9.308762 40 H 11.152235 10.223576 12.387278 11.555189 12.571278 41 H 11.163648 9.422911 12.095391 10.502766 11.794633 42 H 9.271247 8.578433 10.424421 9.811905 10.669302 43 H 2.918954 4.303493 4.249725 5.302164 5.278861 44 H 9.937135 8.431406 10.706431 9.320301 10.423635 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374522 3.334600 0.000000 34 H 9.924491 2.566973 1.782948 0.000000 35 H 8.216360 3.061722 4.256661 4.694776 0.000000 36 H 9.955447 2.505354 4.743357 4.526530 1.777876 37 H 9.003817 2.489527 4.906076 4.832808 1.774883 38 H 8.724912 4.038434 2.560077 3.504352 3.444079 39 H 10.465607 4.291173 4.512845 4.671386 3.443198 40 H 13.936260 4.519376 6.127594 4.697641 6.468641 41 H 12.945119 5.776035 6.578453 6.220294 5.492453 42 H 11.977008 4.679775 3.639205 2.536351 6.705823 43 H 6.621329 5.168721 4.626640 5.191918 5.927364 44 H 11.451992 6.865451 4.777050 5.185850 7.122939 45 H 4.587883 6.828344 5.987993 6.993128 6.630816 46 H 4.602632 5.585723 4.437715 5.914299 3.810945 47 H 2.673017 8.952840 7.771398 9.058194 8.129113 48 H 2.673021 8.063400 6.671903 8.275763 6.063568 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797245 0.000000 39 H 3.077622 4.621775 2.399861 0.000000 40 H 4.995303 6.212455 5.991675 4.955479 0.000000 41 H 4.453617 6.224430 4.735079 2.503623 4.296627 42 H 6.210641 6.993524 4.582497 5.349880 4.205958 43 H 6.844186 5.659178 6.596732 8.270929 9.355825 44 H 7.145233 8.296224 3.771419 4.611078 6.599762 45 H 7.949056 6.662862 7.476475 9.249030 11.191680 46 H 5.522641 4.943101 4.327238 5.919787 9.460113 47 H 9.684769 8.462156 8.848593 10.690273 13.295986 48 H 7.829877 7.198162 6.429653 8.000166 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429069 7.498162 0.000000 44 H 5.515665 4.167305 9.335148 0.000000 45 H 11.601649 9.297537 2.271406 10.387019 0.000000 46 H 8.400221 7.998524 4.771083 7.636459 4.294261 47 H 13.148881 11.253777 4.707467 11.655007 2.462723 48 H 10.447387 10.229911 6.321830 9.306484 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468193928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1304 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000003151 -0.000001738 2 9 0.000000215 -0.000002440 -0.000000529 3 9 -0.000000147 0.000001220 -0.000000335 4 8 -0.000000156 0.000001308 0.000000525 5 7 -0.000000036 -0.000001396 0.000002926 6 7 -0.000000051 -0.000000325 -0.000001291 7 7 -0.000000306 0.000000362 0.000003715 8 7 0.000000010 -0.000001205 0.000004811 9 7 -0.000000256 0.000002745 0.000000112 10 6 0.000000054 -0.000000044 0.000000188 11 6 0.000000187 -0.000000574 -0.000001618 12 6 0.000000105 -0.000001369 0.000001338 13 6 -0.000000134 0.000000301 0.000000006 14 6 0.000000019 0.000001119 -0.000002749 15 6 0.000000372 -0.000000933 -0.000001817 16 6 0.000000205 -0.000000831 -0.000000391 17 6 -0.000000260 0.000001899 0.000000082 18 6 0.000000191 -0.000001200 -0.000001353 19 6 -0.000000065 -0.000000634 -0.000000598 20 6 -0.000000174 0.000002265 0.000000073 21 6 -0.000000036 -0.000001959 0.000003392 22 6 0.000000332 -0.000002684 -0.000001490 23 6 0.000000041 0.000000956 -0.000000024 24 6 0.000000087 -0.000000254 -0.000001018 25 6 -0.000000456 0.000000209 0.000004570 26 6 0.000000248 -0.000001128 -0.000001197 27 6 -0.000000112 0.000001373 -0.000000598 28 6 0.000000156 -0.000000294 -0.000001118 29 6 -0.000000205 0.000002090 -0.000000145 30 6 -0.000000089 0.000001205 -0.000000305 31 6 -0.000000227 0.000002086 -0.000000130 32 1 0.000000246 -0.000001436 -0.000002174 33 1 -0.000000030 -0.000001354 0.000001565 34 1 0.000000185 -0.000002565 0.000000791 35 1 0.000000007 0.000002002 -0.000002441 36 1 0.000000073 0.000001504 -0.000002871 37 1 0.000000205 0.000000695 -0.000004075 38 1 -0.000000203 0.000001597 0.000001726 39 1 -0.000000297 0.000002864 0.000000461 40 1 0.000000233 -0.000001620 -0.000000654 41 1 -0.000000326 0.000003442 0.000000299 42 1 0.000000086 -0.000003141 0.000002942 43 1 0.000000493 -0.000003649 -0.000001658 44 1 -0.000000491 0.000001046 0.000005786 45 1 0.000000312 -0.000002421 -0.000001749 46 1 -0.000000152 0.000001935 -0.000000299 47 1 0.000000171 -0.000000981 -0.000001160 48 1 -0.000000342 0.000003364 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005786 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 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 79 DE= -1.96D-11 DEPred=-4.53D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00266 0.00360 0.00498 0.00567 Eigenvalues --- 0.00913 0.00985 0.01273 0.01446 0.01513 Eigenvalues --- 0.01664 0.01855 0.01954 0.02088 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02189 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02255 Eigenvalues --- 0.02272 0.02275 0.02283 0.02339 0.02496 Eigenvalues --- 0.02507 0.02669 0.02793 0.02888 0.04043 Eigenvalues --- 0.04881 0.05159 0.05242 0.05571 0.05644 Eigenvalues --- 0.05655 0.05735 0.06017 0.06672 0.07036 Eigenvalues --- 0.07702 0.08296 0.08384 0.09260 0.12564 Eigenvalues --- 0.14442 0.14896 0.15770 0.15952 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16017 0.16079 0.16197 0.16273 0.17118 Eigenvalues --- 0.17700 0.19628 0.20593 0.21359 0.22058 Eigenvalues --- 0.22469 0.22752 0.23404 0.23958 0.24046 Eigenvalues --- 0.24376 0.24513 0.24911 0.24973 0.25054 Eigenvalues --- 0.25343 0.25611 0.25977 0.26915 0.27696 Eigenvalues --- 0.28265 0.29097 0.29546 0.30673 0.31583 Eigenvalues --- 0.32621 0.33109 0.33983 0.34165 0.34472 Eigenvalues --- 0.34564 0.34576 0.34679 0.34966 0.35217 Eigenvalues --- 0.35456 0.35475 0.35502 0.35550 0.35632 Eigenvalues --- 0.35684 0.35727 0.35921 0.36091 0.36297 Eigenvalues --- 0.37120 0.39887 0.40724 0.42449 0.42507 Eigenvalues --- 0.42997 0.43248 0.44553 0.46004 0.46331 Eigenvalues --- 0.46719 0.46824 0.47381 0.47530 0.47635 Eigenvalues --- 0.48041 0.48846 0.49841 0.50636 0.52601 Eigenvalues --- 0.53095 0.53279 0.54744 0.56906 0.60937 Eigenvalues --- 0.63998 0.65763 1.29382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.61256438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54546 0.45454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 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1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 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0.00000 -0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00631 -0.00000 -0.00000 0.00000 0.00000 0.00632 D2 -3.13607 -0.00000 -0.00000 0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 -0.00001 -0.00000 -0.00001 3.12610 D5 -2.89204 -0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81316 0.00000 0.00000 -0.00000 0.00000 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D61 1.05630 -0.00000 -0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 -0.00000 -0.00000 -1.03710 D63 1.86227 0.00000 -0.00000 -0.00000 -0.00000 1.86227 D64 -1.28020 0.00000 -0.00000 -0.00000 -0.00000 -1.28020 D65 -2.25862 -0.00000 -0.00000 -0.00000 -0.00001 -2.25863 D66 0.88209 -0.00000 -0.00000 -0.00000 -0.00001 0.88208 D67 -0.17267 -0.00000 -0.00000 -0.00000 -0.00000 -0.17268 D68 2.96804 -0.00000 -0.00000 -0.00000 -0.00001 2.96803 D69 0.00817 -0.00000 -0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 -0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 -0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 0.00000 -0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D86 -3.12600 0.00000 0.00001 -0.00000 0.00001 -3.12599 D87 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D89 -2.95435 0.00000 0.00006 -0.00000 0.00006 -2.95429 D90 0.18742 0.00000 0.00006 -0.00000 0.00006 0.18748 D91 0.19612 0.00000 0.00006 -0.00000 0.00006 0.19618 D92 -2.94530 0.00000 0.00006 0.00000 0.00006 -2.94524 D93 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00001 0.00000 0.00001 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00001 0.00000 0.00001 -3.11943 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00001 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14030 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 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=-2.267922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560149 2.612005 2 9 0 -3.552211 -0.911023 1.745666 3 9 0 -6.943075 -0.983047 -1.477800 4 8 0 -0.785010 0.298127 -1.230234 5 7 0 -2.192981 2.003647 0.779008 6 7 0 1.566530 -1.041452 0.239810 7 7 0 -1.985872 2.739943 -0.332051 8 7 0 -3.815938 3.469116 0.763759 9 7 0 8.688773 0.796595 -1.724854 10 6 0 -1.505401 -0.183545 -0.122292 11 6 0 -0.868997 -1.543430 0.285289 12 6 0 -1.379011 0.831676 1.039049 13 6 0 -2.976901 -0.398787 -0.489386 14 6 0 -0.780945 -2.493041 -0.912050 15 6 0 0.495678 -1.356663 0.897393 16 6 0 -3.934028 -0.757209 0.457712 17 6 0 -3.423581 -0.245663 -1.802504 18 6 0 2.664845 -0.936504 1.069396 19 6 0 -5.270649 -0.959321 0.161968 20 6 0 -4.756601 -0.439924 -2.153060 21 6 0 -3.293472 2.441140 1.410253 22 6 0 2.410088 -1.179616 2.391557 23 6 0 -5.655598 -0.793382 -1.159916 24 6 0 3.969120 -0.574429 0.483278 25 6 0 -2.982707 3.607689 -0.296110 26 6 0 5.153933 -0.668092 1.225149 27 6 0 4.027188 -0.127026 -0.842688 28 6 0 6.370079 -0.314346 0.662820 29 6 0 5.239203 0.227701 -1.415818 30 6 0 6.414213 0.136010 -0.662037 31 6 0 7.674193 0.501965 -1.251085 32 1 0 -1.523723 -1.975472 1.049595 33 1 0 -0.333117 1.138594 1.117531 34 1 0 -1.706387 0.406863 1.987935 35 1 0 -0.117203 -2.072676 -1.668198 36 1 0 -1.769031 -2.648668 -1.351119 37 1 0 -0.384586 -3.459322 -0.593057 38 1 0 -1.019291 1.235601 -1.346967 39 1 0 -2.698137 0.024332 -2.560904 40 1 0 -5.980149 -1.232951 0.932577 41 1 0 -5.100874 -0.322036 -3.173287 42 1 0 -3.660534 1.989049 2.321198 43 1 0 3.088550 -1.148529 3.231064 44 1 0 -3.105051 4.364406 -1.057493 45 1 0 5.132291 -1.031851 2.246745 46 1 0 3.108888 -0.059862 -1.414095 47 1 0 7.285560 -0.389904 1.238604 48 1 0 5.282071 0.576280 -2.441578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972948 3.358159 6.047885 2.988014 0.000000 6 N 2.561387 5.337239 8.681415 3.079812 4.867985 7 N 5.886528 4.483289 6.304543 2.865531 1.348880 8 N 7.040638 4.496589 5.884329 4.818476 2.186739 9 N 9.346852 12.837529 15.734765 9.499773 11.231156 10 C 3.803263 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818172 12 C 3.568458 2.873866 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152848 6.369615 2.809248 5.007366 15 C 1.745486 4.159755 7.817683 2.984173 4.305181 16 C 5.219140 1.352134 3.584909 3.725481 3.279756 17 C 6.216645 3.612307 3.610541 2.754134 3.638403 18 C 2.535674 6.253781 9.939945 4.325981 5.685709 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368813 4.107621 2.351941 4.143653 4.597848 21 C 5.815147 3.378823 5.778019 4.225761 1.341996 22 C 1.715946 6.003192 10.123843 5.050717 5.824235 23 C 7.474331 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633959 11.094539 5.128278 6.686211 25 C 7.007684 4.991186 6.177035 4.081135 2.086264 26 C 4.701166 8.725072 12.399303 6.498733 7.830349 27 C 4.971839 8.047454 11.021924 4.846463 6.772013 28 C 6.076209 9.999021 13.500722 7.426579 8.872011 29 C 6.289648 9.411728 12.242453 6.027483 7.950384 30 C 6.757452 10.306449 13.428882 7.223430 8.924598 31 C 8.191465 11.705092 14.694256 8.461684 10.185157 32 H 2.791065 2.394228 6.061518 3.303417 4.044070 33 H 3.270009 3.867563 7.411386 2.534283 2.078944 34 H 3.209295 2.280917 6.431646 3.349234 2.061067 35 H 4.397429 4.980279 6.914916 2.501697 5.187878 36 H 4.821210 3.973565 5.437009 3.109101 5.134317 37 H 3.894851 4.690127 7.066009 3.832069 5.915816 38 H 5.159963 4.537406 6.326984 0.973331 2.547000 39 H 6.416326 4.488972 4.495267 2.346423 3.915084 40 H 6.945646 2.580627 2.607603 5.831931 4.984154 41 H 8.321794 5.190506 2.589462 4.773545 5.430034 42 H 5.669833 2.958613 5.834451 4.872425 2.128915 43 H 2.452486 6.809002 11.083062 6.082800 6.621431 44 H 7.964810 5.990643 6.595630 4.684769 3.126946 45 H 4.427670 8.699785 12.636815 6.990900 8.064001 46 H 4.900800 7.421509 10.094468 3.914640 6.097342 47 H 6.778662 10.862134 14.497749 8.467742 9.786881 48 H 7.115443 9.888863 12.361819 6.193077 8.263531 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939129 13.027025 0.000000 10 C 3.209966 2.970124 4.411984 10.365812 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581006 2.426866 3.601457 10.440338 1.547696 13 C 4.646236 3.295227 4.151510 11.791661 1.531796 14 C 2.990740 5.401145 6.896872 10.057729 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512206 4.080333 4.239037 12.903992 2.561977 17 C 5.450279 3.625340 4.532024 12.157362 2.550762 18 C 1.380407 6.091756 7.842414 6.862884 4.402047 19 C 6.838115 4.971758 4.699935 14.195379 3.854831 20 C 6.787462 4.593971 4.967220 13.508901 3.841881 21 C 6.092455 2.198801 1.321991 12.494303 3.526310 22 C 2.315317 6.488871 7.938755 7.763513 4.758429 23 C 7.360700 5.161070 5.025313 14.443273 4.321192 24 C 2.459639 6.863800 8.777019 5.388012 5.521765 25 C 6.526659 1.322102 1.355286 12.089954 4.072603 26 C 3.738950 8.063274 9.888780 4.831451 6.811542 27 C 2.839510 6.681104 8.776534 4.833390 5.579579 28 C 4.876649 8.952115 10.866450 3.508777 7.915598 29 C 4.223788 7.725777 9.861690 3.509797 6.879827 30 C 5.069494 8.800612 10.853501 2.596070 7.944414 31 C 6.473673 9.958414 12.036889 1.157859 9.274105 32 H 3.328334 4.935349 5.914346 10.939698 2.141181 33 H 3.021863 2.719780 4.205536 9.465232 2.158579 34 H 3.983157 3.302077 3.914871 11.045182 2.200462 35 H 2.745701 5.332778 7.092709 9.261811 2.808155 36 H 4.029909 5.488411 6.788949 11.017040 2.767011 37 H 3.216616 6.408052 7.849738 10.085616 3.494075 38 H 3.793324 2.056059 4.155116 9.725330 1.936520 39 H 5.212224 3.584642 4.916239 11.443648 2.722620 40 H 7.580828 5.773857 5.178972 15.045207 4.715652 41 H 7.524697 5.210717 5.614644 13.910559 4.717539 42 H 6.390486 3.226154 2.154151 13.049823 3.916045 43 H 3.357917 7.318863 8.664998 7.727039 5.768931 44 H 7.261541 2.101835 2.150317 12.339730 4.910941 45 H 4.091764 8.458420 10.125649 5.636078 7.098656 46 H 2.465317 5.913232 8.071553 5.653778 4.793299 47 H 5.842038 9.910719 11.762686 3.486958 8.898068 48 H 4.859233 7.871120 10.070574 3.488244 7.212919 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662698 1.395439 3.581500 4.887163 18 C 3.670316 4.413633 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719823 4.818158 2.436562 4.643408 6.142646 21 C 4.797960 2.528503 3.431331 6.004334 5.389248 22 C 3.914220 4.497982 6.158666 4.777195 2.434920 23 C 5.055960 5.075969 2.789396 5.168416 6.510607 24 C 4.938172 5.557744 7.015991 5.309532 3.584436 25 C 5.598197 3.472857 4.011139 6.515063 6.178058 26 C 6.158347 6.705467 8.314001 6.566645 4.720264 27 C 5.220264 5.804053 7.018258 5.359196 4.124494 28 C 7.352374 7.842405 9.418108 7.639638 5.970766 29 C 6.583371 7.084625 8.291872 6.625587 5.510189 30 C 7.534128 8.006995 9.407913 7.664509 6.299916 31 C 8.917969 9.344191 10.716218 8.976322 7.720203 32 H 1.095212 2.810895 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721004 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690522 3.761481 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905855 40 H 5.161323 5.044254 3.425975 5.658816 6.477104 41 H 5.600208 5.738213 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750800 6.231778 5.522238 43 H 4.949314 5.355860 7.154967 5.826327 3.494614 44 H 6.457982 4.455882 4.798664 7.242044 7.036865 45 H 6.334389 6.879558 8.581736 6.861445 4.839880 46 H 4.573013 5.191724 6.164964 4.615540 3.722034 47 H 8.290732 8.752535 10.406927 8.609123 6.866844 48 H 7.054404 7.519974 8.542390 6.965655 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190185 6.857566 4.126812 4.810247 22 C 6.645749 7.245282 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744993 1.475048 9.253362 9.116281 25 C 4.530518 4.160759 7.376255 5.128556 4.793551 26 C 9.120742 9.105980 2.508358 10.482704 10.472967 27 C 8.091300 7.513274 2.483405 9.388920 8.886503 28 C 10.315659 10.099422 3.779040 11.669336 11.478151 29 C 9.414262 8.684321 3.762842 10.693709 10.045165 30 C 10.446902 9.911030 4.266838 11.764979 11.284588 31 C 11.800690 11.136588 5.705032 13.103473 12.499013 32 H 2.764789 3.838772 4.315548 3.982448 4.802749 33 H 4.122619 4.471436 3.646385 5.449181 5.723259 34 H 2.942623 4.212122 4.664334 4.231380 5.212359 35 H 4.562686 3.779967 4.065108 5.580956 4.942164 36 H 3.396572 2.952240 5.333822 4.171888 3.800951 37 H 4.583019 4.585396 4.292714 5.540187 5.537588 38 H 3.965331 2.860466 4.912201 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330062 4.696276 7.080699 3.993449 5.207711 43 H 7.560503 8.280086 2.212981 8.906815 9.541346 44 H 5.404997 4.680731 8.118806 5.875285 5.197064 45 H 9.245226 9.498288 2.735605 10.610029 10.839689 46 H 7.320698 6.546643 2.670843 8.573776 7.909262 47 H 11.252727 11.133501 4.656008 12.615140 12.510776 48 H 9.752977 8.767690 4.633069 10.977086 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758943 8.821418 0.000000 24 C 7.918218 2.537393 9.766433 0.000000 25 C 2.090236 7.695718 5.221104 8.150181 0.000000 26 C 9.003346 3.025038 11.070239 1.401045 9.316729 27 C 8.078569 3.766072 9.710871 1.400617 7.961499 28 C 10.076487 4.406672 12.172459 2.421670 10.187076 29 C 9.257026 4.947781 10.945537 2.421382 8.959792 30 C 10.190542 5.204645 12.115774 2.791943 10.024398 31 C 11.451322 6.618713 13.392892 4.230154 11.141230 32 H 4.771640 4.231916 4.832356 5.696926 5.925473 33 H 3.247463 3.810828 6.103122 4.673967 3.887819 34 H 2.644020 4.430032 5.190936 5.953008 4.134143 35 H 6.319817 4.864808 5.706905 4.855062 6.508478 36 H 5.987925 5.799204 4.310922 6.371331 6.459726 37 H 6.876795 4.681365 5.933980 5.332529 7.535320 38 H 3.771934 5.618761 5.064296 5.613400 3.253629 39 H 4.686734 7.215976 3.373129 7.353766 4.248614 40 H 4.576610 8.516310 2.162656 9.981156 5.824614 41 H 5.648954 9.387090 2.140922 9.782584 5.311074 42 H 1.081176 6.848200 4.882659 8.255968 3.151150 43 H 7.545282 1.079838 9.791167 2.941993 8.480726 44 H 3.134362 8.546864 5.754873 8.764130 1.080414 45 H 9.151769 2.730055 11.315510 2.161485 9.687344 46 H 7.431162 4.028047 8.798799 2.145881 7.197802 47 H 10.952634 5.071802 13.167736 3.406368 11.125350 48 H 9.584062 5.889877 11.097352 3.406282 9.060852 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777838 4.945352 6.873910 6.188565 7.049716 34 H 6.985797 6.416490 8.216166 7.736850 8.546335 35 H 6.174883 4.652204 7.114085 5.834939 6.967786 36 H 7.647697 6.341399 8.703455 7.575819 8.671490 37 H 6.463129 5.534462 7.556031 6.774812 7.691218 38 H 6.953311 5.251477 7.813090 6.339508 7.545543 39 H 8.744635 6.942995 9.630142 8.022091 9.308763 40 H 11.152239 10.223572 12.387281 11.555186 12.571278 41 H 11.163649 9.422910 12.095393 10.502766 11.794634 42 H 9.271276 8.578405 10.424445 9.811879 10.669300 43 H 2.918959 4.303483 4.249727 5.302153 5.278855 44 H 9.937168 8.431367 10.706460 9.320264 10.423632 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374523 3.334601 0.000000 34 H 9.924493 2.566976 1.782948 0.000000 35 H 8.216362 3.061722 4.256661 4.694776 0.000000 36 H 9.955449 2.505354 4.743357 4.526530 1.777876 37 H 9.003817 2.489528 4.906077 4.832810 1.774883 38 H 8.724911 4.038434 2.560078 3.504352 3.444075 39 H 10.465609 4.291173 4.512846 4.671385 3.443194 40 H 13.936260 4.519376 6.127594 4.697639 6.468640 41 H 12.945121 5.776035 6.578454 6.220293 5.492450 42 H 11.977006 4.679782 3.639203 2.536350 6.705825 43 H 6.621323 5.168724 4.626635 5.191919 5.927366 44 H 11.451988 6.865455 4.777051 5.185850 7.122937 45 H 4.587883 6.828332 5.988042 6.993168 6.630783 46 H 4.602633 5.585733 4.437660 5.914264 3.810991 47 H 2.673017 8.952833 7.771435 9.058225 8.129091 48 H 2.673021 8.063409 6.671866 8.275738 6.063600 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621772 2.399862 0.000000 40 H 4.995301 6.212455 5.991676 4.955479 0.000000 41 H 4.453615 6.224429 4.735081 2.503623 4.296627 42 H 6.210646 6.993530 4.582498 5.349883 4.205968 43 H 6.844188 5.659182 6.596727 8.270927 9.355825 44 H 7.145235 8.296225 3.771420 4.611082 6.599771 45 H 7.949024 6.662810 7.476502 9.249033 11.191685 46 H 5.522678 4.943156 4.327193 5.919780 9.460106 47 H 9.684746 8.462119 8.848616 10.690279 13.295992 48 H 7.829906 7.198202 6.429623 8.000162 11.895202 41 42 43 44 45 41 H 0.000000 42 H 6.132296 0.000000 43 H 10.429068 7.498159 0.000000 44 H 5.515671 4.167306 9.335141 0.000000 45 H 11.601649 9.297589 2.271426 10.387078 0.000000 46 H 8.400219 7.998471 4.771070 7.636384 4.294261 47 H 13.148883 11.253818 4.707473 11.655056 2.462724 48 H 10.447388 10.229866 6.321817 9.306418 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465937664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3342. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000346 -0.000003132 -0.000001752 2 9 0.000000263 -0.000002407 -0.000000560 3 9 -0.000000106 0.000001238 -0.000000301 4 8 -0.000000205 0.000001436 0.000000572 5 7 -0.000000102 -0.000000968 0.000002667 6 7 0.000000146 -0.000000167 -0.000001255 7 7 -0.000000336 0.000000213 0.000003752 8 7 -0.000000401 -0.000001195 0.000004847 9 7 -0.000000274 0.000002730 0.000000113 10 6 -0.000000004 0.000000022 0.000000074 11 6 0.000000121 -0.000000464 -0.000001692 12 6 -0.000000021 -0.000001350 0.000001279 13 6 -0.000000002 0.000000344 -0.000000085 14 6 0.000000089 0.000001031 -0.000002838 15 6 0.000000347 -0.000001078 -0.000001680 16 6 0.000000113 -0.000000890 -0.000000326 17 6 -0.000000217 0.000001915 0.000000177 18 6 0.000000132 -0.000001104 -0.000001471 19 6 0.000000007 -0.000000630 -0.000000514 20 6 -0.000000233 0.000002225 0.000000148 21 6 0.000000100 -0.000002172 0.000003538 22 6 0.000000416 -0.000002752 -0.000001582 23 6 0.000000005 0.000000966 -0.000000214 24 6 0.000000173 -0.000000275 -0.000000977 25 6 -0.000000001 0.000000018 0.000004664 26 6 -0.000000039 -0.000001130 -0.000001281 27 6 -0.000000204 0.000001227 -0.000000315 28 6 0.000000054 -0.000000387 -0.000000714 29 6 -0.000000349 0.000002082 -0.000000340 30 6 -0.000000101 0.000001277 -0.000000460 31 6 0.000000057 0.000002158 -0.000000245 32 1 0.000000250 -0.000001434 -0.000002103 33 1 0.000000024 -0.000001404 0.000001536 34 1 0.000000191 -0.000002592 0.000000830 35 1 -0.000000037 0.000001992 -0.000002376 36 1 0.000000051 0.000001493 -0.000002885 37 1 0.000000194 0.000000682 -0.000004041 38 1 -0.000000216 0.000001518 0.000001744 39 1 -0.000000301 0.000002871 0.000000464 40 1 0.000000208 -0.000001616 -0.000000691 41 1 -0.000000326 0.000003442 0.000000311 42 1 0.000000075 -0.000003101 0.000002949 43 1 0.000000433 -0.000003701 -0.000001648 44 1 -0.000000502 0.000001071 0.000005752 45 1 0.000000345 -0.000002297 -0.000001762 46 1 -0.000000110 0.000001888 -0.000000326 47 1 0.000000236 -0.000000912 -0.000001145 48 1 -0.000000288 0.000003317 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005752 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000064 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 80 DE= -1.41D-11 DEPred=-2.27D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00070 0.00281 0.00387 0.00515 0.00570 Eigenvalues --- 0.00909 0.00995 0.01293 0.01452 0.01513 Eigenvalues --- 0.01667 0.01854 0.01956 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02191 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02340 0.02498 Eigenvalues --- 0.02508 0.02670 0.02792 0.02954 0.04042 Eigenvalues --- 0.04887 0.05189 0.05249 0.05618 0.05646 Eigenvalues --- 0.05730 0.05812 0.06126 0.06726 0.07046 Eigenvalues --- 0.07699 0.08308 0.08388 0.09267 0.12572 Eigenvalues --- 0.14515 0.15106 0.15842 0.15965 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16019 0.16084 0.16200 0.16298 0.17128 Eigenvalues --- 0.17705 0.19721 0.20636 0.21571 0.22073 Eigenvalues --- 0.22490 0.22771 0.23413 0.23980 0.24045 Eigenvalues --- 0.24386 0.24520 0.24912 0.24984 0.25066 Eigenvalues --- 0.25349 0.25625 0.25980 0.26930 0.27736 Eigenvalues --- 0.28429 0.29161 0.29547 0.30727 0.31585 Eigenvalues --- 0.32725 0.33293 0.33990 0.34182 0.34487 Eigenvalues --- 0.34565 0.34578 0.34688 0.34968 0.35250 Eigenvalues --- 0.35467 0.35483 0.35508 0.35558 0.35636 Eigenvalues --- 0.35689 0.35729 0.35923 0.36094 0.36334 Eigenvalues --- 0.37140 0.40001 0.40741 0.42448 0.42596 Eigenvalues --- 0.43030 0.43374 0.44635 0.46023 0.46368 Eigenvalues --- 0.46726 0.46864 0.47395 0.47573 0.47635 Eigenvalues --- 0.48041 0.49038 0.49837 0.50656 0.52664 Eigenvalues --- 0.53144 0.53343 0.54765 0.56909 0.61064 Eigenvalues --- 0.64071 0.65939 1.29465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.76090888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39053 0.60947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 -0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A36 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0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.372950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560154 2.612001 2 9 0 -3.552211 -0.911029 1.745662 3 9 0 -6.943074 -0.983041 -1.477805 4 8 0 -0.785010 0.298133 -1.230232 5 7 0 -2.192982 2.003644 0.779017 6 7 0 1.566530 -1.041452 0.239807 7 7 0 -1.985874 2.739945 -0.332039 8 7 0 -3.815940 3.469114 0.763776 9 7 0 8.688775 0.796589 -1.724857 10 6 0 -1.505401 -0.183543 -0.122292 11 6 0 -0.868997 -1.543429 0.285284 12 6 0 -1.379011 0.831673 1.039054 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780944 -2.493036 -0.912058 15 6 0 0.495678 -1.356665 0.897389 16 6 0 -3.934028 -0.757211 0.457709 17 6 0 -3.423581 -0.245655 -1.802505 18 6 0 2.664845 -0.936505 1.069394 19 6 0 -5.270649 -0.959322 0.161964 20 6 0 -4.756600 -0.439915 -2.153061 21 6 0 -3.293473 2.441135 1.410265 22 6 0 2.410087 -1.179620 2.391554 23 6 0 -5.655597 -0.793377 -1.159920 24 6 0 3.969120 -0.574430 0.483277 25 6 0 -2.982709 3.607690 -0.296094 26 6 0 5.153928 -0.668054 1.225161 27 6 0 4.027195 -0.127066 -0.842702 28 6 0 6.370075 -0.314309 0.662831 29 6 0 5.239210 0.227658 -1.415833 30 6 0 6.414214 0.136006 -0.662039 31 6 0 7.674194 0.501960 -1.251088 32 1 0 -1.523723 -1.975475 1.049588 33 1 0 -0.333118 1.138591 1.117536 34 1 0 -1.706387 0.406855 1.987937 35 1 0 -0.117202 -2.072668 -1.668205 36 1 0 -1.769030 -2.648662 -1.351129 37 1 0 -0.384585 -3.459318 -0.593069 38 1 0 -1.019292 1.235608 -1.346962 39 1 0 -2.698136 0.024342 -2.560904 40 1 0 -5.980149 -1.232955 0.932571 41 1 0 -5.100873 -0.322023 -3.173288 42 1 0 -3.660535 1.989040 2.321208 43 1 0 3.088548 -1.148537 3.231062 44 1 0 -3.105054 4.364411 -1.057474 45 1 0 5.132283 -1.031778 2.246769 46 1 0 3.108899 -0.059933 -1.414120 47 1 0 7.285551 -0.389836 1.238627 48 1 0 5.282082 0.576205 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972945 3.358158 6.047885 2.988015 0.000000 6 N 2.561387 5.337239 8.681416 3.079813 4.867987 7 N 5.886525 4.483288 6.304542 2.865532 1.348880 8 N 7.040635 4.496588 5.884329 4.818477 2.186739 9 N 9.346853 12.837531 15.734765 9.499774 11.231162 10 C 3.803261 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818172 12 C 3.568456 2.873866 6.370758 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152848 6.369616 2.809248 5.007367 15 C 1.745486 4.159755 7.817684 2.984173 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638403 18 C 2.535675 6.253781 9.939945 4.325981 5.685708 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597848 21 C 5.815144 3.378822 5.778020 4.225762 1.341996 22 C 1.715946 6.003192 10.123843 5.050716 5.824233 23 C 7.474330 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633960 11.094539 5.128278 6.686212 25 C 7.007681 4.991185 6.177034 4.081135 2.086264 26 C 4.701166 8.725068 12.399303 6.498727 7.830332 27 C 4.971841 8.047460 11.021926 4.846472 6.772038 28 C 6.076209 9.999018 13.500721 7.426575 8.871998 29 C 6.289649 9.411734 12.242454 6.027491 7.950407 30 C 6.757453 10.306451 13.428883 7.223431 8.924603 31 C 8.191467 11.705094 14.694256 8.461685 10.185163 32 H 2.791066 2.394228 6.061518 3.303417 4.044070 33 H 3.270007 3.867564 7.411386 2.534283 2.078944 34 H 3.209292 2.280917 6.431646 3.349234 2.061067 35 H 4.397430 4.980279 6.914917 2.501697 5.187878 36 H 4.821211 3.973565 5.437010 3.109101 5.134317 37 H 3.894852 4.690127 7.066009 3.832069 5.915816 38 H 5.159962 4.537406 6.326983 0.973331 2.547001 39 H 6.416325 4.488972 4.495267 2.346423 3.915084 40 H 6.945646 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430034 42 H 5.669830 2.958613 5.834452 4.872426 2.128915 43 H 2.452485 6.809001 11.083062 6.082799 6.621430 44 H 7.964807 5.990642 6.595629 4.684769 3.126946 45 H 4.427669 8.699777 12.636814 6.990891 8.063969 46 H 4.900802 7.421521 10.094471 3.914658 6.097387 47 H 6.778662 10.862128 14.497747 8.467734 9.786858 48 H 7.115445 9.888872 12.361820 6.193089 8.263568 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939136 13.027032 0.000000 10 C 3.209967 2.970123 4.411984 10.365814 0.000000 11 C 2.487135 4.469429 5.834296 10.043274 1.555769 12 C 3.581007 2.426866 3.601457 10.440342 1.547696 13 C 4.646237 3.295226 4.151510 11.791662 1.531796 14 C 2.990740 5.401145 6.896872 10.057726 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512206 4.080332 4.239037 12.903993 2.561977 17 C 5.450279 3.625339 4.532025 12.157362 2.550762 18 C 1.380407 6.091756 7.842414 6.862884 4.402047 19 C 6.838116 4.971756 4.699935 14.195380 3.854831 20 C 6.787463 4.593970 4.967221 13.508901 3.841881 21 C 6.092456 2.198801 1.321991 12.494310 3.526310 22 C 2.315317 6.488869 7.938753 7.763515 4.758428 23 C 7.360700 5.161068 5.025313 14.443274 4.321192 24 C 2.459639 6.863802 8.777021 5.388013 5.521765 25 C 6.526661 1.322102 1.355286 12.089963 4.072603 26 C 3.738953 8.063256 9.888759 4.831451 6.811537 27 C 2.839506 6.681132 8.776562 4.833391 5.579587 28 C 4.876651 8.952101 10.866433 3.508777 7.915595 29 C 4.223785 7.725803 9.861717 3.509797 6.879834 30 C 5.069494 8.800618 10.853506 2.596070 7.944415 31 C 6.473673 9.958421 12.036896 1.157859 9.274107 32 H 3.328334 4.935348 5.914346 10.939698 2.141181 33 H 3.021864 2.719780 4.205536 9.465237 2.158578 34 H 3.983157 3.302077 3.914870 11.045185 2.200462 35 H 2.745701 5.332778 7.092710 9.261807 2.808155 36 H 4.029909 5.488411 6.788950 11.017037 2.767011 37 H 3.216615 6.408052 7.849738 10.085611 3.494075 38 H 3.793326 2.056059 4.155117 9.725333 1.936520 39 H 5.212224 3.584641 4.916241 11.443648 2.722620 40 H 7.580829 5.773856 5.178971 15.045209 4.715652 41 H 7.524697 5.210717 5.614645 13.910558 4.717539 42 H 6.390487 3.226154 2.154151 13.049829 3.916046 43 H 3.357917 7.318862 8.664996 7.727043 5.768931 44 H 7.261542 2.101835 2.150317 12.339739 4.910941 45 H 4.091770 8.458387 10.125611 5.636078 7.098648 46 H 2.465310 5.913283 8.071603 5.653778 4.793314 47 H 5.842041 9.910693 11.762656 3.486958 8.898061 48 H 4.859229 7.871164 10.070620 3.488245 7.212929 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662698 1.395439 3.581500 4.887163 18 C 3.670317 4.413632 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719823 4.818158 2.436562 4.643408 6.142646 21 C 4.797960 2.528503 3.431331 6.004334 5.389248 22 C 3.914220 4.497980 6.158666 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168416 6.510607 24 C 4.938172 5.557745 7.015992 5.309531 3.584436 25 C 5.598197 3.472857 4.011139 6.515063 6.178058 26 C 6.158350 6.705454 8.313998 6.566656 4.720266 27 C 5.220261 5.804072 7.018263 5.359181 4.124492 28 C 7.352376 7.842395 9.418105 7.639646 5.970767 29 C 6.583368 7.084642 8.291876 6.625573 5.510187 30 C 7.534128 8.006999 9.407914 7.664507 6.299916 31 C 8.917969 9.344195 10.716219 8.976319 7.720203 32 H 1.095213 2.810895 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721004 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761481 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905855 40 H 5.161323 5.044254 3.425975 5.658816 6.477104 41 H 5.600208 5.738213 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750801 6.231779 5.522238 43 H 4.949314 5.355858 7.154966 5.826327 3.494613 44 H 6.457981 4.455882 4.798664 7.242045 7.036865 45 H 6.334396 6.879533 8.581730 6.861466 4.839885 46 H 4.573006 5.191758 6.164974 4.615510 3.722030 47 H 8.290735 8.752517 10.406923 8.609137 6.866846 48 H 7.054398 7.520000 8.542397 6.965632 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398100 4.190186 6.857565 4.126813 4.810248 22 C 6.645749 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744993 1.475048 9.253363 9.116281 25 C 4.530517 4.160759 7.376255 5.128555 4.793551 26 C 9.120739 9.105978 2.508359 10.482701 10.472965 27 C 8.091305 7.513277 2.483405 9.388924 8.886505 28 C 10.315657 10.099420 3.779041 11.669334 11.478150 29 C 9.414267 8.684324 3.762842 10.693713 10.045167 30 C 10.446903 9.911031 4.266838 11.764979 11.284588 31 C 11.800692 11.136588 5.705032 13.103473 12.499013 32 H 2.764789 3.838772 4.315548 3.982448 4.802749 33 H 4.122620 4.471436 3.646385 5.449181 5.723259 34 H 2.942623 4.212123 4.664334 4.231381 5.212360 35 H 4.562686 3.779967 4.065108 5.580956 4.942164 36 H 3.396572 2.952240 5.333823 4.171889 3.800952 37 H 4.583019 4.585396 4.292714 5.540187 5.537588 38 H 3.965331 2.860466 4.912201 5.016832 4.174284 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330063 4.696278 7.080698 3.993450 5.207713 43 H 7.560502 8.280085 2.212982 8.906814 9.541346 44 H 5.404996 4.680731 8.118806 5.875283 5.197063 45 H 9.245221 9.498285 2.735606 10.610026 10.839687 46 H 7.320707 6.546650 2.670843 8.573783 7.909266 47 H 11.252722 11.133498 4.656008 12.615137 12.510774 48 H 9.752984 8.767694 4.633069 10.977091 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758944 8.821418 0.000000 24 C 7.918220 2.537393 9.766434 0.000000 25 C 2.090236 7.695716 5.221103 8.150183 0.000000 26 C 9.003327 3.025036 11.070237 1.401045 9.316709 27 C 8.078595 3.766075 9.710873 1.400616 7.961529 28 C 10.076472 4.406671 12.172457 2.421670 10.187060 29 C 9.257051 4.947784 10.945539 2.421382 8.959821 30 C 10.190547 5.204646 12.115774 2.791944 10.024404 31 C 11.451328 6.618714 13.392892 4.230154 11.141237 32 H 4.771639 4.231917 4.832356 5.696926 5.925473 33 H 3.247463 3.810826 6.103122 4.673968 3.887819 34 H 2.644020 4.430030 5.190937 5.953008 4.134143 35 H 6.319817 4.864809 5.706905 4.855061 6.508478 36 H 5.987926 5.799205 4.310922 6.371331 6.459726 37 H 6.876796 4.681366 5.933981 5.332528 7.535320 38 H 3.771935 5.618760 5.064296 5.613401 3.253630 39 H 4.686735 7.215976 3.373129 7.353766 4.248615 40 H 4.576610 8.516310 2.162656 9.981157 5.824612 41 H 5.648955 9.387090 2.140922 9.782584 5.311074 42 H 1.081176 6.848197 4.882661 8.255968 3.151150 43 H 7.545279 1.079838 9.791166 2.941994 8.480725 44 H 3.134362 8.546862 5.754871 8.764132 1.080414 45 H 9.151733 2.730050 11.315508 2.161486 9.687307 46 H 7.431208 4.028051 8.798804 2.145880 7.197856 47 H 10.952607 5.071800 13.167733 3.406368 11.125321 48 H 9.584101 5.889881 11.097356 3.406282 9.060899 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806703 6.148989 8.075958 7.527905 8.390403 33 H 5.777821 4.945376 6.873897 6.188586 7.049720 34 H 6.985784 6.416506 8.216156 7.736865 8.546338 35 H 6.174894 4.652187 7.114093 5.834924 6.967783 36 H 7.647707 6.341385 8.703463 7.575805 8.671488 37 H 6.463145 5.534439 7.556044 6.774792 7.691215 38 H 6.953301 5.251494 7.813082 6.339523 7.545545 39 H 8.744633 6.942997 9.630140 8.022094 9.308763 40 H 11.152237 10.223576 12.387280 11.555190 12.571280 41 H 11.163648 9.422911 12.095392 10.502767 11.794634 42 H 9.271258 8.578428 10.424431 9.811901 10.669305 43 H 2.918955 4.303489 4.249725 5.302159 5.278858 44 H 9.937148 8.431398 10.706444 9.320295 10.423638 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374528 3.334601 0.000000 34 H 9.924497 2.566975 1.782948 0.000000 35 H 8.216359 3.061723 4.256661 4.694776 0.000000 36 H 9.955446 2.505354 4.743357 4.526530 1.777876 37 H 9.003812 2.489528 4.906077 4.832810 1.774883 38 H 8.724915 4.038434 2.560078 3.504352 3.444075 39 H 10.465609 4.291173 4.512846 4.671385 3.443194 40 H 13.936262 4.519376 6.127594 4.697640 6.468640 41 H 12.945120 5.776035 6.578454 6.220293 5.492450 42 H 11.977011 4.679782 3.639203 2.536350 6.705826 43 H 6.621326 5.168723 4.626634 5.191917 5.927366 44 H 11.451996 6.865454 4.777050 5.185850 7.122937 45 H 4.587883 6.828340 5.988011 6.993144 6.630804 46 H 4.602633 5.585726 4.437704 5.914293 3.810956 47 H 2.673017 8.952838 7.771414 9.058208 8.129105 48 H 2.673021 8.063403 6.671898 8.275761 6.063575 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797243 0.000000 39 H 3.077620 4.621772 2.399862 0.000000 40 H 4.995302 6.212456 5.991676 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296627 42 H 6.210647 6.993530 4.582499 5.349885 4.205969 43 H 6.844188 5.659182 6.596726 8.270926 9.355824 44 H 7.145235 8.296225 3.771421 4.611082 6.599769 45 H 7.949044 6.662842 7.476484 9.249031 11.191681 46 H 5.522651 4.943114 4.327227 5.919786 9.460112 47 H 9.684760 8.462141 8.848602 10.690275 13.295989 48 H 7.829884 7.198170 6.429648 8.000167 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132298 0.000000 43 H 10.429067 7.498156 0.000000 44 H 5.515671 4.167306 9.335140 0.000000 45 H 11.601649 9.297555 2.271413 10.387040 0.000000 46 H 8.400221 7.998512 4.771078 7.636440 4.294261 47 H 13.148882 11.253792 4.707469 11.655026 2.462723 48 H 10.447388 10.229901 6.321825 9.306469 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465195335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2577 214. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000388 -0.000003090 -0.000001852 2 9 0.000000250 -0.000002399 -0.000000590 3 9 -0.000000138 0.000001233 -0.000000320 4 8 -0.000000191 0.000001391 0.000000533 5 7 0.000000005 -0.000001270 0.000002923 6 7 0.000000097 -0.000000213 -0.000001358 7 7 -0.000000252 0.000000223 0.000003603 8 7 -0.000000145 -0.000001304 0.000004658 9 7 -0.000000237 0.000002747 0.000000101 10 6 0.000000005 -0.000000040 0.000000157 11 6 0.000000181 -0.000000466 -0.000001617 12 6 0.000000026 -0.000001420 0.000001243 13 6 -0.000000076 0.000000334 -0.000000016 14 6 0.000000064 0.000001064 -0.000002799 15 6 0.000000132 -0.000001114 -0.000001606 16 6 0.000000156 -0.000000866 -0.000000370 17 6 -0.000000200 0.000001918 0.000000190 18 6 0.000000241 -0.000001146 -0.000001259 19 6 0.000000045 -0.000000625 -0.000000496 20 6 -0.000000204 0.000002241 0.000000089 21 6 -0.000000050 -0.000001867 0.000003381 22 6 0.000000336 -0.000002734 -0.000001585 23 6 -0.000000022 0.000000947 -0.000000132 24 6 0.000000001 -0.000000278 -0.000001059 25 6 -0.000000419 0.000000241 0.000004907 26 6 0.000000276 -0.000001133 -0.000001248 27 6 -0.000000060 0.000001364 -0.000000527 28 6 0.000000161 -0.000000296 -0.000001088 29 6 -0.000000163 0.000002102 -0.000000163 30 6 -0.000000131 0.000001236 -0.000000343 31 6 -0.000000243 0.000002064 -0.000000118 32 1 0.000000296 -0.000001422 -0.000002151 33 1 0.000000018 -0.000001383 0.000001539 34 1 0.000000189 -0.000002561 0.000000794 35 1 -0.000000022 0.000001987 -0.000002406 36 1 0.000000050 0.000001488 -0.000002893 37 1 0.000000201 0.000000666 -0.000004050 38 1 -0.000000223 0.000001573 0.000001739 39 1 -0.000000289 0.000002878 0.000000445 40 1 0.000000209 -0.000001616 -0.000000693 41 1 -0.000000334 0.000003440 0.000000293 42 1 0.000000111 -0.000003128 0.000002949 43 1 0.000000466 -0.000003683 -0.000001632 44 1 -0.000000457 0.000001003 0.000005779 45 1 0.000000314 -0.000002394 -0.000001696 46 1 -0.000000167 0.000001933 -0.000000311 47 1 0.000000135 -0.000000975 -0.000001181 48 1 -0.000000330 0.000003347 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005779 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 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 81 DE= 4.18D-11 DEPred=-3.37D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00135 0.00262 0.00348 0.00492 0.00568 Eigenvalues --- 0.00914 0.00985 0.01279 0.01447 0.01513 Eigenvalues --- 0.01666 0.01854 0.01953 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02258 Eigenvalues --- 0.02272 0.02275 0.02283 0.02340 0.02495 Eigenvalues --- 0.02507 0.02669 0.02798 0.02910 0.04039 Eigenvalues --- 0.04882 0.05155 0.05244 0.05587 0.05645 Eigenvalues --- 0.05691 0.05741 0.06034 0.06682 0.07049 Eigenvalues --- 0.07700 0.08300 0.08385 0.09261 0.12565 Eigenvalues --- 0.14456 0.14908 0.15793 0.15956 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16018 0.16077 0.16201 0.16288 0.17114 Eigenvalues --- 0.17711 0.19586 0.20596 0.21397 0.22065 Eigenvalues --- 0.22472 0.22754 0.23402 0.23947 0.24049 Eigenvalues --- 0.24376 0.24518 0.24911 0.24964 0.25039 Eigenvalues --- 0.25344 0.25646 0.25977 0.26926 0.27709 Eigenvalues --- 0.28243 0.29122 0.29548 0.30708 0.31587 Eigenvalues --- 0.32664 0.33057 0.34006 0.34172 0.34479 Eigenvalues --- 0.34565 0.34578 0.34684 0.34971 0.35224 Eigenvalues --- 0.35453 0.35476 0.35504 0.35553 0.35630 Eigenvalues --- 0.35690 0.35731 0.35924 0.36087 0.36289 Eigenvalues --- 0.37117 0.39942 0.40738 0.42440 0.42561 Eigenvalues --- 0.43006 0.43277 0.44554 0.45996 0.46344 Eigenvalues --- 0.46729 0.46837 0.47382 0.47554 0.47638 Eigenvalues --- 0.48044 0.48782 0.49838 0.50670 0.52615 Eigenvalues --- 0.53109 0.53278 0.54727 0.56919 0.60966 Eigenvalues --- 0.63879 0.65773 1.29411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.07226989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72323 0.27677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.245542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560149 2.612002 2 9 0 -3.552211 -0.911030 1.745663 3 9 0 -6.943074 -0.983043 -1.477804 4 8 0 -0.785010 0.298133 -1.230231 5 7 0 -2.192983 2.003644 0.779016 6 7 0 1.566531 -1.041453 0.239808 7 7 0 -1.985874 2.739945 -0.332040 8 7 0 -3.815942 3.469112 0.763771 9 7 0 8.688776 0.796587 -1.724857 10 6 0 -1.505401 -0.183543 -0.122291 11 6 0 -0.868996 -1.543429 0.285285 12 6 0 -1.379012 0.831674 1.039053 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780943 -2.493036 -0.912057 15 6 0 0.495678 -1.356664 0.897389 16 6 0 -3.934028 -0.757212 0.457710 17 6 0 -3.423581 -0.245656 -1.802504 18 6 0 2.664845 -0.936504 1.069395 19 6 0 -5.270649 -0.959323 0.161964 20 6 0 -4.756600 -0.439916 -2.153061 21 6 0 -3.293475 2.441135 1.410262 22 6 0 2.410087 -1.179616 2.391555 23 6 0 -5.655597 -0.793379 -1.159919 24 6 0 3.969121 -0.574430 0.483277 25 6 0 -2.982710 3.607690 -0.296097 26 6 0 5.153930 -0.668063 1.225158 27 6 0 4.027194 -0.127058 -0.842699 28 6 0 6.370077 -0.314319 0.662829 29 6 0 5.239209 0.227666 -1.415830 30 6 0 6.414214 0.136005 -0.662039 31 6 0 7.674195 0.501958 -1.251088 32 1 0 -1.523723 -1.975474 1.049589 33 1 0 -0.333119 1.138592 1.117536 34 1 0 -1.706388 0.406857 1.987937 35 1 0 -0.117202 -2.072668 -1.668204 36 1 0 -1.769030 -2.648663 -1.351127 37 1 0 -0.384584 -3.459318 -0.593068 38 1 0 -1.019292 1.235608 -1.346961 39 1 0 -2.698137 0.024342 -2.560903 40 1 0 -5.980149 -1.232956 0.932572 41 1 0 -5.100873 -0.322024 -3.173287 42 1 0 -3.660538 1.989040 2.321205 43 1 0 3.088548 -1.148530 3.231063 44 1 0 -3.105054 4.364410 -1.057477 45 1 0 5.132285 -1.031795 2.246764 46 1 0 3.108897 -0.059917 -1.414115 47 1 0 7.285554 -0.389853 1.238622 48 1 0 5.282081 0.576220 -2.441599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536153 4.239743 6.294796 0.000000 5 N 4.972942 3.358159 6.047884 2.988014 0.000000 6 N 2.561387 5.337239 8.681416 3.079813 4.867988 7 N 5.886522 4.483289 6.304542 2.865531 1.348880 8 N 7.040633 4.496589 5.884327 4.818475 2.186739 9 N 9.346853 12.837531 15.734766 9.499775 11.231163 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818172 12 C 3.568453 2.873866 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152847 6.369616 2.809248 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253781 9.939945 4.325981 5.685709 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597847 21 C 5.815142 3.378823 5.778018 4.225761 1.341996 22 C 1.715946 6.003191 10.123843 5.050715 5.824232 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633960 11.094539 5.128278 6.686213 25 C 7.007678 4.991186 6.177034 4.081134 2.086264 26 C 4.701166 8.725069 12.399303 6.498729 7.830337 27 C 4.971840 8.047459 11.021926 4.846471 6.772034 28 C 6.076209 9.999019 13.500722 7.426577 8.872003 29 C 6.289649 9.411734 12.242455 6.027490 7.950404 30 C 6.757452 10.306451 13.428883 7.223432 8.924604 31 C 8.191466 11.705094 14.694257 8.461686 10.185164 32 H 2.791066 2.394227 6.061519 3.303417 4.044070 33 H 3.270003 3.867564 7.411386 2.534283 2.078944 34 H 3.209290 2.280917 6.431646 3.349234 2.061067 35 H 4.397431 4.980279 6.914917 2.501696 5.187878 36 H 4.821212 3.973564 5.437010 3.109102 5.134317 37 H 3.894855 4.690127 7.066010 3.832069 5.915816 38 H 5.159959 4.537406 6.326984 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915083 40 H 6.945645 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430033 42 H 5.669829 2.958613 5.834449 4.872425 2.128915 43 H 2.452485 6.809001 11.083062 6.082798 6.621428 44 H 7.964804 5.990643 6.595629 4.684769 3.126946 45 H 4.427669 8.699779 12.636815 6.990893 8.063977 46 H 4.900802 7.421519 10.094471 3.914656 6.097379 47 H 6.778662 10.862129 14.497748 8.467737 9.786865 48 H 7.115445 9.888871 12.361821 6.193088 8.263563 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939137 13.027034 0.000000 10 C 3.209967 2.970124 4.411984 10.365814 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581008 2.426866 3.601457 10.440344 1.547696 13 C 4.646237 3.295227 4.151509 11.791663 1.531796 14 C 2.990740 5.401145 6.896871 10.057725 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080333 4.239037 12.903994 2.561977 17 C 5.450280 3.625339 4.532022 12.157363 2.550762 18 C 1.380407 6.091755 7.842415 6.862884 4.402047 19 C 6.838116 4.971757 4.699934 14.195381 3.854831 20 C 6.787463 4.593970 4.967218 13.508902 3.841881 21 C 6.092457 2.198801 1.321991 12.494312 3.526310 22 C 2.315317 6.488867 7.938752 7.763515 4.758427 23 C 7.360701 5.161069 5.025310 14.443275 4.321192 24 C 2.459639 6.863802 8.777022 5.388013 5.521766 25 C 6.526661 1.322102 1.355286 12.089964 4.072603 26 C 3.738952 8.063261 9.888766 4.831451 6.811539 27 C 2.839507 6.681127 8.776558 4.833391 5.579586 28 C 4.876651 8.952106 10.866440 3.508777 7.915596 29 C 4.223786 7.725799 9.861714 3.509797 6.879833 30 C 5.069494 8.800618 10.853508 2.596070 7.944416 31 C 6.473673 9.958421 12.036898 1.157859 9.274108 32 H 3.328334 4.935349 5.914346 10.939698 2.141181 33 H 3.021866 2.719780 4.205536 9.465238 2.158578 34 H 3.983159 3.302077 3.914871 11.045187 2.200462 35 H 2.745700 5.332777 7.092709 9.261807 2.808155 36 H 4.029909 5.488411 6.788948 11.017037 2.767011 37 H 3.216614 6.408052 7.849737 10.085610 3.494075 38 H 3.793326 2.056059 4.155116 9.725334 1.936520 39 H 5.212225 3.584640 4.916237 11.443649 2.722620 40 H 7.580829 5.773857 5.178971 15.045209 4.715652 41 H 7.524698 5.210716 5.614641 13.910559 4.717539 42 H 6.390489 3.226154 2.154151 13.049831 3.916045 43 H 3.357917 7.318859 8.664995 7.727041 5.768930 44 H 7.261543 2.101835 2.150317 12.339740 4.910941 45 H 4.091768 8.458394 10.125621 5.636078 7.098650 46 H 2.465312 5.913273 8.071594 5.653778 4.793312 47 H 5.842040 9.910700 11.762666 3.486958 8.898064 48 H 4.859230 7.871156 10.070613 3.488245 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413633 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719824 4.818157 2.436562 4.643408 6.142646 21 C 4.797960 2.528503 3.431330 6.004334 5.389248 22 C 3.914220 4.497979 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168416 6.510607 24 C 4.938172 5.557746 7.015992 5.309531 3.584436 25 C 5.598197 3.472857 4.011139 6.515063 6.178058 26 C 6.158349 6.705458 8.313999 6.566653 4.720266 27 C 5.220262 5.804069 7.018263 5.359184 4.124493 28 C 7.352376 7.842399 9.418106 7.639644 5.970767 29 C 6.583369 7.084641 8.291876 6.625575 5.510188 30 C 7.534128 8.007000 9.407915 7.664507 6.299916 31 C 8.917969 9.344197 10.716220 8.976319 7.720203 32 H 1.095212 2.810896 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721004 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568125 4.905856 40 H 5.161323 5.044254 3.425975 5.658816 6.477104 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941256 2.861602 3.750799 6.231778 5.522238 43 H 4.949314 5.355857 7.154966 5.826328 3.494613 44 H 6.457981 4.455882 4.798664 7.242044 7.036864 45 H 6.334394 6.879540 8.581732 6.861461 4.839883 46 H 4.573008 5.191753 6.164973 4.615516 3.722031 47 H 8.290734 8.752523 10.406924 8.609133 6.866846 48 H 7.054400 7.519997 8.542397 6.965637 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190183 6.857566 4.126811 4.810245 22 C 6.645748 7.245281 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530518 4.160758 7.376255 5.128556 4.793550 26 C 9.120740 9.105979 2.508359 10.482702 10.472966 27 C 8.091305 7.513277 2.483405 9.388924 8.886505 28 C 10.315658 10.099421 3.779041 11.669335 11.478151 29 C 9.414267 8.684324 3.762842 10.693713 10.045168 30 C 10.446903 9.911031 4.266838 11.764980 11.284589 31 C 11.800692 11.136589 5.705032 13.103474 12.499014 32 H 2.764789 3.838772 4.315548 3.982449 4.802750 33 H 4.122619 4.471436 3.646386 5.449181 5.723258 34 H 2.942623 4.212122 4.664335 4.231380 5.212359 35 H 4.562685 3.779967 4.065108 5.580956 4.942164 36 H 3.396571 2.952241 5.333823 4.171888 3.800952 37 H 4.583019 4.585397 4.292714 5.540187 5.537589 38 H 3.965332 2.860466 4.912200 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330061 4.696274 7.080700 3.993447 5.207709 43 H 7.560502 8.280085 2.212982 8.906814 9.541345 44 H 5.404997 4.680730 8.118806 5.875284 5.197063 45 H 9.245222 9.498286 2.735605 10.610027 10.839688 46 H 7.320706 6.546649 2.670843 8.573782 7.909266 47 H 11.252724 11.133499 4.656008 12.615138 12.510775 48 H 9.752984 8.767695 4.633069 10.977091 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918221 2.537393 9.766434 0.000000 25 C 2.090236 7.695714 5.221103 8.150184 0.000000 26 C 9.003334 3.025036 11.070238 1.401045 9.316715 27 C 8.078591 3.766074 9.710873 1.400616 7.961524 28 C 10.076478 4.406672 12.172458 2.421670 10.187065 29 C 9.257048 4.947783 10.945540 2.421382 8.959817 30 C 10.190549 5.204646 12.115775 2.791944 10.024405 31 C 11.451330 6.618714 13.392893 4.230154 11.141238 32 H 4.771640 4.231917 4.832356 5.696926 5.925473 33 H 3.247463 3.810825 6.103122 4.673970 3.887819 34 H 2.644020 4.430030 5.190936 5.953010 4.134143 35 H 6.319816 4.864810 5.706905 4.855062 6.508477 36 H 5.987925 5.799205 4.310922 6.371330 6.459726 37 H 6.876795 4.681367 5.933981 5.332527 7.535320 38 H 3.771934 5.618758 5.064297 5.613401 3.253629 39 H 4.686733 7.215975 3.373129 7.353766 4.248613 40 H 4.576609 8.516309 2.162656 9.981157 5.824614 41 H 5.648952 9.387090 2.140922 9.782585 5.311073 42 H 1.081176 6.848197 4.882657 8.255970 3.151150 43 H 7.545278 1.079838 9.791166 2.941994 8.480722 44 H 3.134362 8.546860 5.754872 8.764132 1.080414 45 H 9.151743 2.730051 11.315509 2.161486 9.687316 46 H 7.431200 4.028050 8.798804 2.145880 7.197845 47 H 10.952616 5.071801 13.167734 3.406368 11.125329 48 H 9.584096 5.889880 11.097356 3.406282 9.060891 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806702 6.148989 8.075957 7.527906 8.390403 33 H 5.777827 4.945373 6.873902 6.188584 7.049721 34 H 6.985789 6.416504 8.216160 7.736864 8.546340 35 H 6.174892 4.652190 7.114091 5.834927 6.967784 36 H 7.647705 6.341388 8.703461 7.575808 8.671488 37 H 6.463140 5.534443 7.556040 6.774794 7.691214 38 H 6.953303 5.251491 7.813084 6.339521 7.545546 39 H 8.744634 6.942998 9.630142 8.022094 9.308764 40 H 11.152238 10.223576 12.387281 11.555190 12.571280 41 H 11.163648 9.422912 12.095393 10.502768 11.794635 42 H 9.271265 8.578425 10.424437 9.811899 10.669307 43 H 2.918956 4.303487 4.249725 5.302157 5.278857 44 H 9.937153 8.431392 10.706449 9.320290 10.423639 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374530 3.334601 0.000000 34 H 9.924498 2.566976 1.782948 0.000000 35 H 8.216359 3.061723 4.256661 4.694776 0.000000 36 H 9.955446 2.505354 4.743358 4.526530 1.777876 37 H 9.003811 2.489528 4.906077 4.832811 1.774883 38 H 8.724915 4.038434 2.560077 3.504352 3.444075 39 H 10.465610 4.291173 4.512846 4.671384 3.443194 40 H 13.936262 4.519376 6.127594 4.697639 6.468640 41 H 12.945121 5.776036 6.578454 6.220292 5.492450 42 H 11.977013 4.679782 3.639203 2.536350 6.705825 43 H 6.621325 5.168724 4.626632 5.191917 5.927367 44 H 11.451996 6.865455 4.777050 5.185850 7.122936 45 H 4.587883 6.828338 5.988019 6.993151 6.630800 46 H 4.602633 5.585728 4.437697 5.914288 3.810964 47 H 2.673017 8.952836 7.771420 9.058214 8.129102 48 H 2.673021 8.063405 6.671894 8.275758 6.063580 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621773 2.399862 0.000000 40 H 4.995301 6.212456 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296627 42 H 6.210645 6.993530 4.582498 5.349882 4.205967 43 H 6.844189 5.659184 6.596724 8.270926 9.355824 44 H 7.145235 8.296225 3.771420 4.611080 6.599771 45 H 7.949039 6.662834 7.476488 9.249032 11.191682 46 H 5.522657 4.943122 4.327220 5.919786 9.460112 47 H 9.684756 8.462134 8.848606 10.690277 13.295990 48 H 7.829889 7.198175 6.429644 8.000167 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132294 0.000000 43 H 10.429067 7.498156 0.000000 44 H 5.515669 4.167306 9.335137 0.000000 45 H 11.601649 9.297565 2.271416 10.387049 0.000000 46 H 8.400221 7.998505 4.771076 7.636429 4.294261 47 H 13.148883 11.253801 4.707470 11.655034 2.462724 48 H 10.447389 10.229897 6.321823 9.306460 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465755785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 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 0.000000424 -0.000003170 -0.000001932 2 9 0.000000238 -0.000002404 -0.000000620 3 9 -0.000000135 0.000001230 -0.000000318 4 8 -0.000000154 0.000001355 0.000000529 5 7 -0.000000021 -0.000001318 0.000002971 6 7 0.000000090 -0.000000195 -0.000001399 7 7 -0.000000140 0.000000270 0.000003581 8 7 0.000000061 -0.000001228 0.000004708 9 7 -0.000000273 0.000002739 0.000000115 10 6 -0.000000009 -0.000000049 0.000000158 11 6 0.000000187 -0.000000427 -0.000001617 12 6 0.000000060 -0.000001432 0.000001252 13 6 -0.000000091 0.000000339 -0.000000028 14 6 0.000000066 0.000001052 -0.000002803 15 6 0.000000073 -0.000001068 -0.000001511 16 6 0.000000130 -0.000000865 -0.000000351 17 6 -0.000000167 0.000001905 0.000000214 18 6 0.000000279 -0.000001134 -0.000001224 19 6 0.000000099 -0.000000619 -0.000000462 20 6 -0.000000223 0.000002235 0.000000078 21 6 -0.000000146 -0.000001858 0.000003319 22 6 0.000000318 -0.000002727 -0.000001566 23 6 -0.000000042 0.000000953 -0.000000141 24 6 -0.000000019 -0.000000288 -0.000001084 25 6 -0.000000679 0.000000175 0.000004919 26 6 0.000000280 -0.000001071 -0.000001226 27 6 -0.000000059 0.000001294 -0.000000550 28 6 0.000000127 -0.000000284 -0.000000973 29 6 -0.000000209 0.000002048 -0.000000207 30 6 -0.000000190 0.000001229 -0.000000353 31 6 -0.000000081 0.000002112 -0.000000189 32 1 0.000000294 -0.000001414 -0.000002151 33 1 0.000000023 -0.000001381 0.000001541 34 1 0.000000187 -0.000002548 0.000000783 35 1 -0.000000020 0.000001991 -0.000002406 36 1 0.000000052 0.000001489 -0.000002895 37 1 0.000000197 0.000000667 -0.000004047 38 1 -0.000000246 0.000001585 0.000001728 39 1 -0.000000282 0.000002878 0.000000438 40 1 0.000000201 -0.000001613 -0.000000702 41 1 -0.000000338 0.000003438 0.000000286 42 1 0.000000123 -0.000003126 0.000002944 43 1 0.000000462 -0.000003696 -0.000001630 44 1 -0.000000427 0.000000994 0.000005775 45 1 0.000000311 -0.000002339 -0.000001678 46 1 -0.000000160 0.000001894 -0.000000322 47 1 0.000000146 -0.000000927 -0.000001163 48 1 -0.000000317 0.000003310 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005775 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000059 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 82 DE= -9.09D-12 DEPred=-3.25D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00060 0.00281 0.00395 0.00530 0.00571 Eigenvalues --- 0.00915 0.00989 0.01295 0.01450 0.01513 Eigenvalues --- 0.01665 0.01854 0.01957 0.02090 0.02104 Eigenvalues --- 0.02147 0.02154 0.02187 0.02191 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02258 Eigenvalues --- 0.02272 0.02275 0.02283 0.02341 0.02499 Eigenvalues --- 0.02508 0.02671 0.02796 0.02993 0.04040 Eigenvalues --- 0.04883 0.05175 0.05246 0.05612 0.05646 Eigenvalues --- 0.05729 0.05816 0.06114 0.06727 0.07051 Eigenvalues --- 0.07696 0.08315 0.08389 0.09275 0.12570 Eigenvalues --- 0.14522 0.15122 0.15854 0.15965 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16018 0.16081 0.16202 0.16318 0.17126 Eigenvalues --- 0.17722 0.19692 0.20636 0.21587 0.22097 Eigenvalues --- 0.22507 0.22775 0.23415 0.23985 0.24077 Eigenvalues --- 0.24401 0.24529 0.24913 0.24979 0.25069 Eigenvalues --- 0.25352 0.25661 0.25980 0.26943 0.27723 Eigenvalues --- 0.28348 0.29174 0.29542 0.30792 0.31609 Eigenvalues --- 0.32746 0.33327 0.33995 0.34181 0.34491 Eigenvalues --- 0.34567 0.34579 0.34700 0.34979 0.35237 Eigenvalues --- 0.35468 0.35488 0.35505 0.35561 0.35634 Eigenvalues --- 0.35693 0.35732 0.35926 0.36095 0.36308 Eigenvalues --- 0.37165 0.40010 0.40757 0.42460 0.42538 Eigenvalues --- 0.43047 0.43336 0.44620 0.46025 0.46380 Eigenvalues --- 0.46736 0.46842 0.47395 0.47554 0.47653 Eigenvalues --- 0.48103 0.49037 0.49846 0.50682 0.52690 Eigenvalues --- 0.53248 0.53284 0.54765 0.56927 0.60960 Eigenvalues --- 0.64078 0.65965 1.29499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.21799816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27419 0.72581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 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0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 0.00000 2.25126 A60 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 0.00000 2.11875 A64 2.08432 0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 0.00000 2.10503 A73 2.07586 0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 0.00000 2.08724 A76 2.10339 0.00000 -0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 -0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 0.00000 0.00632 D2 -3.13607 0.00000 -0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 0.00000 -0.00000 0.00000 3.12611 D5 -2.89204 0.00000 -0.00000 0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 -0.00000 0.00000 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D25 3.13183 -0.00000 -0.00000 0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 -0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 -0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 0.00000 0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 -0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 -0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 -0.00000 0.00000 -0.93265 D53 2.21127 0.00000 0.00000 -0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86227 -0.00000 0.00000 -0.00000 -0.00000 1.86227 D64 -1.28021 -0.00000 0.00000 -0.00000 0.00000 -1.28021 D65 -2.25863 -0.00000 0.00000 -0.00000 -0.00000 -2.25863 D66 0.88208 -0.00000 0.00000 -0.00000 -0.00000 0.88208 D67 -0.17268 -0.00000 0.00000 -0.00000 -0.00000 -0.17268 D68 2.96803 0.00000 0.00000 -0.00000 -0.00000 2.96803 D69 0.00817 -0.00000 -0.00000 0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D71 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 -0.00000 0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 -0.00000 0.00000 -0.00000 3.13951 D74 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D75 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D83 3.13393 0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 0.00000 0.00000 -0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 -0.00000 0.00000 0.00556 D86 -3.12600 0.00000 -0.00000 0.00000 -0.00000 -3.12600 D87 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95432 -0.00000 -0.00001 -0.00000 -0.00001 -2.95433 D90 0.18745 -0.00000 -0.00001 -0.00000 -0.00001 0.18744 D91 0.19615 -0.00000 -0.00001 -0.00000 -0.00001 0.19614 D92 -2.94526 -0.00000 -0.00001 0.00000 -0.00001 -2.94527 D93 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 -0.00000 0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 -0.00000 0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 -0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 -0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000004 0.000004 NO Predicted change in Energy=-7.668139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560151 2.612001 2 9 0 -3.552210 -0.911030 1.745663 3 9 0 -6.943075 -0.983041 -1.477803 4 8 0 -0.785011 0.298132 -1.230232 5 7 0 -2.192981 2.003644 0.779016 6 7 0 1.566531 -1.041454 0.239807 7 7 0 -1.985873 2.739945 -0.332040 8 7 0 -3.815939 3.469114 0.763775 9 7 0 8.688775 0.796589 -1.724856 10 6 0 -1.505401 -0.183544 -0.122292 11 6 0 -0.868997 -1.543430 0.285283 12 6 0 -1.379011 0.831673 1.039053 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780943 -2.493036 -0.912060 15 6 0 0.495678 -1.356665 0.897388 16 6 0 -3.934028 -0.757211 0.457710 17 6 0 -3.423582 -0.245655 -1.802505 18 6 0 2.664845 -0.936505 1.069394 19 6 0 -5.270649 -0.959322 0.161965 20 6 0 -4.756601 -0.439915 -2.153060 21 6 0 -3.293472 2.441135 1.410264 22 6 0 2.410086 -1.179618 2.391554 23 6 0 -5.655598 -0.793377 -1.159918 24 6 0 3.969120 -0.574430 0.483277 25 6 0 -2.982709 3.607690 -0.296094 26 6 0 5.153928 -0.668055 1.225161 27 6 0 4.027195 -0.127066 -0.842702 28 6 0 6.370075 -0.314310 0.662832 29 6 0 5.239210 0.227658 -1.415832 30 6 0 6.414214 0.136006 -0.662038 31 6 0 7.674194 0.501960 -1.251087 32 1 0 -1.523723 -1.975476 1.049586 33 1 0 -0.333117 1.138591 1.117535 34 1 0 -1.706387 0.406855 1.987937 35 1 0 -0.117202 -2.072668 -1.668206 36 1 0 -1.769029 -2.648662 -1.351131 37 1 0 -0.384585 -3.459318 -0.593071 38 1 0 -1.019292 1.235607 -1.346962 39 1 0 -2.698137 0.024342 -2.560903 40 1 0 -5.980149 -1.232955 0.932573 41 1 0 -5.100874 -0.322023 -3.173287 42 1 0 -3.660534 1.989041 2.321208 43 1 0 3.088547 -1.148533 3.231062 44 1 0 -3.105053 4.364411 -1.057474 45 1 0 5.132283 -1.031780 2.246769 46 1 0 3.108899 -0.059931 -1.414119 47 1 0 7.285551 -0.389838 1.238627 48 1 0 5.282082 0.576207 -2.441603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536153 4.239743 6.294796 0.000000 5 N 4.972942 3.358159 6.047884 2.988015 0.000000 6 N 2.561387 5.337239 8.681416 3.079814 4.867987 7 N 5.886522 4.483288 6.304541 2.865531 1.348880 8 N 7.040632 4.496589 5.884329 4.818476 2.186739 9 N 9.346853 12.837530 15.734766 9.499775 11.231161 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568453 2.873866 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152849 6.369617 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984173 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638403 18 C 2.535675 6.253780 9.939945 4.325981 5.685707 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815141 3.378823 5.778020 4.225762 1.341996 22 C 1.715946 6.003190 10.123842 5.050715 5.824230 23 C 7.474329 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633959 11.094540 5.128279 6.686212 25 C 7.007678 4.991186 6.177034 4.081135 2.086264 26 C 4.701166 8.725068 12.399303 6.498728 7.830332 27 C 4.971841 8.047460 11.021927 4.846472 6.772037 28 C 6.076209 9.999017 13.500722 7.426576 8.871998 29 C 6.289649 9.411734 12.242455 6.027491 7.950406 30 C 6.757453 10.306451 13.428883 7.223432 8.924602 31 C 8.191466 11.705093 14.694257 8.461686 10.185162 32 H 2.791066 2.394228 6.061518 3.303417 4.044071 33 H 3.270004 3.867564 7.411386 2.534283 2.078944 34 H 3.209289 2.280917 6.431646 3.349234 2.061067 35 H 4.397431 4.980280 6.914918 2.501696 5.187877 36 H 4.821212 3.973566 5.437011 3.109100 5.134317 37 H 3.894855 4.690128 7.066010 3.832068 5.915816 38 H 5.159960 4.537406 6.326984 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915084 40 H 6.945644 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430034 42 H 5.669827 2.958614 5.834452 4.872426 2.128915 43 H 2.452485 6.808999 11.083061 6.082798 6.621426 44 H 7.964804 5.990642 6.595629 4.684769 3.126946 45 H 4.427669 8.699776 12.636814 6.990892 8.063969 46 H 4.900802 7.421520 10.094472 3.914659 6.097386 47 H 6.778662 10.862127 14.497748 8.467735 9.786857 48 H 7.115445 9.888872 12.361822 6.193090 8.263567 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939135 13.027031 0.000000 10 C 3.209967 2.970123 4.411985 10.365814 0.000000 11 C 2.487135 4.469430 5.834297 10.043274 1.555769 12 C 3.581007 2.426866 3.601457 10.440342 1.547696 13 C 4.646237 3.295226 4.151510 11.791662 1.531796 14 C 2.990740 5.401145 6.896873 10.057725 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512207 4.080332 4.239038 12.903993 2.561977 17 C 5.450280 3.625338 4.532024 12.157363 2.550762 18 C 1.380407 6.091755 7.842413 6.862884 4.402047 19 C 6.838116 4.971756 4.699936 14.195381 3.854831 20 C 6.787464 4.593970 4.967221 13.508902 3.841881 21 C 6.092456 2.198801 1.321991 12.494309 3.526311 22 C 2.315317 6.488867 7.938750 7.763515 4.758427 23 C 7.360701 5.161068 5.025313 14.443275 4.321192 24 C 2.459639 6.863802 8.777020 5.388013 5.521765 25 C 6.526661 1.322102 1.355286 12.089962 4.072604 26 C 3.738953 8.063256 9.888759 4.831451 6.811538 27 C 2.839507 6.681131 8.776561 4.833391 5.579587 28 C 4.876651 8.952101 10.866433 3.508777 7.915595 29 C 4.223785 7.725802 9.861716 3.509797 6.879834 30 C 5.069494 8.800617 10.853505 2.596070 7.944416 31 C 6.473673 9.958420 12.036895 1.157859 9.274107 32 H 3.328334 4.935349 5.914347 10.939698 2.141181 33 H 3.021864 2.719780 4.205536 9.465236 2.158578 34 H 3.983158 3.302077 3.914871 11.045185 2.200462 35 H 2.745700 5.332777 7.092710 9.261807 2.808155 36 H 4.029908 5.488410 6.788950 11.017037 2.767011 37 H 3.216614 6.408051 7.849739 10.085610 3.494075 38 H 3.793326 2.056059 4.155117 9.725333 1.936520 39 H 5.212225 3.584641 4.916240 11.443649 2.722620 40 H 7.580829 5.773856 5.178972 15.045209 4.715652 41 H 7.524698 5.210716 5.614644 13.910560 4.717539 42 H 6.390488 3.226154 2.154151 13.049828 3.916046 43 H 3.357917 7.318859 8.664992 7.727042 5.768929 44 H 7.261543 2.101835 2.150317 12.339738 4.910941 45 H 4.091770 8.458387 10.125611 5.636078 7.098648 46 H 2.465311 5.913282 8.071602 5.653778 4.793314 47 H 5.842041 9.910694 11.762656 3.486958 8.898062 48 H 4.859229 7.871163 10.070618 3.488245 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413632 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864490 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142646 21 C 4.797960 2.528503 3.431332 6.004335 5.389247 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168417 6.510607 24 C 4.938172 5.557744 7.015992 5.309531 3.584436 25 C 5.598198 3.472857 4.011139 6.515063 6.178058 26 C 6.158350 6.705454 8.313998 6.566656 4.720266 27 C 5.220261 5.804071 7.018263 5.359181 4.124492 28 C 7.352376 7.842395 9.418105 7.639646 5.970767 29 C 6.583368 7.084642 8.291877 6.625573 5.510188 30 C 7.534128 8.006998 9.407915 7.664507 6.299916 31 C 8.917969 9.344195 10.716220 8.976319 7.720203 32 H 1.095212 2.810896 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721005 1.089966 2.898344 4.204259 3.024630 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761480 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905856 40 H 5.161323 5.044254 3.425975 5.658817 6.477104 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750801 6.231779 5.522238 43 H 4.949314 5.355856 7.154965 5.826329 3.494613 44 H 6.457982 4.455882 4.798664 7.242044 7.036865 45 H 6.334395 6.879533 8.581730 6.861466 4.839885 46 H 4.573006 5.191758 6.164975 4.615510 3.722030 47 H 8.290735 8.752517 10.406923 8.609137 6.866846 48 H 7.054399 7.520000 8.542398 6.965632 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398101 4.190186 6.857564 4.126813 4.810248 22 C 6.645747 7.245280 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530518 4.160759 7.376254 5.128556 4.793551 26 C 9.120739 9.105979 2.508359 10.482701 10.472966 27 C 8.091305 7.513278 2.483405 9.388924 8.886506 28 C 10.315657 10.099421 3.779041 11.669334 11.478151 29 C 9.414267 8.684325 3.762842 10.693713 10.045168 30 C 10.446903 9.911032 4.266838 11.764980 11.284589 31 C 11.800692 11.136589 5.705032 13.103474 12.499015 32 H 2.764789 3.838771 4.315548 3.982448 4.802749 33 H 4.122619 4.471436 3.646384 5.449181 5.723258 34 H 2.942623 4.212123 4.664333 4.231380 5.212359 35 H 4.562687 3.779968 4.065108 5.580957 4.942165 36 H 3.396573 2.952240 5.333823 4.171890 3.800952 37 H 4.583020 4.585396 4.292715 5.540188 5.537589 38 H 3.965331 2.860466 4.912200 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330064 4.696277 7.080697 3.993450 5.207713 43 H 7.560501 8.280084 2.212982 8.906813 9.541345 44 H 5.404997 4.680731 8.118805 5.875284 5.197063 45 H 9.245221 9.498285 2.735606 10.610026 10.839688 46 H 7.320708 6.546651 2.670843 8.573783 7.909267 47 H 11.252722 11.133499 4.656008 12.615137 12.510775 48 H 9.752985 8.767696 4.633069 10.977092 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758944 8.821417 0.000000 24 C 7.918219 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221104 8.150183 0.000000 26 C 9.003327 3.025036 11.070238 1.401045 9.316709 27 C 8.078594 3.766075 9.710874 1.400617 7.961528 28 C 10.076471 4.406672 12.172458 2.421670 10.187060 29 C 9.257050 4.947784 10.945540 2.421382 8.959820 30 C 10.190546 5.204646 12.115775 2.791944 10.024403 31 C 11.451327 6.618714 13.392893 4.230154 11.141237 32 H 4.771641 4.231917 4.832356 5.696926 5.925474 33 H 3.247462 3.810824 6.103122 4.673968 3.887819 34 H 2.644020 4.430028 5.190937 5.953008 4.134143 35 H 6.319817 4.864810 5.706906 4.855061 6.508478 36 H 5.987926 5.799206 4.310923 6.371330 6.459726 37 H 6.876796 4.681368 5.933982 5.332528 7.535320 38 H 3.771934 5.618758 5.064296 5.613401 3.253629 39 H 4.686735 7.215975 3.373129 7.353767 4.248614 40 H 4.576610 8.516308 2.162656 9.981156 5.824613 41 H 5.648954 9.387090 2.140922 9.782585 5.311074 42 H 1.081176 6.848194 4.882660 8.255967 3.151150 43 H 7.545275 1.079838 9.791165 2.941994 8.480721 44 H 3.134362 8.546859 5.754872 8.764131 1.080414 45 H 9.151733 2.730050 11.315508 2.161486 9.687307 46 H 7.431206 4.028050 8.798805 2.145880 7.197854 47 H 10.952607 5.071800 13.167734 3.406368 11.125321 48 H 9.584100 5.889881 11.097357 3.406282 9.060898 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148989 8.075958 7.527905 8.390403 33 H 5.777821 4.945375 6.873897 6.188585 7.049719 34 H 6.985784 6.416505 8.216156 7.736864 8.546337 35 H 6.174894 4.652187 7.114093 5.834924 6.967783 36 H 7.647707 6.341385 8.703463 7.575805 8.671488 37 H 6.463145 5.534439 7.556043 6.774791 7.691214 38 H 6.953301 5.251493 7.813082 6.339523 7.545545 39 H 8.744634 6.942999 9.630142 8.022095 9.308765 40 H 11.152237 10.223576 12.387280 11.555190 12.571279 41 H 11.163649 9.422913 12.095394 10.502768 11.794635 42 H 9.271257 8.578427 10.424430 9.811900 10.669304 43 H 2.918956 4.303488 4.249725 5.302159 5.278858 44 H 9.937148 8.431397 10.706443 9.320293 10.423638 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374527 3.334602 0.000000 34 H 9.924496 2.566977 1.782948 0.000000 35 H 8.216358 3.061723 4.256660 4.694776 0.000000 36 H 9.955446 2.505354 4.743357 4.526531 1.777876 37 H 9.003812 2.489528 4.906077 4.832811 1.774883 38 H 8.724915 4.038434 2.560077 3.504352 3.444074 39 H 10.465610 4.291172 4.512846 4.671385 3.443195 40 H 13.936262 4.519376 6.127594 4.697639 6.468641 41 H 12.945122 5.776035 6.578454 6.220293 5.492451 42 H 11.977010 4.679784 3.639202 2.536350 6.705826 43 H 6.621326 5.168724 4.626631 5.191914 5.927367 44 H 11.451995 6.865455 4.777050 5.185850 7.122937 45 H 4.587883 6.828339 5.988011 6.993144 6.630804 46 H 4.602633 5.585727 4.437703 5.914292 3.810956 47 H 2.673017 8.952838 7.771414 9.058208 8.129105 48 H 2.673021 8.063404 6.671897 8.275760 6.063575 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621772 2.399862 0.000000 40 H 4.995303 6.212457 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296627 42 H 6.210648 6.993532 4.582499 5.349884 4.205969 43 H 6.844189 5.659184 6.596724 8.270926 9.355823 44 H 7.145235 8.296225 3.771421 4.611082 6.599770 45 H 7.949044 6.662842 7.476484 9.249032 11.191681 46 H 5.522651 4.943114 4.327226 5.919787 9.460113 47 H 9.684759 8.462140 8.848602 10.690277 13.295989 48 H 7.829884 7.198169 6.429647 8.000168 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429066 7.498152 0.000000 44 H 5.515671 4.167306 9.335136 0.000000 45 H 11.601649 9.297555 2.271414 10.387040 0.000000 46 H 8.400222 7.998511 4.771078 7.636439 4.294261 47 H 13.148883 11.253791 4.707469 11.655026 2.462723 48 H 10.447391 10.229900 6.321824 9.306468 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465763180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2309 1083. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000399 -0.000003138 -0.000001815 2 9 0.000000259 -0.000002414 -0.000000576 3 9 -0.000000111 0.000001233 -0.000000307 4 8 -0.000000173 0.000001407 0.000000550 5 7 -0.000000108 -0.000001097 0.000002798 6 7 0.000000081 -0.000000229 -0.000001361 7 7 -0.000000235 0.000000272 0.000003689 8 7 -0.000000210 -0.000001252 0.000004783 9 7 -0.000000243 0.000002736 0.000000100 10 6 -0.000000009 0.000000019 0.000000091 11 6 0.000000163 -0.000000458 -0.000001662 12 6 0.000000027 -0.000001379 0.000001268 13 6 -0.000000036 0.000000335 -0.000000056 14 6 0.000000080 0.000001045 -0.000002823 15 6 0.000000270 -0.000001037 -0.000001607 16 6 0.000000131 -0.000000869 -0.000000351 17 6 -0.000000200 0.000001907 0.000000187 18 6 0.000000154 -0.000001138 -0.000001345 19 6 0.000000036 -0.000000633 -0.000000492 20 6 -0.000000208 0.000002234 0.000000118 21 6 -0.000000017 -0.000002050 0.000003471 22 6 0.000000334 -0.000002721 -0.000001541 23 6 -0.000000031 0.000000957 -0.000000179 24 6 0.000000105 -0.000000291 -0.000001012 25 6 -0.000000266 0.000000079 0.000004751 26 6 0.000000196 -0.000001147 -0.000001250 27 6 -0.000000105 0.000001346 -0.000000501 28 6 0.000000111 -0.000000324 -0.000001077 29 6 -0.000000099 0.000002119 -0.000000159 30 6 -0.000000012 0.000001288 -0.000000460 31 6 -0.000000345 0.000002044 -0.000000063 32 1 0.000000262 -0.000001428 -0.000002114 33 1 0.000000024 -0.000001401 0.000001541 34 1 0.000000187 -0.000002571 0.000000813 35 1 -0.000000035 0.000001988 -0.000002383 36 1 0.000000050 0.000001489 -0.000002890 37 1 0.000000194 0.000000673 -0.000004041 38 1 -0.000000234 0.000001533 0.000001741 39 1 -0.000000300 0.000002878 0.000000458 40 1 0.000000202 -0.000001617 -0.000000697 41 1 -0.000000333 0.000003440 0.000000303 42 1 0.000000097 -0.000003114 0.000002938 43 1 0.000000450 -0.000003695 -0.000001630 44 1 -0.000000467 0.000001044 0.000005753 45 1 0.000000318 -0.000002375 -0.000001729 46 1 -0.000000167 0.000001941 -0.000000301 47 1 0.000000155 -0.000000984 -0.000001165 48 1 -0.000000341 0.000003352 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005753 RMS 0.000001583 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 0.000000031 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 83 DE= 1.55D-11 DEPred=-7.67D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00258 0.00340 0.00489 0.00568 Eigenvalues --- 0.00915 0.00982 0.01278 0.01447 0.01512 Eigenvalues --- 0.01663 0.01854 0.01953 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02258 Eigenvalues --- 0.02272 0.02274 0.02283 0.02340 0.02494 Eigenvalues --- 0.02507 0.02672 0.02801 0.02922 0.04037 Eigenvalues --- 0.04881 0.05154 0.05243 0.05576 0.05645 Eigenvalues --- 0.05677 0.05741 0.06017 0.06671 0.07053 Eigenvalues --- 0.07704 0.08311 0.08384 0.09265 0.12565 Eigenvalues --- 0.14452 0.14883 0.15781 0.15951 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16010 Eigenvalues --- 0.16017 0.16081 0.16202 0.16301 0.17108 Eigenvalues --- 0.17728 0.19576 0.20598 0.21381 0.22067 Eigenvalues --- 0.22467 0.22751 0.23402 0.23935 0.24045 Eigenvalues --- 0.24379 0.24531 0.24909 0.24965 0.25044 Eigenvalues --- 0.25347 0.25688 0.25978 0.26928 0.27716 Eigenvalues --- 0.28248 0.29140 0.29556 0.30731 0.31584 Eigenvalues --- 0.32651 0.32976 0.34017 0.34175 0.34475 Eigenvalues --- 0.34564 0.34579 0.34688 0.34975 0.35223 Eigenvalues --- 0.35457 0.35476 0.35505 0.35551 0.35630 Eigenvalues --- 0.35692 0.35731 0.35926 0.36089 0.36290 Eigenvalues --- 0.37122 0.39916 0.40747 0.42452 0.42519 Eigenvalues --- 0.43006 0.43278 0.44553 0.45977 0.46335 Eigenvalues --- 0.46736 0.46836 0.47383 0.47547 0.47640 Eigenvalues --- 0.48069 0.48755 0.49847 0.50672 0.52661 Eigenvalues --- 0.53157 0.53271 0.54713 0.56938 0.60936 Eigenvalues --- 0.63761 0.65777 1.29397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.93145547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66757 0.33243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 -0.00000 -0.00000 -0.00000 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0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.264362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560148 2.612002 2 9 0 -3.552211 -0.911032 1.745662 3 9 0 -6.943074 -0.983043 -1.477806 4 8 0 -0.785010 0.298135 -1.230230 5 7 0 -2.192984 2.003644 0.779018 6 7 0 1.566531 -1.041453 0.239808 7 7 0 -1.985874 2.739946 -0.332037 8 7 0 -3.815944 3.469112 0.763773 9 7 0 8.688776 0.796584 -1.724859 10 6 0 -1.505401 -0.183543 -0.122291 11 6 0 -0.868996 -1.543429 0.285284 12 6 0 -1.379013 0.831674 1.039055 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780943 -2.493034 -0.912058 15 6 0 0.495679 -1.356663 0.897389 16 6 0 -3.934028 -0.757212 0.457709 17 6 0 -3.423580 -0.245654 -1.802504 18 6 0 2.664846 -0.936503 1.069395 19 6 0 -5.270649 -0.959324 0.161963 20 6 0 -4.756600 -0.439915 -2.153061 21 6 0 -3.293477 2.441133 1.410263 22 6 0 2.410087 -1.179614 2.391555 23 6 0 -5.655597 -0.793379 -1.159920 24 6 0 3.969121 -0.574430 0.483276 25 6 0 -2.982711 3.607690 -0.296094 26 6 0 5.153929 -0.668057 1.225160 27 6 0 4.027195 -0.127065 -0.842702 28 6 0 6.370076 -0.314313 0.662830 29 6 0 5.239211 0.227658 -1.415833 30 6 0 6.414215 0.136003 -0.662040 31 6 0 7.674195 0.501956 -1.251089 32 1 0 -1.523722 -1.975475 1.049588 33 1 0 -0.333120 1.138592 1.117539 34 1 0 -1.706389 0.406856 1.987939 35 1 0 -0.117201 -2.072665 -1.668205 36 1 0 -1.769029 -2.648661 -1.351129 37 1 0 -0.384583 -3.459316 -0.593070 38 1 0 -1.019291 1.235610 -1.346959 39 1 0 -2.698136 0.024345 -2.560903 40 1 0 -5.980149 -1.232959 0.932570 41 1 0 -5.100872 -0.322021 -3.173288 42 1 0 -3.660540 1.989038 2.321206 43 1 0 3.088548 -1.148529 3.231063 44 1 0 -3.105055 4.364411 -1.057473 45 1 0 5.132284 -1.031783 2.246768 46 1 0 3.108899 -0.059929 -1.414119 47 1 0 7.285553 -0.389842 1.238625 48 1 0 5.282083 0.576206 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972942 3.358160 6.047884 2.988014 0.000000 6 N 2.561387 5.337240 8.681416 3.079814 4.867989 7 N 5.886521 4.483290 6.304543 2.865531 1.348880 8 N 7.040632 4.496590 5.884327 4.818475 2.186739 9 N 9.346853 12.837532 15.734765 9.499776 11.231166 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568453 2.873866 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152847 6.369616 2.809248 5.007366 15 C 1.745486 4.159756 7.817684 2.984172 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638402 18 C 2.535675 6.253782 9.939945 4.325981 5.685710 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597847 21 C 5.815142 3.378824 5.778017 4.225761 1.341996 22 C 1.715946 6.003192 10.123843 5.050714 5.824231 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633961 11.094539 5.128278 6.686215 25 C 7.007677 4.991187 6.177034 4.081134 2.086264 26 C 4.701166 8.725070 12.399303 6.498728 7.830336 27 C 4.971841 8.047461 11.021926 4.846472 6.772040 28 C 6.076209 9.999019 13.500721 7.426576 8.872002 29 C 6.289649 9.411736 12.242454 6.027492 7.950410 30 C 6.757453 10.306453 13.428883 7.223432 8.924607 31 C 8.191466 11.705095 14.694256 8.461686 10.185167 32 H 2.791066 2.394228 6.061519 3.303417 4.044071 33 H 3.270002 3.867564 7.411386 2.534283 2.078943 34 H 3.209290 2.280917 6.431646 3.349234 2.061067 35 H 4.397431 4.980278 6.914916 2.501696 5.187877 36 H 4.821212 3.973564 5.437009 3.109101 5.134316 37 H 3.894856 4.690127 7.066009 3.832069 5.915816 38 H 5.159958 4.537407 6.326985 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915082 40 H 6.945646 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430033 42 H 5.669829 2.958613 5.834448 4.872425 2.128915 43 H 2.452485 6.809001 11.083062 6.082797 6.621427 44 H 7.964803 5.990644 6.595630 4.684768 3.126946 45 H 4.427669 8.699778 12.636815 6.990891 8.063973 46 H 4.900802 7.421521 10.094471 3.914659 6.097389 47 H 6.778662 10.862129 14.497748 8.467735 9.786862 48 H 7.115445 9.888874 12.361821 6.193090 8.263571 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939139 13.027038 0.000000 10 C 3.209968 2.970124 4.411984 10.365815 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555769 12 C 3.581010 2.426866 3.601457 10.440346 1.547696 13 C 4.646238 3.295227 4.151509 11.791663 1.531796 14 C 2.990739 5.401145 6.896871 10.057724 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080334 4.239037 12.903994 2.561977 17 C 5.450280 3.625339 4.532021 12.157363 2.550762 18 C 1.380407 6.091756 7.842415 6.862884 4.402048 19 C 6.838116 4.971758 4.699935 14.195381 3.854831 20 C 6.787463 4.593971 4.967217 13.508901 3.841881 21 C 6.092459 2.198801 1.321991 12.494316 3.526310 22 C 2.315317 6.488866 7.938752 7.763515 4.758426 23 C 7.360701 5.161070 5.025311 14.443274 4.321192 24 C 2.459639 6.863803 8.777024 5.388013 5.521766 25 C 6.526663 1.322102 1.355286 12.089967 4.072603 26 C 3.738953 8.063259 9.888764 4.831451 6.811539 27 C 2.839507 6.681133 8.776564 4.833391 5.579588 28 C 4.876651 8.952104 10.866439 3.508777 7.915596 29 C 4.223785 7.725805 9.861720 3.509797 6.879835 30 C 5.069494 8.800620 10.853511 2.596070 7.944417 31 C 6.473673 9.958424 12.036901 1.157859 9.274108 32 H 3.328334 4.935349 5.914347 10.939698 2.141181 33 H 3.021868 2.719780 4.205536 9.465242 2.158579 34 H 3.983161 3.302077 3.914871 11.045190 2.200462 35 H 2.745699 5.332777 7.092708 9.261805 2.808155 36 H 4.029908 5.488411 6.788948 11.017035 2.767011 37 H 3.216612 6.408052 7.849737 10.085607 3.494075 38 H 3.793326 2.056059 4.155116 9.725334 1.936520 39 H 5.212225 3.584640 4.916237 11.443648 2.722620 40 H 7.580829 5.773858 5.178971 15.045209 4.715652 41 H 7.524698 5.210716 5.614640 13.910558 4.717539 42 H 6.390491 3.226154 2.154151 13.049835 3.916045 43 H 3.357917 7.318858 8.664994 7.727042 5.768929 44 H 7.261544 2.101835 2.150317 12.339742 4.910941 45 H 4.091769 8.458389 10.125616 5.636078 7.098649 46 H 2.465311 5.913283 8.071604 5.653778 4.793315 47 H 5.842041 9.910697 11.762663 3.486958 8.898063 48 H 4.859230 7.871165 10.070622 3.488244 7.212931 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491655 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413634 5.877776 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818157 2.436562 4.643408 6.142646 21 C 4.797960 2.528503 3.431330 6.004333 5.389248 22 C 3.914220 4.497979 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168416 6.510607 24 C 4.938171 5.557748 7.015992 5.309530 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178058 26 C 6.158350 6.705458 8.313999 6.566654 4.720266 27 C 5.220261 5.804074 7.018264 5.359180 4.124492 28 C 7.352376 7.842399 9.418106 7.639645 5.970767 29 C 6.583368 7.084645 8.291877 6.625572 5.510188 30 C 7.534127 8.007002 9.407915 7.664505 6.299916 31 C 8.917968 9.344199 10.716220 8.976317 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024632 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568125 4.905855 40 H 5.161323 5.044254 3.425975 5.658815 6.477104 41 H 5.600209 5.738212 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750799 6.231778 5.522239 43 H 4.949314 5.355857 7.154965 5.826329 3.494613 44 H 6.457982 4.455882 4.798664 7.242044 7.036864 45 H 6.334395 6.879537 8.581731 6.861464 4.839884 46 H 4.573007 5.191760 6.164975 4.615510 3.722030 47 H 8.290735 8.752521 10.406924 8.609135 6.866846 48 H 7.054399 7.520003 8.542398 6.965632 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398100 4.190183 6.857567 4.126811 4.810244 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116281 25 C 4.530518 4.160757 7.376256 5.128557 4.793549 26 C 9.120740 9.105979 2.508359 10.482702 10.472966 27 C 8.091306 7.513278 2.483405 9.388925 8.886505 28 C 10.315658 10.099421 3.779041 11.669335 11.478150 29 C 9.414268 8.684324 3.762842 10.693713 10.045167 30 C 10.446904 9.911031 4.266838 11.764980 11.284588 31 C 11.800693 11.136589 5.705032 13.103474 12.499014 32 H 2.764789 3.838772 4.315548 3.982449 4.802750 33 H 4.122619 4.471436 3.646387 5.449181 5.723258 34 H 2.942623 4.212122 4.664336 4.231380 5.212359 35 H 4.562685 3.779967 4.065108 5.580955 4.942163 36 H 3.396571 2.952240 5.333822 4.171888 3.800952 37 H 4.583019 4.585396 4.292714 5.540187 5.537589 38 H 3.965332 2.860467 4.912200 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330061 4.696274 7.080701 3.993447 5.207708 43 H 7.560502 8.280084 2.212982 8.906814 9.541345 44 H 5.404998 4.680729 8.118806 5.875285 5.197063 45 H 9.245222 9.498285 2.735605 10.610027 10.839688 46 H 7.320708 6.546650 2.670843 8.573783 7.909266 47 H 11.252723 11.133499 4.656008 12.615138 12.510775 48 H 9.752985 8.767695 4.633069 10.977092 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758941 8.821417 0.000000 24 C 7.918223 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221104 8.150185 0.000000 26 C 9.003333 3.025036 11.070238 1.401045 9.316713 27 C 8.078597 3.766075 9.710873 1.400617 7.961530 28 C 10.076478 4.406672 12.172458 2.421670 10.187064 29 C 9.257054 4.947784 10.945540 2.421382 8.959823 30 C 10.190552 5.204646 12.115775 2.791944 10.024407 31 C 11.451334 6.618714 13.392892 4.230154 11.141241 32 H 4.771640 4.231917 4.832356 5.696926 5.925474 33 H 3.247463 3.810824 6.103122 4.673972 3.887819 34 H 2.644020 4.430030 5.190936 5.953012 4.134143 35 H 6.319816 4.864810 5.706904 4.855060 6.508477 36 H 5.987924 5.799206 4.310922 6.371330 6.459725 37 H 6.876795 4.681368 5.933981 5.332526 7.535320 38 H 3.771934 5.618757 5.064297 5.613401 3.253629 39 H 4.686732 7.215975 3.373129 7.353766 4.248612 40 H 4.576609 8.516310 2.162656 9.981157 5.824614 41 H 5.648951 9.387089 2.140922 9.782584 5.311072 42 H 1.081176 6.848198 4.882656 8.255973 3.151150 43 H 7.545278 1.079838 9.791166 2.941994 8.480721 44 H 3.134362 8.546859 5.754872 8.764133 1.080414 45 H 9.151739 2.730051 11.315509 2.161486 9.687311 46 H 7.431209 4.028050 8.798804 2.145880 7.197855 47 H 10.952614 5.071801 13.167734 3.406368 11.125325 48 H 9.584105 5.889881 11.097356 3.406282 9.060901 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148989 8.075958 7.527905 8.390403 33 H 5.777826 4.945379 6.873902 6.188590 7.049724 34 H 6.985789 6.416509 8.216161 7.736869 8.546342 35 H 6.174893 4.652186 7.114091 5.834923 6.967782 36 H 7.647706 6.341384 8.703461 7.575805 8.671486 37 H 6.463142 5.534438 7.556041 6.774790 7.691212 38 H 6.953301 5.251494 7.813083 6.339524 7.545546 39 H 8.744633 6.942998 9.630141 8.022094 9.308764 40 H 11.152238 10.223577 12.387281 11.555190 12.571280 41 H 11.163648 9.422911 12.095392 10.502767 11.794634 42 H 9.271264 8.578431 10.424438 9.811905 10.669310 43 H 2.918956 4.303488 4.249725 5.302158 5.278857 44 H 9.937151 8.431398 10.706447 9.320296 10.423641 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374533 3.334601 0.000000 34 H 9.924501 2.566976 1.782948 0.000000 35 H 8.216357 3.061723 4.256661 4.694777 0.000000 36 H 9.955444 2.505354 4.743358 4.526530 1.777876 37 H 9.003809 2.489528 4.906077 4.832811 1.774883 38 H 8.724916 4.038434 2.560077 3.504351 3.444075 39 H 10.465609 4.291174 4.512846 4.671384 3.443194 40 H 13.936262 4.519376 6.127594 4.697639 6.468639 41 H 12.945120 5.776036 6.578454 6.220292 5.492450 42 H 11.977017 4.679783 3.639203 2.536350 6.705825 43 H 6.621325 5.168724 4.626631 5.191917 5.927367 44 H 11.451999 6.865455 4.777050 5.185850 7.122936 45 H 4.587883 6.828339 5.988015 6.993149 6.630802 46 H 4.602632 5.585727 4.437706 5.914295 3.810956 47 H 2.673017 8.952837 7.771419 9.058213 8.129103 48 H 2.673021 8.063404 6.671902 8.275764 6.063574 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621773 2.399862 0.000000 40 H 4.995300 6.212455 5.991677 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296627 42 H 6.210645 6.993530 4.582498 5.349881 4.205967 43 H 6.844189 5.659185 6.596722 8.270925 9.355825 44 H 7.145234 8.296225 3.771420 4.611079 6.599772 45 H 7.949042 6.662839 7.476485 9.249031 11.191682 46 H 5.522651 4.943113 4.327226 5.919786 9.460113 47 H 9.684758 8.462137 8.848603 10.690276 13.295990 48 H 7.829883 7.198168 6.429648 8.000167 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132293 0.000000 43 H 10.429066 7.498157 0.000000 44 H 5.515669 4.167306 9.335136 0.000000 45 H 11.601649 9.297562 2.271415 10.387043 0.000000 46 H 8.400221 7.998514 4.771077 7.636439 4.294261 47 H 13.148882 11.253800 4.707469 11.655030 2.462723 48 H 10.447389 10.229905 6.321824 9.306470 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465252633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 495 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 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 0.000000394 -0.000003091 -0.000001858 2 9 0.000000256 -0.000002399 -0.000000591 3 9 -0.000000128 0.000001243 -0.000000301 4 8 -0.000000174 0.000001402 0.000000550 5 7 -0.000000075 -0.000001136 0.000002821 6 7 0.000000060 -0.000000177 -0.000001349 7 7 -0.000000318 0.000000121 0.000003622 8 7 -0.000000192 -0.000001222 0.000004764 9 7 -0.000000240 0.000002767 0.000000111 10 6 -0.000000017 -0.000000011 0.000000115 11 6 0.000000146 -0.000000433 -0.000001654 12 6 0.000000034 -0.000001387 0.000001270 13 6 -0.000000068 0.000000332 -0.000000051 14 6 0.000000076 0.000001032 -0.000002825 15 6 0.000000232 -0.000001121 -0.000001597 16 6 0.000000143 -0.000000870 -0.000000369 17 6 -0.000000175 0.000001895 0.000000218 18 6 0.000000175 -0.000001122 -0.000001303 19 6 0.000000058 -0.000000613 -0.000000473 20 6 -0.000000207 0.000002229 0.000000100 21 6 0.000000049 -0.000001991 0.000003442 22 6 0.000000347 -0.000002777 -0.000001542 23 6 -0.000000039 0.000000953 -0.000000172 24 6 0.000000073 -0.000000296 -0.000001033 25 6 -0.000000302 0.000000178 0.000004846 26 6 0.000000260 -0.000001119 -0.000001231 27 6 -0.000000079 0.000001332 -0.000000564 28 6 0.000000118 -0.000000264 -0.000001143 29 6 -0.000000030 0.000002085 -0.000000112 30 6 0.000000012 0.000001304 -0.000000472 31 6 -0.000000434 0.000001994 -0.000000031 32 1 0.000000271 -0.000001418 -0.000002123 33 1 0.000000027 -0.000001398 0.000001540 34 1 0.000000194 -0.000002566 0.000000796 35 1 -0.000000030 0.000001989 -0.000002388 36 1 0.000000055 0.000001487 -0.000002891 37 1 0.000000195 0.000000672 -0.000004043 38 1 -0.000000237 0.000001543 0.000001731 39 1 -0.000000297 0.000002867 0.000000449 40 1 0.000000199 -0.000001607 -0.000000698 41 1 -0.000000338 0.000003436 0.000000293 42 1 0.000000107 -0.000003102 0.000002942 43 1 0.000000455 -0.000003696 -0.000001628 44 1 -0.000000469 0.000001029 0.000005755 45 1 0.000000311 -0.000002362 -0.000001703 46 1 -0.000000173 0.000001919 -0.000000307 47 1 0.000000130 -0.000000964 -0.000001158 48 1 -0.000000352 0.000003331 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001582 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 0.000000040 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 84 DE= -5.09D-11 DEPred=-1.26D-12 R= 4.03D+01 Trust test= 4.03D+01 RLast= 8.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00113 0.00271 0.00382 0.00520 0.00576 Eigenvalues --- 0.00915 0.00983 0.01282 0.01445 0.01513 Eigenvalues --- 0.01664 0.01856 0.01957 0.02091 0.02104 Eigenvalues --- 0.02147 0.02154 0.02186 0.02189 0.02199 Eigenvalues --- 0.02205 0.02210 0.02220 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02341 0.02497 Eigenvalues --- 0.02508 0.02680 0.02798 0.02927 0.04037 Eigenvalues --- 0.04875 0.05174 0.05236 0.05592 0.05644 Eigenvalues --- 0.05684 0.05738 0.06005 0.06679 0.07058 Eigenvalues --- 0.07691 0.08317 0.08386 0.09265 0.12564 Eigenvalues --- 0.14454 0.14871 0.15820 0.15953 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16010 Eigenvalues --- 0.16018 0.16082 0.16203 0.16305 0.17113 Eigenvalues --- 0.17723 0.19580 0.20604 0.21327 0.22064 Eigenvalues --- 0.22470 0.22754 0.23413 0.23958 0.24057 Eigenvalues --- 0.24383 0.24529 0.24911 0.24971 0.25055 Eigenvalues --- 0.25355 0.25688 0.25980 0.26928 0.27720 Eigenvalues --- 0.28232 0.29166 0.29547 0.30730 0.31580 Eigenvalues --- 0.32661 0.33169 0.33991 0.34176 0.34477 Eigenvalues --- 0.34562 0.34578 0.34684 0.34977 0.35215 Eigenvalues --- 0.35459 0.35478 0.35504 0.35554 0.35631 Eigenvalues --- 0.35690 0.35727 0.35926 0.36092 0.36301 Eigenvalues --- 0.37137 0.39858 0.40749 0.42471 0.42494 Eigenvalues --- 0.43009 0.43237 0.44575 0.45988 0.46346 Eigenvalues --- 0.46734 0.46842 0.47383 0.47549 0.47643 Eigenvalues --- 0.48070 0.48903 0.49842 0.50637 0.52665 Eigenvalues --- 0.53170 0.53282 0.54740 0.56941 0.60922 Eigenvalues --- 0.64034 0.65840 1.29414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.82299373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13327941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.657407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751444 -1.560171 2.611990 2 9 0 -3.552204 -0.911024 1.745665 3 9 0 -6.943086 -0.983024 -1.477782 4 8 0 -0.785015 0.298123 -1.230246 5 7 0 -2.192968 2.003639 0.779012 6 7 0 1.566528 -1.041463 0.239800 7 7 0 -1.985869 2.739936 -0.332048 8 7 0 -3.815914 3.469122 0.763790 9 7 0 8.688770 0.796617 -1.724836 10 6 0 -1.505401 -0.183551 -0.122301 11 6 0 -0.868999 -1.543440 0.285270 12 6 0 -1.379000 0.831665 1.039043 13 6 0 -2.976904 -0.398786 -0.489388 14 6 0 -0.780946 -2.493041 -0.912077 15 6 0 0.495675 -1.356679 0.897378 16 6 0 -3.934027 -0.757206 0.457714 17 6 0 -3.423590 -0.245658 -1.802504 18 6 0 2.664840 -0.936514 1.069391 19 6 0 -5.270651 -0.959310 0.161977 20 6 0 -4.756613 -0.439912 -2.153053 21 6 0 -3.293447 2.441140 1.410274 22 6 0 2.410078 -1.179632 2.391549 23 6 0 -5.655606 -0.793367 -1.159905 24 6 0 3.969116 -0.574432 0.483278 25 6 0 -2.982697 3.607690 -0.296091 26 6 0 5.153919 -0.668026 1.225174 27 6 0 4.027196 -0.127092 -0.842709 28 6 0 6.370065 -0.314274 0.662850 29 6 0 5.239212 0.227639 -1.415835 30 6 0 6.414210 0.136018 -0.662029 31 6 0 7.674190 0.501980 -1.251072 32 1 0 -1.523727 -1.975487 1.049571 33 1 0 -0.333105 1.138579 1.117518 34 1 0 -1.706371 0.406848 1.987929 35 1 0 -0.117200 -2.072672 -1.668219 36 1 0 -1.769031 -2.648662 -1.351151 37 1 0 -0.384591 -3.459326 -0.593091 38 1 0 -1.019294 1.235599 -1.346974 39 1 0 -2.698148 0.024335 -2.560907 40 1 0 -5.980148 -1.232939 0.932589 41 1 0 -5.100890 -0.322019 -3.173277 42 1 0 -3.660500 1.989050 2.321224 43 1 0 3.088537 -1.148550 3.231059 44 1 0 -3.105046 4.364410 -1.057470 45 1 0 5.132269 -1.031730 2.246790 46 1 0 3.108905 -0.059981 -1.414136 47 1 0 7.285537 -0.389776 1.238655 48 1 0 5.282088 0.576168 -2.441612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437713 0.000000 3 F 8.732990 4.679090 0.000000 4 O 4.536158 4.239742 6.294796 0.000000 5 N 4.972938 3.358154 6.047884 2.988015 0.000000 6 N 2.561387 5.337233 8.681419 3.079818 4.867978 7 N 5.886524 4.483281 6.304534 2.865530 1.348880 8 N 7.040624 4.496588 5.884340 4.818482 2.186739 9 N 9.346853 12.837518 15.734773 9.499775 11.231135 10 C 3.803259 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349563 2.386460 3.818173 12 C 3.568449 2.873864 6.370758 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827551 14 C 3.954429 4.152859 6.369627 2.809243 5.007367 15 C 1.745486 4.159750 7.817683 2.984177 4.305177 16 C 5.219128 1.352134 3.584909 3.725481 3.279753 17 C 6.216640 3.612307 3.610541 2.754134 3.638405 18 C 2.535675 6.253769 9.939945 4.325986 5.685694 19 C 6.529106 2.337405 2.342309 4.862134 4.316472 20 C 7.368806 4.107621 2.351941 4.143653 4.597849 21 C 5.815131 3.378823 5.778031 4.225766 1.341996 22 C 1.715946 6.003176 10.123836 5.050721 5.824219 23 C 7.474321 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633948 11.094542 5.128282 6.686194 25 C 7.007676 4.991180 6.177033 4.081138 2.086264 26 C 4.701166 8.725052 12.399303 6.498727 7.830300 27 C 4.971842 8.047455 11.021934 4.846480 6.772033 28 C 6.076209 9.999001 13.500723 7.426575 8.871965 29 C 6.289650 9.411728 12.242464 6.027497 7.950398 30 C 6.757453 10.306439 13.428889 7.223433 8.924580 31 C 8.191466 11.705081 14.694264 8.461686 10.185138 32 H 2.791065 2.394232 6.061513 3.303417 4.044074 33 H 3.270006 3.867562 7.411386 2.534282 2.078943 34 H 3.209278 2.280916 6.431647 3.349234 2.061067 35 H 4.397430 4.980289 6.914934 2.501692 5.187876 36 H 4.821213 3.973583 5.437024 3.109091 5.134318 37 H 3.894857 4.690138 7.066018 3.832065 5.915816 38 H 5.159965 4.537404 6.326983 0.973331 2.547001 39 H 6.416324 4.488972 4.495267 2.346423 3.915088 40 H 6.945632 2.580627 2.607603 5.831930 4.984150 41 H 8.321788 5.190506 2.589462 4.773545 5.430036 42 H 5.669812 2.958619 5.834470 4.872431 2.128915 43 H 2.452485 6.808983 11.083052 6.082804 6.621414 44 H 7.964804 5.990636 6.595625 4.684772 3.126946 45 H 4.427669 8.699757 12.636812 6.990889 8.063928 46 H 4.900804 7.421521 10.094482 3.914673 6.097399 47 H 6.778661 10.862108 14.497748 8.467732 9.786816 48 H 7.115446 9.888870 12.361834 6.193097 8.263568 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042061 2.254249 0.000000 9 N 7.613453 10.939117 13.026998 0.000000 10 C 3.209966 2.970122 4.411989 10.365808 0.000000 11 C 2.487135 4.469428 5.834301 10.043274 1.555769 12 C 3.580996 2.426866 3.601457 10.440319 1.547696 13 C 4.646238 3.295222 4.151519 11.791661 1.531796 14 C 2.990742 5.401141 6.896880 10.057731 2.546041 15 C 1.295568 4.944876 6.472712 8.867892 2.533827 16 C 5.512205 4.080324 4.239042 12.903988 2.561977 17 C 5.450284 3.625335 4.532038 12.157370 2.550762 18 C 1.380407 6.091749 7.842397 6.862884 4.402044 19 C 6.838116 4.971748 4.699941 14.195379 3.854831 20 C 6.787468 4.593965 4.967235 13.508912 3.841881 21 C 6.092445 2.198801 1.321991 12.494275 3.526315 22 C 2.315317 6.488864 7.938734 7.763515 4.758424 23 C 7.360703 5.161061 5.025324 14.443280 4.321192 24 C 2.459640 6.863792 8.776999 5.388013 5.521761 25 C 6.526657 1.322102 1.355286 12.089938 4.072605 26 C 3.738955 8.063232 9.888719 4.831451 6.811530 27 C 2.839504 6.681136 8.776558 4.833390 5.579588 28 C 4.876653 8.952076 10.866391 3.508777 7.915587 29 C 4.223784 7.725803 9.861708 3.509797 6.879833 30 C 5.069494 8.800603 10.853478 2.596069 7.944411 31 C 6.473673 9.958403 12.036864 1.157859 9.274102 32 H 3.328334 4.935349 5.914352 10.939698 2.141181 33 H 3.021850 2.719782 4.205534 9.465207 2.158578 34 H 3.983143 3.302077 3.914870 11.045157 2.200462 35 H 2.745701 5.332774 7.092717 9.261811 2.808156 36 H 4.029910 5.488404 6.788960 11.017041 2.767010 37 H 3.216619 6.408049 7.849745 10.085622 3.494075 38 H 3.793328 2.056058 4.155122 9.725328 1.936520 39 H 5.212231 3.584640 4.916256 11.443660 2.722620 40 H 7.580827 5.773847 5.178974 15.045204 4.715652 41 H 7.524704 5.210712 5.614661 13.910574 4.717539 42 H 6.390474 3.226154 2.154151 13.049788 3.916052 43 H 3.357917 7.318856 8.664973 7.727043 5.768927 44 H 7.261541 2.101835 2.150317 12.339717 4.910942 45 H 4.091774 8.458355 10.125559 5.636077 7.098638 46 H 2.465306 5.913304 8.071620 5.653777 4.793320 47 H 5.842043 9.910660 11.762602 3.486958 8.898052 48 H 4.859227 7.871172 10.070622 3.488244 7.212931 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885017 3.859985 2.489017 0.000000 16 C 3.168959 3.064411 1.393396 3.851152 4.491651 17 C 3.545275 3.662699 1.395439 3.581503 4.887163 18 C 3.670317 4.413618 5.877773 4.268774 2.216169 19 C 4.441953 4.372846 2.449436 4.864501 5.826597 20 C 4.719823 4.818158 2.436562 4.643414 6.142647 21 C 4.797964 2.528503 3.431341 6.004342 5.389242 22 C 3.914220 4.497967 6.158661 4.777198 2.434920 23 C 5.055961 5.075969 2.789396 5.168426 6.510606 24 C 4.938172 5.557727 7.015991 5.309535 3.584436 25 C 5.598199 3.472857 4.011141 6.515065 6.178057 26 C 6.158353 6.705426 8.313994 6.566669 4.720268 27 C 5.220259 5.804064 7.018267 5.359175 4.124491 28 C 7.352378 7.842367 9.418101 7.639658 5.970769 29 C 6.583367 7.084631 8.291880 6.625569 5.510187 30 C 7.534128 8.006978 9.407914 7.664512 6.299917 31 C 8.917969 9.344173 10.716219 8.976324 7.720203 32 H 1.095212 2.810901 2.639338 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184314 2.638494 34 H 2.721004 1.089966 2.898345 4.204260 3.024621 35 H 2.159029 4.166123 3.517021 1.090422 2.733231 36 H 2.170126 4.240027 2.695094 1.092390 3.442963 37 H 2.162588 4.697373 4.012199 1.092042 2.723507 38 H 3.226432 2.446555 2.690521 3.761476 3.748619 39 H 3.728864 3.918109 2.132587 3.568121 4.905858 40 H 5.161325 5.044252 3.425975 5.658830 6.477101 41 H 5.600207 5.738214 3.423518 5.337442 6.997306 42 H 4.941262 2.861603 3.750814 6.231790 5.522230 43 H 4.949314 5.355845 7.154960 5.826330 3.494613 44 H 6.457983 4.455882 4.798664 7.242045 7.036865 45 H 6.334401 6.879500 8.581724 6.861485 4.839888 46 H 4.573002 5.191763 6.164983 4.615493 3.722028 47 H 8.290739 8.752484 10.406917 8.609153 6.866848 48 H 7.054395 7.519996 8.542404 6.965623 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629582 6.767130 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391966 8.106091 2.427626 0.000000 21 C 3.398107 4.190198 6.857545 4.126820 4.810261 22 C 6.645738 7.245280 1.368252 8.000821 8.518336 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905298 7.744998 1.475048 9.253359 9.116286 25 C 4.530515 4.160764 7.376246 5.128552 4.793554 26 C 9.120730 9.105981 2.508359 10.482694 10.472969 27 C 8.091305 7.513287 2.483405 9.388926 8.886515 28 C 10.315648 10.099424 3.779041 11.669328 11.478155 29 C 9.414267 8.684334 3.762843 10.693715 10.045179 30 C 10.446898 9.911038 4.266838 11.764978 11.284597 31 C 11.800687 11.136596 5.705032 13.103472 12.499023 32 H 2.764788 3.838765 4.315548 3.982446 4.802743 33 H 4.122619 4.471436 3.646368 5.449180 5.723259 34 H 2.942624 4.212124 4.664313 4.231381 5.212361 35 H 4.562698 3.779977 4.065109 5.580971 4.942177 36 H 3.396587 2.952239 5.333825 4.171906 3.800956 37 H 4.583028 4.585396 4.292721 5.540197 5.537591 38 H 3.965330 2.860466 4.912203 5.016831 4.174284 39 H 3.354143 1.083668 6.547056 3.872909 2.149220 40 H 2.153703 3.871879 8.651150 1.082637 3.412787 41 H 3.838627 2.167530 8.870423 3.399835 1.083183 42 H 3.330076 4.696294 7.080674 3.993465 5.207731 43 H 7.560489 8.280083 2.212982 8.906801 9.541342 44 H 5.404992 4.680734 8.118800 5.875278 5.197064 45 H 9.245209 9.498285 2.735606 10.610016 10.839689 46 H 7.320713 6.546663 2.670844 8.573790 7.909280 47 H 11.252711 11.133500 4.656008 12.615128 12.510778 48 H 9.752987 8.767707 4.633069 10.977097 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.826646 0.000000 23 C 4.758955 8.821411 0.000000 24 C 7.918195 2.537394 9.766435 0.000000 25 C 2.090236 7.695706 5.221103 8.150170 0.000000 26 C 9.003286 3.025034 11.070236 1.401045 9.316679 27 C 8.078586 3.766077 9.710880 1.400617 7.961532 28 C 10.076429 4.406671 12.172458 2.421670 10.187027 29 C 9.257037 4.947786 10.945547 2.421382 8.959819 30 C 10.190516 5.204647 12.115779 2.791944 10.024384 31 C 11.451295 6.618714 13.392897 4.230154 11.141214 32 H 4.771647 4.231917 4.832351 5.696926 5.925476 33 H 3.247460 3.810815 6.103121 4.673946 3.887819 34 H 2.644019 4.430009 5.190938 5.952986 4.134143 35 H 6.319823 4.864810 5.706920 4.855064 6.508480 36 H 5.987937 5.799207 4.310935 6.371333 6.459727 37 H 6.876802 4.681373 5.933988 5.332536 7.535322 38 H 3.771939 5.618763 5.064295 5.613401 3.253633 39 H 4.686748 7.215978 3.373129 7.353774 4.248623 40 H 4.576615 8.516296 2.162656 9.981151 5.824607 41 H 5.648969 9.387090 2.140922 9.782593 5.311079 42 H 1.081176 6.848169 4.882679 8.255939 3.151150 43 H 7.545253 1.079838 9.791157 2.941995 8.480713 44 H 3.134362 8.546855 5.754868 8.764122 1.080414 45 H 9.151681 2.730047 11.315504 2.161486 9.687267 46 H 7.431218 4.028054 8.798814 2.145880 7.197878 47 H 10.952554 5.071798 13.167732 3.406368 11.125278 48 H 9.584099 5.889883 11.097367 3.406282 9.060908 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806706 6.148987 8.075961 7.527904 8.390404 33 H 5.777788 4.945365 6.873863 6.188571 7.049693 34 H 6.985751 6.416494 8.216123 7.736850 8.546312 35 H 6.174905 4.652179 7.114103 5.834919 6.967787 36 H 7.647719 6.341378 8.703474 7.575801 8.671492 37 H 6.463167 5.534434 7.556065 6.774789 7.691225 38 H 6.953293 5.251502 7.813074 6.339528 7.545542 39 H 8.744640 6.943010 9.630149 8.022108 9.308775 40 H 11.152227 10.223576 12.387271 11.555190 12.571275 41 H 11.163656 9.422925 12.095402 10.502783 11.794648 42 H 9.271211 8.578415 10.424382 9.811883 10.669269 43 H 2.918952 4.303492 4.249723 5.302162 5.278859 44 H 9.937121 8.431405 10.706414 9.320297 10.423622 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374500 3.334608 0.000000 34 H 9.924469 2.566983 1.782948 0.000000 35 H 8.216362 3.061722 4.256652 4.694774 0.000000 36 H 9.955450 2.505354 4.743354 4.526535 1.777876 37 H 9.003823 2.489527 4.906074 4.832812 1.774883 38 H 8.724910 4.038435 2.560077 3.504352 3.444071 39 H 10.465621 4.291166 4.512847 4.671386 3.443199 40 H 13.936257 4.519375 6.127593 4.697639 6.468656 41 H 12.945135 5.776028 6.578454 6.220295 5.492463 42 H 11.976972 4.679793 3.639198 2.536350 6.705834 43 H 6.621326 5.168723 4.626624 5.191895 5.927367 44 H 11.451977 6.865456 4.777051 5.185850 7.122939 45 H 4.587882 6.828346 5.987972 6.993105 6.630821 46 H 4.602632 5.585722 4.437708 5.914292 3.810936 47 H 2.673017 8.952842 7.771374 9.058169 8.129119 48 H 2.673021 8.063400 6.671889 8.275751 6.063564 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955958 4.797239 0.000000 39 H 3.077610 4.621768 2.399863 0.000000 40 H 4.995322 6.212468 5.991674 4.955479 0.000000 41 H 4.453616 6.224431 4.735081 2.503623 4.296627 42 H 6.210665 6.993541 4.582503 5.349900 4.205982 43 H 6.844191 5.659189 6.596729 8.270929 9.355807 44 H 7.145233 8.296226 3.771423 4.611089 6.599762 45 H 7.949062 6.662874 7.476473 9.249036 11.191668 46 H 5.522634 4.943093 4.327246 5.919802 9.460117 47 H 9.684775 8.462168 8.848590 10.690283 13.295977 48 H 7.829873 7.198159 6.429658 8.000183 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132317 0.000000 43 H 10.429065 7.498122 0.000000 44 H 5.515674 4.167305 9.335132 0.000000 45 H 11.601654 9.297497 2.271404 10.387002 0.000000 46 H 8.400237 7.998517 4.771083 7.636467 4.294261 47 H 13.148891 11.253733 4.707465 11.654986 2.462723 48 H 10.447408 10.229893 6.321829 9.306484 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618530 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469915503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 822 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000436 -0.000003193 -0.000001785 2 9 0.000000307 -0.000002437 -0.000000529 3 9 -0.000000044 0.000001238 -0.000000286 4 8 -0.000000153 0.000001437 0.000000561 5 7 -0.000000093 -0.000001085 0.000002744 6 7 0.000000034 -0.000000264 -0.000001294 7 7 -0.000000317 0.000000410 0.000003758 8 7 -0.000000301 -0.000001299 0.000004820 9 7 -0.000000279 0.000002698 0.000000102 10 6 0.000000017 0.000000119 -0.000000024 11 6 0.000000219 -0.000000556 -0.000001641 12 6 0.000000012 -0.000001389 0.000001279 13 6 0.000000086 0.000000323 -0.000000005 14 6 0.000000090 0.000001053 -0.000002799 15 6 0.000000263 -0.000000934 -0.000001688 16 6 0.000000062 -0.000000870 -0.000000371 17 6 -0.000000270 0.000001908 0.000000102 18 6 0.000000217 -0.000001124 -0.000001344 19 6 0.000000008 -0.000000639 -0.000000502 20 6 -0.000000189 0.000002223 0.000000150 21 6 -0.000000100 -0.000002015 0.000003529 22 6 0.000000305 -0.000002643 -0.000001603 23 6 -0.000000090 0.000000953 -0.000000218 24 6 0.000000227 -0.000000311 -0.000000958 25 6 -0.000000050 -0.000000003 0.000004623 26 6 0.000000045 -0.000001119 -0.000001308 27 6 -0.000000128 0.000001300 -0.000000401 28 6 0.000000031 -0.000000425 -0.000000818 29 6 -0.000000360 0.000002129 -0.000000304 30 6 -0.000000104 0.000001253 -0.000000425 31 6 0.000000021 0.000002179 -0.000000207 32 1 0.000000243 -0.000001422 -0.000002072 33 1 0.000000053 -0.000001427 0.000001536 34 1 0.000000181 -0.000002565 0.000000835 35 1 -0.000000048 0.000001984 -0.000002375 36 1 0.000000023 0.000001486 -0.000002914 37 1 0.000000177 0.000000662 -0.000004030 38 1 -0.000000264 0.000001496 0.000001751 39 1 -0.000000305 0.000002893 0.000000465 40 1 0.000000200 -0.000001616 -0.000000707 41 1 -0.000000326 0.000003434 0.000000314 42 1 0.000000107 -0.000003128 0.000002941 43 1 0.000000445 -0.000003718 -0.000001633 44 1 -0.000000486 0.000001045 0.000005767 45 1 0.000000340 -0.000002368 -0.000001751 46 1 -0.000000145 0.000001947 -0.000000309 47 1 0.000000207 -0.000000981 -0.000001168 48 1 -0.000000305 0.000003362 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000050 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 85 DE= 2.91D-11 DEPred=-7.66D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00143 0.00265 0.00361 0.00495 0.00570 Eigenvalues --- 0.00913 0.00988 0.01276 0.01447 0.01513 Eigenvalues --- 0.01662 0.01855 0.01956 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02340 0.02495 Eigenvalues --- 0.02507 0.02688 0.02800 0.02913 0.04038 Eigenvalues --- 0.04884 0.05175 0.05241 0.05587 0.05645 Eigenvalues --- 0.05659 0.05739 0.05995 0.06668 0.07053 Eigenvalues --- 0.07700 0.08322 0.08385 0.09265 0.12565 Eigenvalues --- 0.14474 0.14928 0.15802 0.15952 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16017 0.16085 0.16203 0.16309 0.17109 Eigenvalues --- 0.17718 0.19629 0.20608 0.21390 0.22063 Eigenvalues --- 0.22469 0.22751 0.23410 0.23955 0.24044 Eigenvalues --- 0.24373 0.24533 0.24909 0.24969 0.25048 Eigenvalues --- 0.25351 0.25707 0.25978 0.26923 0.27742 Eigenvalues --- 0.28282 0.29134 0.29552 0.30738 0.31592 Eigenvalues --- 0.32643 0.33055 0.34000 0.34169 0.34476 Eigenvalues --- 0.34565 0.34578 0.34682 0.34974 0.35222 Eigenvalues --- 0.35456 0.35477 0.35506 0.35552 0.35633 Eigenvalues --- 0.35691 0.35729 0.35923 0.36091 0.36301 Eigenvalues --- 0.37119 0.39868 0.40742 0.42482 0.42520 Eigenvalues --- 0.43003 0.43265 0.44568 0.45991 0.46335 Eigenvalues --- 0.46733 0.46843 0.47381 0.47546 0.47639 Eigenvalues --- 0.48060 0.48909 0.49842 0.50645 0.52652 Eigenvalues --- 0.53134 0.53316 0.54731 0.56943 0.60936 Eigenvalues --- 0.63864 0.65813 1.29376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.29944621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42896193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02887 -0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 0.00000 -0.00001 -0.00001 -1.02101 D11 1.05514 -0.00000 0.00000 -0.00001 -0.00001 1.05513 D12 3.12547 -0.00000 0.00000 -0.00001 -0.00001 3.12546 D13 1.96441 -0.00000 0.00000 -0.00002 -0.00002 1.96439 D14 -2.24264 -0.00000 0.00000 -0.00002 -0.00002 -2.24266 D15 -0.17231 -0.00000 0.00000 -0.00002 -0.00002 -0.17233 D16 -0.02049 0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01884 0.00000 0.00000 0.00001 0.00001 -3.01883 D19 0.12906 0.00000 0.00000 0.00001 0.00001 0.12907 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13812 0.00000 0.00000 0.00001 0.00001 3.13813 D22 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91946 -0.00000 0.00000 -0.00001 -0.00001 -0.91947 D31 1.23169 -0.00000 0.00000 -0.00001 -0.00001 1.23168 D32 -3.00158 0.00000 0.00000 -0.00001 -0.00001 -3.00159 D33 -2.98547 -0.00000 0.00000 -0.00001 -0.00001 -2.98548 D34 -0.83432 -0.00000 0.00000 -0.00001 -0.00001 -0.83433 D35 1.21559 -0.00000 0.00000 -0.00001 -0.00001 1.21558 D36 1.17445 -0.00000 0.00000 -0.00001 -0.00001 1.17444 D37 -2.95759 -0.00000 0.00000 -0.00001 -0.00001 -2.95760 D38 -0.90767 -0.00000 0.00000 -0.00001 -0.00001 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10460 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05886 -0.00000 0.00000 -0.00000 -0.00000 -1.05886 D58 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 -0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 0.00000 0.00000 -0.00000 -0.00000 1.86226 D64 -1.28020 -0.00000 0.00000 -0.00000 -0.00000 -1.28021 D65 -2.25863 0.00000 0.00000 -0.00000 -0.00000 -2.25863 D66 0.88208 -0.00000 0.00000 -0.00001 -0.00001 0.88208 D67 -0.17268 0.00000 0.00000 -0.00000 -0.00000 -0.17268 D68 2.96803 -0.00000 0.00000 -0.00001 -0.00001 2.96803 D69 0.00817 -0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D86 -3.12600 -0.00000 0.00000 0.00000 0.00000 -3.12599 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95435 0.00000 0.00000 0.00006 0.00006 -2.95429 D90 0.18742 0.00000 0.00000 0.00006 0.00006 0.18748 D91 0.19612 0.00000 0.00000 0.00006 0.00006 0.19618 D92 -2.94530 0.00000 0.00000 0.00006 0.00006 -2.94523 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.885258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560140 2.612006 2 9 0 -3.552210 -0.911028 1.745665 3 9 0 -6.943074 -0.983045 -1.477800 4 8 0 -0.785010 0.298129 -1.230232 5 7 0 -2.192982 2.003646 0.779010 6 7 0 1.566531 -1.041454 0.239809 7 7 0 -1.985872 2.739944 -0.332047 8 7 0 -3.815945 3.469110 0.763757 9 7 0 8.688775 0.796591 -1.724855 10 6 0 -1.505401 -0.183544 -0.122291 11 6 0 -0.868996 -1.543429 0.285289 12 6 0 -1.379012 0.831676 1.039052 13 6 0 -2.976901 -0.398787 -0.489385 14 6 0 -0.780944 -2.493039 -0.912051 15 6 0 0.495679 -1.356662 0.897392 16 6 0 -3.934027 -0.757211 0.457712 17 6 0 -3.423581 -0.245659 -1.802503 18 6 0 2.664846 -0.936502 1.069395 19 6 0 -5.270648 -0.959323 0.161967 20 6 0 -4.756601 -0.439920 -2.153059 21 6 0 -3.293478 2.441135 1.410252 22 6 0 2.410087 -1.179608 2.391557 23 6 0 -5.655597 -0.793380 -1.159916 24 6 0 3.969121 -0.574430 0.483277 25 6 0 -2.982710 3.607686 -0.296109 26 6 0 5.153933 -0.668091 1.225149 27 6 0 4.027190 -0.127030 -0.842690 28 6 0 6.370080 -0.314346 0.662820 29 6 0 5.239206 0.227695 -1.415820 30 6 0 6.414214 0.136007 -0.662038 31 6 0 7.674195 0.501961 -1.251086 32 1 0 -1.523722 -1.975473 1.049594 33 1 0 -0.333118 1.138594 1.117534 34 1 0 -1.706388 0.406862 1.987937 35 1 0 -0.117202 -2.072674 -1.668198 36 1 0 -1.769030 -2.648665 -1.351121 37 1 0 -0.384586 -3.459321 -0.593059 38 1 0 -1.019290 1.235604 -1.346963 39 1 0 -2.698137 0.024337 -2.560903 40 1 0 -5.980148 -1.232955 0.932576 41 1 0 -5.100874 -0.322029 -3.173285 42 1 0 -3.660542 1.989043 2.321195 43 1 0 3.088549 -1.148517 3.231064 44 1 0 -3.105054 4.364404 -1.057492 45 1 0 5.132291 -1.031848 2.246746 46 1 0 3.108891 -0.059868 -1.414098 47 1 0 7.285561 -0.389902 1.238606 48 1 0 5.282074 0.576272 -2.441582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536151 4.239742 6.294796 0.000000 5 N 4.972941 3.358161 6.047883 2.988014 0.000000 6 N 2.561388 5.337239 8.681416 3.079813 4.867989 7 N 5.886520 4.483291 6.304543 2.865531 1.348881 8 N 7.040633 4.496589 5.884318 4.818473 2.186739 9 N 9.346851 12.837530 15.734766 9.499775 11.231161 10 C 3.803259 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568452 2.873866 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152845 6.369616 2.809248 5.007366 15 C 1.745486 4.159754 7.817684 2.984172 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253780 9.939945 4.325980 5.685709 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815142 3.378823 5.778011 4.225759 1.341996 22 C 1.715946 6.003190 10.123843 5.050713 5.824231 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633960 11.094539 5.128278 6.686214 25 C 7.007677 4.991187 6.177029 4.081133 2.086264 26 C 4.701166 8.725072 12.399304 6.498732 7.830351 27 C 4.971839 8.047455 11.021925 4.846464 6.772019 28 C 6.076208 9.999021 13.500722 7.426579 8.872014 29 C 6.289647 9.411730 12.242454 6.027485 7.950390 30 C 6.757451 10.306450 13.428883 7.223431 8.924602 31 C 8.191465 11.705093 14.694257 8.461685 10.185162 32 H 2.791066 2.394226 6.061519 3.303417 4.044071 33 H 3.270002 3.867564 7.411385 2.534283 2.078944 34 H 3.209290 2.280918 6.431645 3.349234 2.061067 35 H 4.397431 4.980278 6.914917 2.501697 5.187878 36 H 4.821213 3.973562 5.437009 3.109100 5.134315 37 H 3.894857 4.690124 7.066008 3.832069 5.915816 38 H 5.159957 4.537407 6.326985 0.973331 2.546999 39 H 6.416324 4.488972 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669829 2.958611 5.834440 4.872423 2.128915 43 H 2.452486 6.809000 11.083062 6.082796 6.621425 44 H 7.964803 5.990645 6.595625 4.684767 3.126946 45 H 4.427669 8.699783 12.636814 6.990898 8.064000 46 H 4.900801 7.421512 10.094470 3.914643 6.097350 47 H 6.778661 10.862133 14.497749 8.467742 9.786883 48 H 7.115443 9.888866 12.361820 6.193080 8.263539 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939133 13.027032 0.000000 10 C 3.209967 2.970124 4.411982 10.365814 0.000000 11 C 2.487135 4.469430 5.834295 10.043274 1.555770 12 C 3.581010 2.426866 3.601457 10.440342 1.547696 13 C 4.646237 3.295228 4.151504 11.791662 1.531796 14 C 2.990739 5.401146 6.896868 10.057728 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080335 4.239033 12.903993 2.561977 17 C 5.450280 3.625338 4.532014 12.157363 2.550762 18 C 1.380407 6.091755 7.842416 6.862884 4.402047 19 C 6.838116 4.971759 4.699929 14.195381 3.854831 20 C 6.787463 4.593970 4.967209 13.508903 3.841881 21 C 6.092459 2.198801 1.321991 12.494311 3.526308 22 C 2.315317 6.488865 7.938753 7.763513 4.758426 23 C 7.360701 5.161070 5.025303 14.443275 4.321192 24 C 2.459640 6.863801 8.777023 5.388012 5.521765 25 C 6.526662 1.322102 1.355286 12.089960 4.072602 26 C 3.738950 8.063274 9.888783 4.831451 6.811542 27 C 2.839510 6.681109 8.776541 4.833390 5.579582 28 C 4.876649 8.952116 10.866455 3.508777 7.915599 29 C 4.223788 7.725782 9.861698 3.509797 6.879829 30 C 5.069494 8.800615 10.853507 2.596070 7.944416 31 C 6.473674 9.958418 12.036896 1.157859 9.274107 32 H 3.328334 4.935350 5.914345 10.939698 2.141181 33 H 3.021867 2.719779 4.205537 9.465237 2.158578 34 H 3.983161 3.302077 3.914871 11.045186 2.200462 35 H 2.745699 5.332778 7.092706 9.261810 2.808156 36 H 4.029908 5.488410 6.788943 11.017040 2.767010 37 H 3.216614 6.408052 7.849734 10.085615 3.494075 38 H 3.793324 2.056058 4.155114 9.725331 1.936520 39 H 5.212225 3.584639 4.916230 11.443650 2.722621 40 H 7.580829 5.773859 5.178967 15.045209 4.715652 41 H 7.524698 5.210715 5.614631 13.910560 4.717539 42 H 6.390491 3.226154 2.154151 13.049831 3.916043 43 H 3.357917 7.318855 8.664994 7.727038 5.768928 44 H 7.261543 2.101835 2.150317 12.339735 4.910940 45 H 4.091764 8.458418 10.125651 5.636078 7.098655 46 H 2.465318 5.913238 8.071561 5.653778 4.793302 47 H 5.842038 9.910719 11.762690 3.486958 8.898068 48 H 4.859234 7.871128 10.070584 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413634 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449437 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431326 6.004331 5.389248 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557747 7.015992 5.309531 3.584436 25 C 5.598197 3.472857 4.011137 6.515060 6.178057 26 C 6.158347 6.705469 8.314001 6.566645 4.720264 27 C 5.220265 5.804058 7.018259 5.359195 4.124495 28 C 7.352374 7.842407 9.418108 7.639638 5.970765 29 C 6.583372 7.084631 8.291873 6.625586 5.510189 30 C 7.534128 8.006999 9.407914 7.664509 6.299916 31 C 8.917969 9.344196 10.716220 8.976321 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638498 34 H 2.721005 1.089966 2.898344 4.204260 3.024633 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446554 2.690523 3.761481 3.748614 39 H 3.728868 3.918106 2.132587 3.568126 4.905856 40 H 5.161323 5.044253 3.425975 5.658815 6.477104 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941255 2.861602 3.750795 6.231775 5.522239 43 H 4.949314 5.355855 7.154965 5.826330 3.494613 44 H 6.457981 4.455882 4.798662 7.242042 7.036864 45 H 6.334388 6.879558 8.581735 6.861445 4.839879 46 H 4.573014 5.191730 6.164967 4.615538 3.722034 47 H 8.290732 8.752536 10.406928 8.609123 6.866844 48 H 7.054404 7.519981 8.542393 6.965653 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398096 4.190177 6.857568 4.126807 4.810238 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530517 4.160753 7.376255 5.128554 4.793544 26 C 9.120742 9.105980 2.508358 10.482704 10.472967 27 C 8.091301 7.513275 2.483405 9.388922 8.886504 28 C 10.315660 10.099423 3.779040 11.669336 11.478152 29 C 9.414264 8.684323 3.762842 10.693711 10.045167 30 C 10.446903 9.911032 4.266837 11.764980 11.284589 31 C 11.800692 11.136589 5.705032 13.103474 12.499015 32 H 2.764789 3.838773 4.315548 3.982449 4.802751 33 H 4.122619 4.471435 3.646386 5.449180 5.723258 34 H 2.942623 4.212122 4.664336 4.231380 5.212358 35 H 4.562685 3.779969 4.065107 5.580956 4.942165 36 H 3.396570 2.952240 5.333822 4.171887 3.800952 37 H 4.583017 4.585397 4.292715 5.540185 5.537589 38 H 3.965332 2.860467 4.912198 5.016834 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330057 4.696268 7.080702 3.993441 5.207702 43 H 7.560501 8.280084 2.212981 8.906814 9.541345 44 H 5.404997 4.680725 8.118806 5.875283 5.197057 45 H 9.245226 9.498287 2.735604 10.610029 10.839688 46 H 7.320700 6.546645 2.670844 8.573778 7.909264 47 H 11.252727 11.133502 4.656008 12.615140 12.510777 48 H 9.752979 8.767692 4.633069 10.977088 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758935 8.821417 0.000000 24 C 7.918223 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221099 8.150184 0.000000 26 C 9.003350 3.025037 11.070239 1.401045 9.316731 27 C 8.078576 3.766072 9.710872 1.400616 7.961505 28 C 10.076491 4.406672 12.172459 2.421670 10.187079 29 C 9.257034 4.947781 10.945539 2.421381 8.959799 30 C 10.190549 5.204644 12.115775 2.791943 10.024403 31 C 11.451329 6.618712 13.392893 4.230154 11.141235 32 H 4.771639 4.231917 4.832357 5.696926 5.925473 33 H 3.247464 3.810824 6.103121 4.673970 3.887819 34 H 2.644020 4.430030 5.190936 5.953011 4.134144 35 H 6.319815 4.864809 5.706905 4.855061 6.508476 36 H 5.987920 5.799206 4.310921 6.371330 6.459722 37 H 6.876793 4.681370 5.933980 5.332529 7.535318 38 H 3.771932 5.618755 5.064298 5.613399 3.253627 39 H 4.686727 7.215975 3.373129 7.353766 4.248607 40 H 4.576605 8.516309 2.162656 9.981157 5.824613 41 H 5.648944 9.387090 2.140922 9.782585 5.311066 42 H 1.081176 6.848199 4.882649 8.255973 3.151150 43 H 7.545278 1.079838 9.791166 2.941992 8.480720 44 H 3.134362 8.546859 5.754868 8.764132 1.080414 45 H 9.151771 2.730054 11.315509 2.161485 9.687344 46 H 7.431170 4.028046 8.798801 2.145881 7.197809 47 H 10.952638 5.071802 13.167736 3.406368 11.125351 48 H 9.584071 5.889877 11.097354 3.406282 9.060860 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148993 8.075955 7.527909 8.390403 33 H 5.777840 4.945359 6.873912 6.188571 7.049720 34 H 6.985798 6.416495 8.216168 7.736856 8.546339 35 H 6.174883 4.652202 7.114084 5.834938 6.967785 36 H 7.647697 6.341398 8.703455 7.575817 8.671490 37 H 6.463130 5.534461 7.556032 6.774811 7.691218 38 H 6.953309 5.251478 7.813089 6.339510 7.545543 39 H 8.744635 6.942996 9.630143 8.022093 9.308765 40 H 11.152239 10.223574 12.387282 11.555188 12.571280 41 H 11.163649 9.422911 12.095394 10.502768 11.794635 42 H 9.271281 8.578412 10.424451 9.811887 10.669308 43 H 2.918958 4.303482 4.249726 5.302152 5.278854 44 H 9.937169 8.431372 10.706463 9.320270 10.423636 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374528 3.334602 0.000000 34 H 9.924497 2.566977 1.782948 0.000000 35 H 8.216361 3.061722 4.256662 4.694777 0.000000 36 H 9.955448 2.505354 4.743357 4.526530 1.777876 37 H 9.003816 2.489527 4.906078 4.832811 1.774883 38 H 8.724912 4.038435 2.560076 3.504351 3.444076 39 H 10.465611 4.291175 4.512845 4.671384 3.443197 40 H 13.936262 4.519376 6.127593 4.697639 6.468639 41 H 12.945122 5.776037 6.578453 6.220292 5.492452 42 H 11.977013 4.679781 3.639204 2.536351 6.705823 43 H 6.621321 5.168724 4.626629 5.191916 5.927367 44 H 11.451993 6.865454 4.777050 5.185851 7.122935 45 H 4.587883 6.828331 5.988042 6.993168 6.630783 46 H 4.602633 5.585734 4.437668 5.914270 3.810988 47 H 2.673017 8.952833 7.771437 9.058227 8.129091 48 H 2.673021 8.063409 6.671873 8.275744 6.063598 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797243 0.000000 39 H 3.077621 4.621774 2.399863 0.000000 40 H 4.995300 6.212453 5.991677 4.955479 0.000000 41 H 4.453617 6.224430 4.735082 2.503623 4.296627 42 H 6.210641 6.993527 4.582496 5.349876 4.205961 43 H 6.844190 5.659187 6.596720 8.270925 9.355824 44 H 7.145231 8.296223 3.771419 4.611074 6.599770 45 H 7.949024 6.662811 7.476499 9.249033 11.191684 46 H 5.522676 4.943153 4.327196 5.919782 9.460108 47 H 9.684746 8.462120 8.848614 10.690279 13.295993 48 H 7.829904 7.198200 6.429626 8.000165 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429066 7.498158 0.000000 44 H 5.515663 4.167306 9.335134 0.000000 45 H 11.601648 9.297593 2.271426 10.387078 0.000000 46 H 8.400220 7.998479 4.771070 7.636391 4.294261 47 H 13.148884 11.253823 4.707472 11.655057 2.462724 48 H 10.447389 10.229875 6.321816 9.306426 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468158181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3618 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000381 -0.000003138 -0.000001823 2 9 0.000000228 -0.000002405 -0.000000584 3 9 -0.000000106 0.000001234 -0.000000309 4 8 -0.000000204 0.000001382 0.000000598 5 7 -0.000000102 -0.000001150 0.000002733 6 7 0.000000064 -0.000000197 -0.000001242 7 7 -0.000000289 0.000000109 0.000003668 8 7 -0.000000221 -0.000001234 0.000004784 9 7 -0.000000297 0.000002748 0.000000135 10 6 0.000000004 0.000000006 0.000000056 11 6 0.000000099 -0.000000378 -0.000001672 12 6 0.000000104 -0.000001356 0.000001279 13 6 -0.000000099 0.000000353 -0.000000021 14 6 0.000000086 0.000001009 -0.000002836 15 6 0.000000276 -0.000001081 -0.000001678 16 6 0.000000168 -0.000000871 -0.000000375 17 6 -0.000000188 0.000001908 0.000000224 18 6 0.000000175 -0.000001107 -0.000001342 19 6 0.000000088 -0.000000627 -0.000000464 20 6 -0.000000187 0.000002235 0.000000102 21 6 0.000000046 -0.000001951 0.000003409 22 6 0.000000383 -0.000002775 -0.000001586 23 6 -0.000000086 0.000000952 -0.000000196 24 6 0.000000071 -0.000000305 -0.000001015 25 6 -0.000000272 0.000000145 0.000004885 26 6 0.000000199 -0.000001106 -0.000001278 27 6 -0.000000097 0.000001308 -0.000000524 28 6 0.000000060 -0.000000340 -0.000000958 29 6 -0.000000160 0.000002071 -0.000000162 30 6 -0.000000105 0.000001297 -0.000000460 31 6 -0.000000129 0.000002060 -0.000000177 32 1 0.000000261 -0.000001417 -0.000002109 33 1 0.000000024 -0.000001390 0.000001558 34 1 0.000000167 -0.000002583 0.000000794 35 1 -0.000000026 0.000002002 -0.000002386 36 1 0.000000064 0.000001476 -0.000002883 37 1 0.000000205 0.000000673 -0.000004046 38 1 -0.000000246 0.000001545 0.000001721 39 1 -0.000000280 0.000002879 0.000000452 40 1 0.000000197 -0.000001615 -0.000000697 41 1 -0.000000342 0.000003440 0.000000297 42 1 0.000000082 -0.000003117 0.000002922 43 1 0.000000446 -0.000003696 -0.000001615 44 1 -0.000000473 0.000001030 0.000005765 45 1 0.000000334 -0.000002326 -0.000001693 46 1 -0.000000155 0.000001917 -0.000000304 47 1 0.000000174 -0.000000949 -0.000001165 48 1 -0.000000321 0.000003337 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000026 Search for a local minimum. Step number 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 86 DE= 4.55D-12 DEPred=-1.89D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00275 0.00376 0.00507 0.00569 Eigenvalues --- 0.00912 0.00987 0.01285 0.01447 0.01513 Eigenvalues --- 0.01664 0.01855 0.01956 0.02091 0.02104 Eigenvalues --- 0.02147 0.02154 0.02187 0.02189 0.02199 Eigenvalues --- 0.02205 0.02211 0.02222 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02341 0.02496 Eigenvalues --- 0.02507 0.02687 0.02799 0.02928 0.04038 Eigenvalues --- 0.04882 0.05178 0.05238 0.05599 0.05645 Eigenvalues --- 0.05697 0.05741 0.06011 0.06697 0.07057 Eigenvalues --- 0.07693 0.08327 0.08387 0.09266 0.12571 Eigenvalues --- 0.14487 0.14988 0.15828 0.15956 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16017 0.16084 0.16205 0.16316 0.17112 Eigenvalues --- 0.17714 0.19663 0.20623 0.21435 0.22069 Eigenvalues --- 0.22476 0.22758 0.23413 0.23963 0.24054 Eigenvalues --- 0.24384 0.24528 0.24911 0.24972 0.25052 Eigenvalues --- 0.25356 0.25707 0.25979 0.26933 0.27734 Eigenvalues --- 0.28319 0.29182 0.29551 0.30749 0.31588 Eigenvalues --- 0.32675 0.33196 0.33988 0.34183 0.34480 Eigenvalues --- 0.34565 0.34579 0.34687 0.34976 0.35223 Eigenvalues --- 0.35458 0.35478 0.35506 0.35555 0.35633 Eigenvalues --- 0.35693 0.35729 0.35925 0.36091 0.36309 Eigenvalues --- 0.37135 0.39880 0.40754 0.42477 0.42526 Eigenvalues --- 0.43007 0.43298 0.44586 0.45998 0.46354 Eigenvalues --- 0.46731 0.46849 0.47382 0.47555 0.47639 Eigenvalues --- 0.48057 0.48982 0.49841 0.50637 0.52666 Eigenvalues --- 0.53150 0.53317 0.54742 0.56946 0.60958 Eigenvalues --- 0.64047 0.65862 1.29403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.54458804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50917 0.49083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.087382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560146 2.612002 2 9 0 -3.552211 -0.911033 1.745662 3 9 0 -6.943074 -0.983042 -1.477805 4 8 0 -0.785010 0.298134 -1.230230 5 7 0 -2.192984 2.003644 0.779017 6 7 0 1.566531 -1.041454 0.239807 7 7 0 -1.985874 2.739945 -0.332038 8 7 0 -3.815942 3.469112 0.763774 9 7 0 8.688776 0.796585 -1.724857 10 6 0 -1.505401 -0.183543 -0.122291 11 6 0 -0.868996 -1.543429 0.285284 12 6 0 -1.379013 0.831673 1.039055 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780943 -2.493035 -0.912058 15 6 0 0.495679 -1.356664 0.897389 16 6 0 -3.934028 -0.757213 0.457709 17 6 0 -3.423581 -0.245654 -1.802505 18 6 0 2.664846 -0.936503 1.069394 19 6 0 -5.270649 -0.959324 0.161963 20 6 0 -4.756600 -0.439914 -2.153061 21 6 0 -3.293476 2.441134 1.410264 22 6 0 2.410086 -1.179613 2.391555 23 6 0 -5.655597 -0.793378 -1.159920 24 6 0 3.969121 -0.574430 0.483276 25 6 0 -2.982710 3.607690 -0.296094 26 6 0 5.153929 -0.668058 1.225159 27 6 0 4.027195 -0.127064 -0.842702 28 6 0 6.370076 -0.314314 0.662830 29 6 0 5.239211 0.227659 -1.415833 30 6 0 6.414215 0.136004 -0.662040 31 6 0 7.674195 0.501957 -1.251088 32 1 0 -1.523722 -1.975475 1.049588 33 1 0 -0.333119 1.138591 1.117538 34 1 0 -1.706389 0.406855 1.987938 35 1 0 -0.117201 -2.072667 -1.668205 36 1 0 -1.769029 -2.648661 -1.351129 37 1 0 -0.384585 -3.459318 -0.593070 38 1 0 -1.019291 1.235609 -1.346960 39 1 0 -2.698136 0.024345 -2.560903 40 1 0 -5.980149 -1.232959 0.932571 41 1 0 -5.100873 -0.322021 -3.173288 42 1 0 -3.660538 1.989039 2.321207 43 1 0 3.088547 -1.148526 3.231063 44 1 0 -3.105055 4.364410 -1.057474 45 1 0 5.132284 -1.031785 2.246767 46 1 0 3.108899 -0.059928 -1.414119 47 1 0 7.285553 -0.389843 1.238625 48 1 0 5.282083 0.576208 -2.441603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972939 3.358160 6.047884 2.988014 0.000000 6 N 2.561387 5.337240 8.681416 3.079814 4.867989 7 N 5.886519 4.483290 6.304542 2.865531 1.348880 8 N 7.040630 4.496591 5.884328 4.818476 2.186739 9 N 9.346853 12.837532 15.734766 9.499776 11.231165 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568451 2.873866 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152846 6.369616 2.809248 5.007367 15 C 1.745486 4.159755 7.817684 2.984172 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253781 9.939945 4.325980 5.685709 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597846 21 C 5.815140 3.378825 5.778018 4.225761 1.341996 22 C 1.715946 6.003191 10.123843 5.050713 5.824229 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633961 11.094540 5.128278 6.686214 25 C 7.007675 4.991188 6.177033 4.081135 2.086264 26 C 4.701166 8.725069 12.399303 6.498728 7.830336 27 C 4.971840 8.047461 11.021926 4.846472 6.772039 28 C 6.076209 9.999019 13.500722 7.426576 8.872002 29 C 6.289649 9.411735 12.242455 6.027492 7.950409 30 C 6.757452 10.306452 13.428883 7.223432 8.924606 31 C 8.191466 11.705095 14.694257 8.461687 10.185166 32 H 2.791066 2.394227 6.061519 3.303417 4.044071 33 H 3.270000 3.867564 7.411386 2.534283 2.078944 34 H 3.209288 2.280917 6.431645 3.349234 2.061067 35 H 4.397432 4.980278 6.914917 2.501697 5.187878 36 H 4.821213 3.973563 5.437009 3.109101 5.134316 37 H 3.894858 4.690125 7.066009 3.832069 5.915816 38 H 5.159956 4.537407 6.326984 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915082 40 H 6.945645 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430032 42 H 5.669826 2.958616 5.834450 4.872426 2.128915 43 H 2.452485 6.809000 11.083061 6.082796 6.621425 44 H 7.964801 5.990645 6.595629 4.684769 3.126946 45 H 4.427669 8.699778 12.636814 6.990891 8.063973 46 H 4.900802 7.421521 10.094472 3.914659 6.097388 47 H 6.778661 10.862129 14.497748 8.467735 9.786862 48 H 7.115445 9.888874 12.361821 6.193090 8.263570 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939139 13.027036 0.000000 10 C 3.209968 2.970124 4.411984 10.365815 0.000000 11 C 2.487135 4.469430 5.834297 10.043274 1.555770 12 C 3.581010 2.426866 3.601457 10.440346 1.547696 13 C 4.646238 3.295227 4.151510 11.791663 1.531796 14 C 2.990739 5.401145 6.896872 10.057725 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080333 4.239038 12.903994 2.561977 17 C 5.450280 3.625338 4.532022 12.157363 2.550762 18 C 1.380407 6.091755 7.842414 6.862884 4.402047 19 C 6.838116 4.971757 4.699936 14.195381 3.854831 20 C 6.787463 4.593969 4.967218 13.508902 3.841881 21 C 6.092459 2.198801 1.321991 12.494314 3.526310 22 C 2.315317 6.488864 7.938750 7.763514 4.758426 23 C 7.360701 5.161068 5.025311 14.443275 4.321192 24 C 2.459640 6.863803 8.777023 5.388013 5.521766 25 C 6.526663 1.322102 1.355286 12.089966 4.072603 26 C 3.738953 8.063259 9.888764 4.831451 6.811538 27 C 2.839507 6.681132 8.776563 4.833390 5.579588 28 C 4.876651 8.952104 10.866438 3.508777 7.915596 29 C 4.223786 7.725804 9.861719 3.509797 6.879835 30 C 5.069494 8.800620 10.853510 2.596070 7.944417 31 C 6.473673 9.958423 12.036899 1.157859 9.274108 32 H 3.328334 4.935349 5.914347 10.939698 2.141181 33 H 3.021867 2.719780 4.205536 9.465241 2.158578 34 H 3.983161 3.302077 3.914871 11.045189 2.200462 35 H 2.745699 5.332778 7.092709 9.261806 2.808155 36 H 4.029908 5.488410 6.788948 11.017036 2.767011 37 H 3.216613 6.408052 7.849738 10.085610 3.494075 38 H 3.793326 2.056058 4.155116 9.725334 1.936520 39 H 5.212225 3.584639 4.916237 11.443649 2.722620 40 H 7.580829 5.773857 5.178972 15.045209 4.715652 41 H 7.524698 5.210715 5.614641 13.910559 4.717539 42 H 6.390491 3.226154 2.154151 13.049833 3.916046 43 H 3.357917 7.318856 8.664991 7.727041 5.768928 44 H 7.261544 2.101835 2.150317 12.339742 4.910941 45 H 4.091769 8.458390 10.125616 5.636078 7.098648 46 H 2.465312 5.913282 8.071603 5.653778 4.793315 47 H 5.842041 9.910697 11.762662 3.486958 8.898063 48 H 4.859230 7.871164 10.070621 3.488245 7.212931 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413633 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431331 6.004334 5.389248 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557747 7.015992 5.309531 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178058 26 C 6.158349 6.705457 8.313999 6.566655 4.720266 27 C 5.220262 5.804074 7.018264 5.359181 4.124493 28 C 7.352376 7.842398 9.418106 7.639645 5.970767 29 C 6.583369 7.084645 8.291877 6.625573 5.510188 30 C 7.534128 8.007002 9.407915 7.664506 6.299916 31 C 8.917969 9.344199 10.716220 8.976318 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024632 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761481 3.748615 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161323 5.044254 3.425975 5.658815 6.477104 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750800 6.231779 5.522239 43 H 4.949314 5.355855 7.154965 5.826329 3.494613 44 H 6.457982 4.455882 4.798664 7.242044 7.036864 45 H 6.334394 6.879537 8.581731 6.861464 4.839884 46 H 4.573007 5.191760 6.164975 4.615512 3.722031 47 H 8.290735 8.752521 10.406924 8.609135 6.866846 48 H 7.054399 7.520003 8.542399 6.965633 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190184 6.857566 4.126813 4.810245 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116281 25 C 4.530519 4.160757 7.376255 5.128557 4.793549 26 C 9.120740 9.105979 2.508359 10.482702 10.472966 27 C 8.091306 7.513278 2.483405 9.388925 8.886505 28 C 10.315658 10.099421 3.779041 11.669335 11.478151 29 C 9.414268 8.684325 3.762842 10.693714 10.045168 30 C 10.446904 9.911032 4.266838 11.764980 11.284589 31 C 11.800693 11.136589 5.705032 13.103474 12.499014 32 H 2.764789 3.838773 4.315548 3.982449 4.802750 33 H 4.122619 4.471436 3.646386 5.449180 5.723258 34 H 2.942623 4.212122 4.664336 4.231380 5.212359 35 H 4.562685 3.779968 4.065108 5.580956 4.942164 36 H 3.396570 2.952240 5.333823 4.171888 3.800952 37 H 4.583018 4.585397 4.292715 5.540186 5.537589 38 H 3.965332 2.860466 4.912199 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330064 4.696275 7.080700 3.993449 5.207710 43 H 7.560501 8.280084 2.212982 8.906813 9.541345 44 H 5.404998 4.680729 8.118805 5.875285 5.197062 45 H 9.245222 9.498285 2.735605 10.610026 10.839687 46 H 7.320708 6.546650 2.670843 8.573784 7.909267 47 H 11.252723 11.133499 4.656008 12.615138 12.510775 48 H 9.752985 8.767695 4.633069 10.977093 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918222 2.537393 9.766434 0.000000 25 C 2.090236 7.695711 5.221103 8.150184 0.000000 26 C 9.003332 3.025036 11.070238 1.401045 9.316712 27 C 8.078596 3.766074 9.710874 1.400617 7.961529 28 C 10.076476 4.406671 12.172458 2.421670 10.187063 29 C 9.257053 4.947783 10.945540 2.421382 8.959822 30 C 10.190551 5.204646 12.115775 2.791944 10.024406 31 C 11.451332 6.618714 13.392893 4.230154 11.141240 32 H 4.771640 4.231917 4.832357 5.696926 5.925474 33 H 3.247463 3.810822 6.103121 4.673971 3.887819 34 H 2.644020 4.430029 5.190936 5.953012 4.134143 35 H 6.319817 4.864810 5.706905 4.855061 6.508478 36 H 5.987925 5.799206 4.310922 6.371330 6.459725 37 H 6.876796 4.681370 5.933981 5.332528 7.535320 38 H 3.771934 5.618756 5.064297 5.613400 3.253629 39 H 4.686733 7.215974 3.373129 7.353766 4.248611 40 H 4.576610 8.516309 2.162656 9.981157 5.824614 41 H 5.648952 9.387089 2.140922 9.782585 5.311071 42 H 1.081176 6.848195 4.882659 8.255971 3.151150 43 H 7.545275 1.079838 9.791165 2.941994 8.480719 44 H 3.134362 8.546857 5.754871 8.764133 1.080414 45 H 9.151739 2.730051 11.315508 2.161486 9.687311 46 H 7.431208 4.028050 8.798804 2.145880 7.197854 47 H 10.952613 5.071800 13.167734 3.406368 11.125325 48 H 9.584103 5.889880 11.097357 3.406282 9.060900 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148989 8.075958 7.527906 8.390403 33 H 5.777825 4.945379 6.873902 6.188589 7.049723 34 H 6.985788 6.416509 8.216160 7.736868 8.546342 35 H 6.174893 4.652187 7.114091 5.834924 6.967783 36 H 7.647706 6.341385 8.703462 7.575806 8.671487 37 H 6.463143 5.534440 7.556042 6.774792 7.691214 38 H 6.953301 5.251493 7.813083 6.339524 7.545546 39 H 8.744634 6.942998 9.630141 8.022095 9.308764 40 H 11.152238 10.223577 12.387281 11.555191 12.571280 41 H 11.163648 9.422912 12.095393 10.502768 11.794634 42 H 9.271263 8.578430 10.424436 9.811904 10.669309 43 H 2.918955 4.303487 4.249725 5.302158 5.278857 44 H 9.937150 8.431397 10.706447 9.320295 10.423641 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374532 3.334601 0.000000 34 H 9.924500 2.566976 1.782948 0.000000 35 H 8.216358 3.061723 4.256661 4.694777 0.000000 36 H 9.955445 2.505354 4.743357 4.526530 1.777876 37 H 9.003811 2.489527 4.906077 4.832811 1.774883 38 H 8.724916 4.038435 2.560077 3.504352 3.444075 39 H 10.465610 4.291174 4.512846 4.671384 3.443196 40 H 13.936262 4.519376 6.127594 4.697639 6.468639 41 H 12.945121 5.776037 6.578453 6.220292 5.492451 42 H 11.977015 4.679784 3.639203 2.536350 6.705826 43 H 6.621325 5.168724 4.626629 5.191915 5.927367 44 H 11.451998 6.865455 4.777050 5.185850 7.122937 45 H 4.587883 6.828338 5.988015 6.993148 6.630802 46 H 4.602632 5.585728 4.437705 5.914295 3.810958 47 H 2.673017 8.952837 7.771418 9.058213 8.129103 48 H 2.673021 8.063404 6.671901 8.275764 6.063576 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797243 0.000000 39 H 3.077621 4.621774 2.399862 0.000000 40 H 4.995300 6.212454 5.991677 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296627 42 H 6.210646 6.993531 4.582498 5.349882 4.205969 43 H 6.844190 5.659187 6.596721 8.270925 9.355824 44 H 7.145234 8.296225 3.771420 4.611079 6.599772 45 H 7.949042 6.662839 7.476484 9.249031 11.191682 46 H 5.522652 4.943116 4.327226 5.919787 9.460113 47 H 9.684758 8.462138 8.848603 10.690276 13.295990 48 H 7.829885 7.198171 6.429648 8.000168 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429066 7.498153 0.000000 44 H 5.515668 4.167306 9.335133 0.000000 45 H 11.601649 9.297561 2.271415 10.387043 0.000000 46 H 8.400221 7.998513 4.771077 7.636438 4.294261 47 H 13.148882 11.253798 4.707469 11.655030 2.462723 48 H 10.447389 10.229904 6.321823 9.306469 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465672663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1285 586. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000385 -0.000003113 -0.000001894 2 9 0.000000251 -0.000002410 -0.000000571 3 9 -0.000000076 0.000001240 -0.000000296 4 8 -0.000000176 0.000001367 0.000000553 5 7 0.000000065 -0.000001297 0.000002818 6 7 0.000000142 -0.000000211 -0.000001301 7 7 -0.000000220 0.000000301 0.000003584 8 7 -0.000000085 -0.000001244 0.000004628 9 7 -0.000000212 0.000002755 0.000000090 10 6 0.000000063 -0.000000039 0.000000119 11 6 0.000000164 -0.000000408 -0.000001627 12 6 0.000000092 -0.000001428 0.000001281 13 6 -0.000000014 0.000000379 -0.000000027 14 6 0.000000074 0.000001035 -0.000002802 15 6 0.000000101 -0.000001103 -0.000001572 16 6 0.000000039 -0.000000900 -0.000000295 17 6 -0.000000244 0.000001912 0.000000114 18 6 0.000000278 -0.000001124 -0.000001254 19 6 0.000000064 -0.000000619 -0.000000518 20 6 -0.000000239 0.000002222 0.000000142 21 6 -0.000000152 -0.000001842 0.000003419 22 6 0.000000377 -0.000002728 -0.000001655 23 6 -0.000000042 0.000000954 -0.000000183 24 6 0.000000034 -0.000000290 -0.000001074 25 6 -0.000000483 0.000000137 0.000004956 26 6 0.000000155 -0.000001125 -0.000001312 27 6 -0.000000084 0.000001311 -0.000000427 28 6 0.000000109 -0.000000367 -0.000000935 29 6 -0.000000281 0.000002101 -0.000000198 30 6 -0.000000080 0.000001265 -0.000000396 31 6 -0.000000188 0.000002075 -0.000000144 32 1 0.000000268 -0.000001411 -0.000002138 33 1 0.000000018 -0.000001378 0.000001539 34 1 0.000000171 -0.000002572 0.000000799 35 1 -0.000000016 0.000002002 -0.000002407 36 1 0.000000042 0.000001478 -0.000002897 37 1 0.000000201 0.000000674 -0.000004046 38 1 -0.000000249 0.000001577 0.000001735 39 1 -0.000000274 0.000002877 0.000000449 40 1 0.000000213 -0.000001611 -0.000000703 41 1 -0.000000330 0.000003440 0.000000302 42 1 0.000000091 -0.000003154 0.000002969 43 1 0.000000442 -0.000003688 -0.000001630 44 1 -0.000000444 0.000000987 0.000005785 45 1 0.000000337 -0.000002378 -0.000001709 46 1 -0.000000142 0.000001957 -0.000000301 47 1 0.000000170 -0.000000984 -0.000001190 48 1 -0.000000315 0.000003375 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005785 RMS 0.000001584 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 0.000000038 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 87 DE= -2.14D-11 DEPred=-1.09D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00169 0.00263 0.00355 0.00494 0.00568 Eigenvalues --- 0.00913 0.00985 0.01277 0.01447 0.01513 Eigenvalues --- 0.01664 0.01855 0.01955 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02341 0.02494 Eigenvalues --- 0.02507 0.02687 0.02801 0.02913 0.04037 Eigenvalues --- 0.04883 0.05170 0.05243 0.05563 0.05638 Eigenvalues --- 0.05647 0.05736 0.05986 0.06665 0.07048 Eigenvalues --- 0.07698 0.08320 0.08384 0.09262 0.12569 Eigenvalues --- 0.14434 0.14898 0.15805 0.15950 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16017 0.16083 0.16204 0.16307 0.17107 Eigenvalues --- 0.17713 0.19598 0.20606 0.21338 0.22061 Eigenvalues --- 0.22466 0.22749 0.23407 0.23948 0.24045 Eigenvalues --- 0.24376 0.24527 0.24913 0.24967 0.25057 Eigenvalues --- 0.25356 0.25701 0.25978 0.26929 0.27721 Eigenvalues --- 0.28253 0.29159 0.29559 0.30719 0.31595 Eigenvalues --- 0.32634 0.33052 0.33997 0.34170 0.34473 Eigenvalues --- 0.34566 0.34578 0.34681 0.34976 0.35224 Eigenvalues --- 0.35447 0.35476 0.35506 0.35553 0.35631 Eigenvalues --- 0.35694 0.35729 0.35924 0.36088 0.36294 Eigenvalues --- 0.37108 0.39873 0.40742 0.42465 0.42535 Eigenvalues --- 0.42993 0.43250 0.44552 0.45984 0.46337 Eigenvalues --- 0.46732 0.46830 0.47378 0.47544 0.47647 Eigenvalues --- 0.48080 0.48889 0.49837 0.50628 0.52637 Eigenvalues --- 0.53127 0.53304 0.54729 0.56942 0.60919 Eigenvalues --- 0.63925 0.65773 1.29363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.51024276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69460388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 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2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 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-0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.851810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560131 2.612011 2 9 0 -3.552209 -0.911023 1.745669 3 9 0 -6.943074 -0.983051 -1.477796 4 8 0 -0.785010 0.298124 -1.230233 5 7 0 -2.192983 2.003649 0.779002 6 7 0 1.566532 -1.041454 0.239812 7 7 0 -1.985870 2.739944 -0.332057 8 7 0 -3.815948 3.469110 0.763739 9 7 0 8.688775 0.796592 -1.724854 10 6 0 -1.505401 -0.183545 -0.122290 11 6 0 -0.868996 -1.543429 0.285294 12 6 0 -1.379012 0.831680 1.039049 13 6 0 -2.976901 -0.398789 -0.489384 14 6 0 -0.780943 -2.493042 -0.912043 15 6 0 0.495679 -1.356659 0.897397 16 6 0 -3.934027 -0.757211 0.457715 17 6 0 -3.423581 -0.245666 -1.802502 18 6 0 2.664847 -0.936500 1.069398 19 6 0 -5.270648 -0.959324 0.161971 20 6 0 -4.756601 -0.439927 -2.153056 21 6 0 -3.293481 2.441138 1.410239 22 6 0 2.410089 -1.179601 2.391560 23 6 0 -5.655597 -0.793385 -1.159913 24 6 0 3.969122 -0.574429 0.483278 25 6 0 -2.982710 3.607684 -0.296125 26 6 0 5.153939 -0.668130 1.225137 27 6 0 4.027185 -0.126989 -0.842675 28 6 0 6.370086 -0.314385 0.662808 29 6 0 5.239200 0.227736 -1.415805 30 6 0 6.414214 0.136009 -0.662036 31 6 0 7.674194 0.501963 -1.251085 32 1 0 -1.523721 -1.975470 1.049601 33 1 0 -0.333119 1.138599 1.117530 34 1 0 -1.706389 0.406869 1.987935 35 1 0 -0.117202 -2.072678 -1.668192 36 1 0 -1.769029 -2.648670 -1.351112 37 1 0 -0.384584 -3.459322 -0.593049 38 1 0 -1.019289 1.235599 -1.346967 39 1 0 -2.698137 0.024329 -2.560902 40 1 0 -5.980148 -1.232954 0.932581 41 1 0 -5.100874 -0.322039 -3.173283 42 1 0 -3.660547 1.989048 2.321183 43 1 0 3.088551 -1.148504 3.231067 44 1 0 -3.105052 4.364399 -1.057510 45 1 0 5.132300 -1.031921 2.246722 46 1 0 3.108881 -0.059798 -1.414074 47 1 0 7.285571 -0.389972 1.238582 48 1 0 5.282064 0.576344 -2.441557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972941 3.358162 6.047883 2.988013 0.000000 6 N 2.561388 5.337240 8.681416 3.079813 4.867989 7 N 5.886520 4.483294 6.304545 2.865531 1.348881 8 N 7.040634 4.496589 5.884313 4.818471 2.186739 9 N 9.346850 12.837530 15.734767 9.499775 11.231159 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349563 2.386460 3.818173 12 C 3.568452 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954430 4.152846 6.369617 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984171 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253781 9.939945 4.325980 5.685711 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815144 3.378822 5.778006 4.225757 1.341996 22 C 1.715946 6.003192 10.123844 5.050714 5.824233 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982022 7.633960 11.094540 5.128278 6.686214 25 C 7.007677 4.991189 6.177029 4.081131 2.086264 26 C 4.701166 8.725077 12.399305 6.498738 7.830370 27 C 4.971837 8.047450 11.021924 4.846456 6.771997 28 C 6.076208 9.999026 13.500724 7.426585 8.872030 29 C 6.289646 9.411725 12.242453 6.027479 7.950370 30 C 6.757450 10.306450 13.428884 7.223431 8.924601 31 C 8.191464 11.705093 14.694258 8.461686 10.185160 32 H 2.791067 2.394227 6.061519 3.303417 4.044072 33 H 3.270001 3.867564 7.411385 2.534284 2.078943 34 H 3.209291 2.280918 6.431644 3.349234 2.061067 35 H 4.397432 4.980278 6.914917 2.501695 5.187876 36 H 4.821213 3.973563 5.437010 3.109100 5.134315 37 H 3.894857 4.690125 7.066010 3.832068 5.915816 38 H 5.159956 4.537408 6.326987 0.973331 2.546998 39 H 6.416324 4.488973 4.495267 2.346423 3.915079 40 H 6.945645 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430029 42 H 5.669832 2.958609 5.834432 4.872421 2.128915 43 H 2.452487 6.809002 11.083062 6.082795 6.621426 44 H 7.964803 5.990647 6.595626 4.684765 3.126946 45 H 4.427670 8.699792 12.636815 6.990908 8.064035 46 H 4.900798 7.421501 10.094467 3.914625 6.097307 47 H 6.778662 10.862141 14.497751 8.467750 9.786910 48 H 7.115441 9.888858 12.361819 6.193069 8.263506 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939129 13.027031 0.000000 10 C 3.209968 2.970125 4.411980 10.365814 0.000000 11 C 2.487135 4.469431 5.834294 10.043275 1.555769 12 C 3.581011 2.426866 3.601457 10.440342 1.547696 13 C 4.646237 3.295229 4.151501 11.791663 1.531796 14 C 2.990738 5.401145 6.896866 10.057729 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080337 4.239031 12.903993 2.561977 17 C 5.450280 3.625339 4.532009 12.157364 2.550763 18 C 1.380407 6.091755 7.842418 6.862883 4.402047 19 C 6.838116 4.971761 4.699926 14.195381 3.854831 20 C 6.787463 4.593971 4.967203 13.508903 3.841881 21 C 6.092459 2.198801 1.321991 12.494310 3.526306 22 C 2.315317 6.488866 7.938756 7.763511 4.758427 23 C 7.360701 5.161071 5.025298 14.443275 4.321192 24 C 2.459640 6.863801 8.777025 5.388012 5.521766 25 C 6.526661 1.322102 1.355286 12.089957 4.072601 26 C 3.738947 8.063293 9.888808 4.831451 6.811548 27 C 2.839514 6.681083 8.776516 4.833390 5.579575 28 C 4.876647 8.952133 10.866476 3.508777 7.915604 29 C 4.223790 7.725758 9.861674 3.509797 6.879824 30 C 5.069494 8.800612 10.853507 2.596070 7.944416 31 C 6.473674 9.958414 12.036895 1.157859 9.274107 32 H 3.328334 4.935351 5.914345 10.939699 2.141181 33 H 3.021869 2.719779 4.205538 9.465236 2.158579 34 H 3.983163 3.302077 3.914871 11.045186 2.200462 35 H 2.745699 5.332776 7.092702 9.261811 2.808155 36 H 4.029907 5.488411 6.788940 11.017041 2.767010 37 H 3.216612 6.408052 7.849733 10.085615 3.494074 38 H 3.793324 2.056058 4.155111 9.725329 1.936520 39 H 5.212225 3.584639 4.916224 11.443650 2.722621 40 H 7.580829 5.773862 5.178965 15.045209 4.715652 41 H 7.524698 5.210716 5.614624 13.910561 4.717539 42 H 6.390492 3.226154 2.154151 13.049832 3.916040 43 H 3.357917 7.318854 8.664997 7.727034 5.768928 44 H 7.261542 2.101835 2.150317 12.339731 4.910939 45 H 4.091758 8.458452 10.125693 5.636079 7.098664 46 H 2.465325 5.913189 8.071512 5.653778 4.793289 47 H 5.842035 9.910746 11.762725 3.486958 8.898076 48 H 4.859238 7.871088 10.070543 3.488244 7.212913 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670316 4.413635 5.877775 4.268769 2.216169 19 C 4.441951 4.372847 2.449437 4.864489 5.826599 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797958 2.528503 3.431322 6.004329 5.389249 22 C 3.914220 4.497980 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557748 7.015992 5.309530 3.584436 25 C 5.598196 3.472857 4.011136 6.515059 6.178057 26 C 6.158343 6.705484 8.314005 6.566632 4.720262 27 C 5.220268 5.804042 7.018255 5.359208 4.124496 28 C 7.352372 7.842420 9.418112 7.639628 5.970764 29 C 6.583375 7.084617 8.291870 6.625597 5.510191 30 C 7.534128 8.006999 9.407915 7.664509 6.299916 31 C 8.917970 9.344195 10.716220 8.976322 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690524 3.761480 3.748613 39 H 3.728868 3.918106 2.132587 3.568126 4.905856 40 H 5.161323 5.044253 3.425975 5.658815 6.477104 41 H 5.600210 5.738211 3.423518 5.337440 6.997306 42 H 4.941254 2.861602 3.750789 6.231773 5.522240 43 H 4.949315 5.355856 7.154965 5.826330 3.494614 44 H 6.457980 4.455882 4.798662 7.242040 7.036863 45 H 6.334382 6.879584 8.581741 6.861422 4.839875 46 H 4.573020 5.191698 6.164958 4.615565 3.722038 47 H 8.290728 8.752556 10.406933 8.609107 6.866842 48 H 7.054409 7.519957 8.542387 6.965673 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398093 4.190172 6.857571 4.126803 4.810232 22 C 6.645749 7.245281 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116281 25 C 4.530518 4.160750 7.376256 5.128555 4.793542 26 C 9.120746 9.105983 2.508358 10.482706 10.472969 27 C 8.091297 7.513273 2.483404 9.388919 8.886502 28 C 10.315663 10.099425 3.779040 11.669339 11.478154 29 C 9.414260 8.684321 3.762842 10.693708 10.045166 30 C 10.446903 9.911032 4.266837 11.764980 11.284589 31 C 11.800692 11.136590 5.705031 13.103474 12.499015 32 H 2.764789 3.838773 4.315548 3.982449 4.802751 33 H 4.122619 4.471435 3.646388 5.449180 5.723257 34 H 2.942622 4.212121 4.664339 4.231379 5.212357 35 H 4.562685 3.779968 4.065106 5.580956 4.942165 36 H 3.396570 2.952241 5.333821 4.171888 3.800953 37 H 4.583018 4.585398 4.292713 5.540187 5.537590 38 H 3.965333 2.860468 4.912198 5.016835 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330051 4.696261 7.080706 3.993434 5.207693 43 H 7.560502 8.280084 2.212981 8.906814 9.541345 44 H 5.404998 4.680723 8.118806 5.875285 5.197056 45 H 9.245232 9.498290 2.735603 10.610033 10.839690 46 H 7.320692 6.546639 2.670843 8.573772 7.909261 47 H 11.252733 11.133506 4.656008 12.615145 12.510780 48 H 9.752973 8.767688 4.633069 10.977084 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758930 8.821418 0.000000 24 C 7.918225 2.537392 9.766434 0.000000 25 C 2.090236 7.695715 5.221099 8.150184 0.000000 26 C 9.003372 3.025039 11.070241 1.401045 9.316753 27 C 8.078555 3.766068 9.710870 1.400616 7.961478 28 C 10.076511 4.406673 12.172461 2.421670 10.187098 29 C 9.257014 4.947778 10.945537 2.421381 8.959773 30 C 10.190549 5.204642 12.115775 2.791943 10.024400 31 C 11.451329 6.618711 13.392893 4.230154 11.141233 32 H 4.771639 4.231917 4.832357 5.696926 5.925474 33 H 3.247465 3.810825 6.103121 4.673972 3.887819 34 H 2.644020 4.430033 5.190935 5.953013 4.134144 35 H 6.319811 4.864809 5.706905 4.855061 6.508473 36 H 5.987918 5.799206 4.310922 6.371330 6.459721 37 H 6.876792 4.681368 5.933982 5.332526 7.535317 38 H 3.771930 5.618755 5.064299 5.613398 3.253625 39 H 4.686722 7.215975 3.373129 7.353767 4.248604 40 H 4.576602 8.516310 2.162656 9.981157 5.824614 41 H 5.648938 9.387090 2.140922 9.782585 5.311063 42 H 1.081176 6.848204 4.882641 8.255976 3.151150 43 H 7.545281 1.079838 9.791166 2.941991 8.480720 44 H 3.134362 8.546860 5.754868 8.764131 1.080414 45 H 9.151810 2.730059 11.315511 2.161485 9.687384 46 H 7.431127 4.028042 8.798797 2.145881 7.197757 47 H 10.952670 5.071804 13.167739 3.406368 11.125384 48 H 9.584037 5.889873 11.097352 3.406282 9.060816 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806695 6.148996 8.075953 7.527912 8.390403 33 H 5.777859 4.945338 6.873928 6.188554 7.049720 34 H 6.985814 6.416481 8.216181 7.736844 8.546339 35 H 6.174871 4.652217 7.114074 5.834950 6.967786 36 H 7.647685 6.341410 8.703445 7.575829 8.671490 37 H 6.463109 5.534479 7.556015 6.774826 7.691217 38 H 6.953319 5.251462 7.813099 6.339496 7.545542 39 H 8.744638 6.942993 9.630146 8.022091 9.308765 40 H 11.152242 10.223571 12.387285 11.555185 12.571280 41 H 11.163650 9.422911 12.095395 10.502767 11.794636 42 H 9.271304 8.578393 10.424471 9.811870 10.669309 43 H 2.918963 4.303475 4.249727 5.302146 5.278850 44 H 9.937192 8.431343 10.706482 9.320242 10.423633 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374528 3.334602 0.000000 34 H 9.924497 2.566978 1.782948 0.000000 35 H 8.216362 3.061722 4.256661 4.694778 0.000000 36 H 9.955449 2.505353 4.743357 4.526531 1.777876 37 H 9.003815 2.489527 4.906078 4.832813 1.774883 38 H 8.724911 4.038435 2.560075 3.504351 3.444074 39 H 10.465611 4.291174 4.512845 4.671383 3.443196 40 H 13.936262 4.519376 6.127593 4.697638 6.468639 41 H 12.945123 5.776037 6.578453 6.220291 5.492452 42 H 11.977014 4.679781 3.639206 2.536351 6.705820 43 H 6.621318 5.168725 4.626629 5.191918 5.927367 44 H 11.451989 6.865455 4.777050 5.185851 7.122931 45 H 4.587884 6.828324 5.988075 6.993194 6.630761 46 H 4.602633 5.585741 4.437627 5.914243 3.811020 47 H 2.673017 8.952829 7.771461 9.058246 8.129076 48 H 2.673021 8.063415 6.671845 8.275724 6.063619 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077622 4.621774 2.399864 0.000000 40 H 4.995300 6.212455 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735083 2.503623 4.296627 42 H 6.210637 6.993526 4.582494 5.349870 4.205955 43 H 6.844191 5.659187 6.596718 8.270925 9.355825 44 H 7.145230 8.296221 3.771417 4.611071 6.599773 45 H 7.949002 6.662776 7.476517 9.249036 11.191688 46 H 5.522702 4.943191 4.327164 5.919776 9.460102 47 H 9.684731 8.462094 8.848629 10.690283 13.295997 48 H 7.829924 7.198227 6.429603 8.000161 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132277 0.000000 43 H 10.429067 7.498162 0.000000 44 H 5.515660 4.167306 9.335134 0.000000 45 H 11.601649 9.297632 2.271440 10.387118 0.000000 46 H 8.400219 7.998441 4.771061 7.636336 4.294261 47 H 13.148886 11.253855 4.707477 11.655091 2.462725 48 H 10.447389 10.229844 6.321808 9.306378 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469335870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000003209 -0.000001807 2 9 0.000000266 -0.000002413 -0.000000571 3 9 -0.000000088 0.000001242 -0.000000299 4 8 -0.000000196 0.000001421 0.000000597 5 7 -0.000000274 -0.000001094 0.000002771 6 7 -0.000000020 -0.000000225 -0.000001307 7 7 -0.000000227 0.000000162 0.000003617 8 7 -0.000000193 -0.000001360 0.000004837 9 7 -0.000000370 0.000002720 0.000000165 10 6 -0.000000003 0.000000060 -0.000000020 11 6 0.000000117 -0.000000376 -0.000001689 12 6 0.000000092 -0.000001382 0.000001260 13 6 -0.000000061 0.000000323 0.000000009 14 6 0.000000096 0.000000991 -0.000002853 15 6 0.000000346 -0.000000994 -0.000001660 16 6 0.000000177 -0.000000855 -0.000000424 17 6 -0.000000181 0.000001901 0.000000230 18 6 0.000000137 -0.000001106 -0.000001334 19 6 0.000000074 -0.000000624 -0.000000460 20 6 -0.000000167 0.000002228 0.000000096 21 6 0.000000024 -0.000001900 0.000003487 22 6 0.000000315 -0.000002748 -0.000001527 23 6 -0.000000129 0.000000944 -0.000000201 24 6 0.000000160 -0.000000334 -0.000000975 25 6 -0.000000239 0.000000121 0.000004867 26 6 0.000000200 -0.000001091 -0.000001270 27 6 -0.000000088 0.000001309 -0.000000571 28 6 0.000000014 -0.000000344 -0.000000942 29 6 -0.000000124 0.000002078 -0.000000192 30 6 -0.000000134 0.000001307 -0.000000478 31 6 -0.000000034 0.000002093 -0.000000211 32 1 0.000000254 -0.000001424 -0.000002074 33 1 0.000000054 -0.000001401 0.000001555 34 1 0.000000167 -0.000002574 0.000000801 35 1 -0.000000046 0.000001990 -0.000002360 36 1 0.000000051 0.000001477 -0.000002895 37 1 0.000000195 0.000000667 -0.000004041 38 1 -0.000000261 0.000001516 0.000001737 39 1 -0.000000292 0.000002891 0.000000455 40 1 0.000000191 -0.000001615 -0.000000705 41 1 -0.000000343 0.000003440 0.000000294 42 1 0.000000109 -0.000003111 0.000002887 43 1 0.000000443 -0.000003716 -0.000001604 44 1 -0.000000463 0.000001043 0.000005742 45 1 0.000000327 -0.000002311 -0.000001687 46 1 -0.000000175 0.000001908 -0.000000315 47 1 0.000000176 -0.000000945 -0.000001150 48 1 -0.000000321 0.000003325 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005742 RMS 0.000001582 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 0.000000042 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 88 DE= 4.05D-11 DEPred=-1.85D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00277 0.00378 0.00505 0.00570 Eigenvalues --- 0.00911 0.00987 0.01285 0.01449 0.01513 Eigenvalues --- 0.01664 0.01854 0.01956 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02222 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02342 0.02496 Eigenvalues --- 0.02507 0.02689 0.02799 0.02953 0.04037 Eigenvalues --- 0.04883 0.05184 0.05245 0.05610 0.05646 Eigenvalues --- 0.05715 0.05746 0.06023 0.06700 0.07051 Eigenvalues --- 0.07691 0.08327 0.08387 0.09265 0.12570 Eigenvalues --- 0.14491 0.15030 0.15834 0.15952 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16017 0.16084 0.16205 0.16315 0.17114 Eigenvalues --- 0.17710 0.19658 0.20646 0.21458 0.22064 Eigenvalues --- 0.22476 0.22761 0.23412 0.23969 0.24050 Eigenvalues --- 0.24391 0.24525 0.24915 0.24977 0.25070 Eigenvalues --- 0.25366 0.25692 0.25981 0.26941 0.27738 Eigenvalues --- 0.28363 0.29178 0.29550 0.30742 0.31588 Eigenvalues --- 0.32684 0.33204 0.33989 0.34183 0.34478 Eigenvalues --- 0.34564 0.34578 0.34681 0.34976 0.35220 Eigenvalues --- 0.35453 0.35478 0.35507 0.35559 0.35633 Eigenvalues --- 0.35693 0.35730 0.35926 0.36090 0.36308 Eigenvalues --- 0.37131 0.39906 0.40749 0.42472 0.42533 Eigenvalues --- 0.43017 0.43315 0.44586 0.45997 0.46369 Eigenvalues --- 0.46733 0.46847 0.47385 0.47546 0.47643 Eigenvalues --- 0.48075 0.48998 0.49845 0.50631 0.52674 Eigenvalues --- 0.53173 0.53324 0.54747 0.56942 0.60976 Eigenvalues --- 0.64039 0.65836 1.29400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.05918629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42781 0.57219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 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1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 -0.00000 -0.00000 -0.00000 -0.00000 1.86226 D64 -1.28021 -0.00000 0.00000 -0.00000 -0.00000 -1.28021 D65 -2.25863 -0.00000 0.00000 -0.00000 -0.00000 -2.25863 D66 0.88208 0.00000 0.00000 -0.00000 0.00000 0.88208 D67 -0.17269 -0.00000 -0.00000 -0.00000 -0.00000 -0.17269 D68 2.96803 -0.00000 0.00000 -0.00000 -0.00000 2.96803 D69 0.00817 -0.00000 -0.00000 0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 -0.00000 0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 -0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 0.00000 -0.00344 D79 0.00305 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-0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02234 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.446930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560139 2.612006 2 9 0 -3.552210 -0.911029 1.745665 3 9 0 -6.943074 -0.983047 -1.477801 4 8 0 -0.785010 0.298130 -1.230231 5 7 0 -2.192984 2.003646 0.779011 6 7 0 1.566532 -1.041453 0.239809 7 7 0 -1.985873 2.739945 -0.332046 8 7 0 -3.815945 3.469112 0.763760 9 7 0 8.688776 0.796586 -1.724856 10 6 0 -1.505401 -0.183544 -0.122290 11 6 0 -0.868996 -1.543429 0.285288 12 6 0 -1.379013 0.831676 1.039052 13 6 0 -2.976901 -0.398787 -0.489386 14 6 0 -0.780943 -2.493037 -0.912052 15 6 0 0.495679 -1.356661 0.897392 16 6 0 -3.934028 -0.757213 0.457712 17 6 0 -3.423581 -0.245659 -1.802503 18 6 0 2.664846 -0.936502 1.069396 19 6 0 -5.270648 -0.959325 0.161966 20 6 0 -4.756601 -0.439920 -2.153059 21 6 0 -3.293478 2.441136 1.410254 22 6 0 2.410087 -1.179607 2.391557 23 6 0 -5.655597 -0.793382 -1.159917 24 6 0 3.969122 -0.574429 0.483277 25 6 0 -2.982711 3.607688 -0.296107 26 6 0 5.153934 -0.668089 1.225150 27 6 0 4.027191 -0.127032 -0.842691 28 6 0 6.370081 -0.314344 0.662820 29 6 0 5.239207 0.227691 -1.415821 30 6 0 6.414215 0.136005 -0.662038 31 6 0 7.674196 0.501958 -1.251087 32 1 0 -1.523722 -1.975473 1.049593 33 1 0 -0.333120 1.138595 1.117535 34 1 0 -1.706390 0.406861 1.987937 35 1 0 -0.117201 -2.072671 -1.668200 36 1 0 -1.769029 -2.648665 -1.351122 37 1 0 -0.384583 -3.459318 -0.593061 38 1 0 -1.019291 1.235605 -1.346963 39 1 0 -2.698137 0.024339 -2.560902 40 1 0 -5.980148 -1.232958 0.932575 41 1 0 -5.100874 -0.322029 -3.173286 42 1 0 -3.660542 1.989043 2.321197 43 1 0 3.088549 -1.148516 3.231065 44 1 0 -3.105054 4.364406 -1.057489 45 1 0 5.132291 -1.031843 2.246748 46 1 0 3.108892 -0.059872 -1.414100 47 1 0 7.285561 -0.389899 1.238607 48 1 0 5.282076 0.576265 -2.441584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972941 3.358161 6.047883 2.988014 0.000000 6 N 2.561387 5.337240 8.681416 3.079814 4.867990 7 N 5.886520 4.483292 6.304543 2.865531 1.348881 8 N 7.040632 4.496591 5.884323 4.818474 2.186739 9 N 9.346852 12.837532 15.734767 9.499776 11.231164 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568451 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152846 6.369616 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253781 9.939945 4.325981 5.685710 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815142 3.378825 5.778014 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050714 5.824231 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633961 11.094540 5.128279 6.686215 25 C 7.007676 4.991189 6.177032 4.081133 2.086264 26 C 4.701166 8.725073 12.399304 6.498733 7.830351 27 C 4.971839 8.047457 11.021926 4.846466 6.772022 28 C 6.076209 9.999022 13.500723 7.426580 8.872015 29 C 6.289648 9.411732 12.242455 6.027487 7.950394 30 C 6.757452 10.306452 13.428884 7.223432 8.924605 31 C 8.191465 11.705095 14.694258 8.461687 10.185165 32 H 2.791066 2.394227 6.061519 3.303417 4.044071 33 H 3.270001 3.867564 7.411385 2.534284 2.078943 34 H 3.209290 2.280917 6.431644 3.349234 2.061067 35 H 4.397432 4.980278 6.914917 2.501696 5.187877 36 H 4.821213 3.973563 5.437010 3.109101 5.134316 37 H 3.894857 4.690126 7.066010 3.832068 5.915816 38 H 5.159956 4.537407 6.326985 0.973331 2.546999 39 H 6.416324 4.488973 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669829 2.958614 5.834443 4.872424 2.128915 43 H 2.452486 6.809001 11.083062 6.082796 6.621426 44 H 7.964802 5.990646 6.595629 4.684767 3.126946 45 H 4.427669 8.699784 12.636815 6.990899 8.064000 46 H 4.900800 7.421513 10.094470 3.914645 6.097354 47 H 6.778662 10.862134 14.497750 8.467742 9.786884 48 H 7.115443 9.888867 12.361821 6.193082 8.263544 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939136 13.027035 0.000000 10 C 3.209968 2.970124 4.411983 10.365815 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555770 12 C 3.581011 2.426866 3.601457 10.440345 1.547696 13 C 4.646238 3.295228 4.151507 11.791664 1.531796 14 C 2.990738 5.401145 6.896870 10.057726 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080335 4.239036 12.903994 2.561977 17 C 5.450280 3.625338 4.532017 12.157364 2.550762 18 C 1.380407 6.091756 7.842416 6.862884 4.402048 19 C 6.838116 4.971759 4.699933 14.195382 3.854831 20 C 6.787464 4.593970 4.967212 13.508903 3.841881 21 C 6.092460 2.198801 1.321991 12.494314 3.526309 22 C 2.315317 6.488865 7.938752 7.763513 4.758426 23 C 7.360701 5.161070 5.025307 14.443276 4.321192 24 C 2.459640 6.863803 8.777024 5.388012 5.521766 25 C 6.526663 1.322102 1.355286 12.089964 4.072603 26 C 3.738950 8.063274 9.888783 4.831451 6.811543 27 C 2.839510 6.681112 8.776544 4.833391 5.579583 28 C 4.876649 8.952118 10.866455 3.508777 7.915600 29 C 4.223788 7.725786 9.861701 3.509797 6.879831 30 C 5.069494 8.800618 10.853510 2.596070 7.944417 31 C 6.473674 9.958421 12.036899 1.157859 9.274109 32 H 3.328334 4.935350 5.914347 10.939698 2.141181 33 H 3.021869 2.719780 4.205536 9.465240 2.158579 34 H 3.983162 3.302077 3.914871 11.045189 2.200462 35 H 2.745699 5.332777 7.092706 9.261808 2.808155 36 H 4.029907 5.488411 6.788946 11.017038 2.767011 37 H 3.216612 6.408051 7.849736 10.085610 3.494075 38 H 3.793326 2.056058 4.155114 9.725333 1.936520 39 H 5.212226 3.584639 4.916232 11.443650 2.722620 40 H 7.580829 5.773859 5.178971 15.045210 4.715652 41 H 7.524698 5.210715 5.614634 13.910561 4.717539 42 H 6.390492 3.226154 2.154151 13.049834 3.916044 43 H 3.357917 7.318855 8.664993 7.727039 5.768928 44 H 7.261544 2.101835 2.150317 12.339739 4.910941 45 H 4.091764 8.458417 10.125649 5.636079 7.098655 46 H 2.465318 5.913243 8.071565 5.653778 4.793304 47 H 5.842038 9.910720 11.762690 3.486958 8.898069 48 H 4.859233 7.871133 10.070589 3.488244 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413635 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449437 4.864489 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431328 6.004332 5.389249 22 C 3.914220 4.497979 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557748 7.015993 5.309530 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158347 6.705469 8.314002 6.566645 4.720264 27 C 5.220264 5.804061 7.018261 5.359192 4.124494 28 C 7.352374 7.842408 9.418109 7.639637 5.970766 29 C 6.583371 7.084634 8.291875 6.625583 5.510189 30 C 7.534128 8.007002 9.407915 7.664507 6.299916 31 C 8.917969 9.344198 10.716221 8.976319 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161323 5.044253 3.425975 5.658815 6.477104 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941256 2.861602 3.750796 6.231777 5.522240 43 H 4.949314 5.355855 7.154965 5.826330 3.494614 44 H 6.457981 4.455882 4.798664 7.242043 7.036864 45 H 6.334389 6.879558 8.581735 6.861446 4.839880 46 H 4.573013 5.191734 6.164968 4.615534 3.722034 47 H 8.290732 8.752537 10.406928 8.609123 6.866844 48 H 7.054404 7.519984 8.542394 6.965650 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398099 4.190179 6.857569 4.126810 4.810240 22 C 6.645748 7.245281 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116282 25 C 4.530519 4.160755 7.376256 5.128557 4.793547 26 C 9.120742 9.105981 2.508358 10.482704 10.472967 27 C 8.091303 7.513276 2.483405 9.388922 8.886505 28 C 10.315660 10.099423 3.779040 11.669337 11.478152 29 C 9.414265 8.684324 3.762842 10.693712 10.045168 30 C 10.446904 9.911032 4.266838 11.764980 11.284589 31 C 11.800693 11.136590 5.705032 13.103475 12.499015 32 H 2.764789 3.838773 4.315548 3.982449 4.802750 33 H 4.122619 4.471436 3.646388 5.449180 5.723258 34 H 2.942622 4.212121 4.664338 4.231379 5.212357 35 H 4.562685 3.779968 4.065107 5.580955 4.942164 36 H 3.396570 2.952241 5.333822 4.171888 3.800953 37 H 4.583018 4.585397 4.292713 5.540187 5.537590 38 H 3.965332 2.860467 4.912199 5.016834 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330059 4.696270 7.080703 3.993444 5.207704 43 H 7.560501 8.280084 2.212981 8.906814 9.541345 44 H 5.404999 4.680727 8.118806 5.875286 5.197060 45 H 9.245226 9.498288 2.735604 10.610029 10.839689 46 H 7.320702 6.546646 2.670844 8.573779 7.909265 47 H 11.252727 11.133502 4.656008 12.615141 12.510777 48 H 9.752981 8.767693 4.633069 10.977089 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758938 8.821417 0.000000 24 C 7.918224 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221102 8.150185 0.000000 26 C 9.003350 3.025037 11.070239 1.401045 9.316730 27 C 8.078579 3.766072 9.710873 1.400616 7.961508 28 C 10.076492 4.406672 12.172460 2.421670 10.187079 29 C 9.257038 4.947781 10.945539 2.421381 8.959802 30 C 10.190551 5.204644 12.115775 2.791943 10.024405 31 C 11.451332 6.618713 13.392894 4.230154 11.141239 32 H 4.771640 4.231917 4.832357 5.696926 5.925474 33 H 3.247463 3.810824 6.103121 4.673972 3.887819 34 H 2.644020 4.430031 5.190935 5.953013 4.134143 35 H 6.319815 4.864810 5.706905 4.855061 6.508476 36 H 5.987923 5.799206 4.310922 6.371330 6.459724 37 H 6.876795 4.681369 5.933981 5.332526 7.535319 38 H 3.771932 5.618756 5.064298 5.613400 3.253627 39 H 4.686728 7.215975 3.373129 7.353767 4.248608 40 H 4.576608 8.516309 2.162656 9.981157 5.824615 41 H 5.648946 9.387090 2.140922 9.782585 5.311068 42 H 1.081176 6.848199 4.882652 8.255974 3.151150 43 H 7.545278 1.079838 9.791166 2.941993 8.480719 44 H 3.134362 8.546858 5.754871 8.764133 1.080414 45 H 9.151770 2.730054 11.315510 2.161485 9.687343 46 H 7.431174 4.028047 8.798802 2.145881 7.197814 47 H 10.952638 5.071802 13.167736 3.406368 11.125351 48 H 9.584076 5.889877 11.097355 3.406282 9.060865 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777841 4.945362 6.873914 6.188575 7.049723 34 H 6.985800 6.416498 8.216170 7.736859 8.546342 35 H 6.174883 4.652200 7.114084 5.834935 6.967784 36 H 7.647697 6.341396 8.703454 7.575815 8.671488 37 H 6.463128 5.534455 7.556029 6.774805 7.691213 38 H 6.953309 5.251481 7.813091 6.339513 7.545545 39 H 8.744636 6.942997 9.630143 8.022094 9.308765 40 H 11.152240 10.223575 12.387282 11.555188 12.571280 41 H 11.163649 9.422912 12.095394 10.502768 11.794636 42 H 9.271281 8.578415 10.424452 9.811890 10.669310 43 H 2.918959 4.303482 4.249726 5.302153 5.278854 44 H 9.937169 8.431375 10.706463 9.320274 10.423639 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374532 3.334602 0.000000 34 H 9.924500 2.566977 1.782948 0.000000 35 H 8.216359 3.061722 4.256661 4.694777 0.000000 36 H 9.955447 2.505353 4.743358 4.526530 1.777876 37 H 9.003811 2.489528 4.906078 4.832812 1.774883 38 H 8.724915 4.038435 2.560076 3.504351 3.444074 39 H 10.465611 4.291174 4.512846 4.671383 3.443195 40 H 13.936263 4.519376 6.127593 4.697638 6.468639 41 H 12.945123 5.776037 6.578453 6.220291 5.492451 42 H 11.977016 4.679783 3.639204 2.536350 6.705824 43 H 6.621322 5.168724 4.626629 5.191917 5.927368 44 H 11.451996 6.865455 4.777050 5.185850 7.122934 45 H 4.587883 6.828332 5.988041 6.993169 6.630785 46 H 4.602633 5.585733 4.437673 5.914273 3.810984 47 H 2.673017 8.952833 7.771438 9.058228 8.129091 48 H 2.673021 8.063409 6.671878 8.275748 6.063594 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399863 0.000000 40 H 4.995300 6.212455 5.991677 4.955479 0.000000 41 H 4.453617 6.224431 4.735082 2.503623 4.296627 42 H 6.210643 6.993530 4.582496 5.349877 4.205964 43 H 6.844190 5.659187 6.596720 8.270925 9.355824 44 H 7.145233 8.296224 3.771419 4.611076 6.599773 45 H 7.949025 6.662811 7.476499 9.249033 11.191684 46 H 5.522673 4.943147 4.327200 5.919783 9.460109 47 H 9.684746 8.462118 8.848615 10.690280 13.295993 48 H 7.829901 7.198193 6.429630 8.000166 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429066 7.498157 0.000000 44 H 5.515665 4.167306 9.335134 0.000000 45 H 11.601649 9.297591 2.271426 10.387076 0.000000 46 H 8.400221 7.998483 4.771070 7.636395 4.294261 47 H 13.148884 11.253823 4.707472 11.655057 2.462724 48 H 10.447390 10.229879 6.321817 9.306432 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466467220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2295 1759. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000377 -0.000003135 -0.000001847 2 9 0.000000234 -0.000002404 -0.000000639 3 9 -0.000000150 0.000001231 -0.000000312 4 8 -0.000000191 0.000001459 0.000000570 5 7 -0.000000106 -0.000000984 0.000002635 6 7 0.000000155 -0.000000201 -0.000001296 7 7 -0.000000356 0.000000112 0.000003948 8 7 -0.000000407 -0.000001102 0.000004772 9 7 -0.000000206 0.000002757 0.000000086 10 6 -0.000000066 0.000000017 0.000000113 11 6 0.000000120 -0.000000413 -0.000001661 12 6 0.000000003 -0.000001270 0.000001316 13 6 -0.000000125 0.000000298 -0.000000077 14 6 0.000000080 0.000001012 -0.000002834 15 6 0.000000194 -0.000001083 -0.000001581 16 6 0.000000223 -0.000000850 -0.000000415 17 6 -0.000000103 0.000001897 0.000000335 18 6 0.000000181 -0.000001123 -0.000001342 19 6 0.000000120 -0.000000626 -0.000000400 20 6 -0.000000182 0.000002237 0.000000075 21 6 0.000000268 -0.000002268 0.000003483 22 6 0.000000372 -0.000002724 -0.000001628 23 6 -0.000000082 0.000000952 -0.000000212 24 6 0.000000034 -0.000000309 -0.000001044 25 6 -0.000000116 0.000000080 0.000004655 26 6 0.000000214 -0.000001150 -0.000001286 27 6 -0.000000057 0.000001359 -0.000000496 28 6 0.000000150 -0.000000312 -0.000001177 29 6 -0.000000052 0.000002131 -0.000000083 30 6 0.000000025 0.000001309 -0.000000486 31 6 -0.000000509 0.000001986 0.000000018 32 1 0.000000280 -0.000001414 -0.000002120 33 1 -0.000000003 -0.000001429 0.000001542 34 1 0.000000210 -0.000002562 0.000000771 35 1 -0.000000033 0.000001991 -0.000002384 36 1 0.000000059 0.000001483 -0.000002893 37 1 0.000000198 0.000000663 -0.000004041 38 1 -0.000000223 0.000001497 0.000001716 39 1 -0.000000315 0.000002870 0.000000451 40 1 0.000000178 -0.000001614 -0.000000705 41 1 -0.000000349 0.000003437 0.000000285 42 1 0.000000062 -0.000003102 0.000002953 43 1 0.000000448 -0.000003703 -0.000001607 44 1 -0.000000495 0.000001070 0.000005743 45 1 0.000000327 -0.000002410 -0.000001702 46 1 -0.000000166 0.000001977 -0.000000284 47 1 0.000000130 -0.000001022 -0.000001187 48 1 -0.000000351 0.000003384 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005743 RMS 0.000001587 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 0.000000077 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 89 DE= -4.46D-11 DEPred=-2.45D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00238 0.00255 0.00349 0.00502 0.00567 Eigenvalues --- 0.00919 0.00988 0.01269 0.01450 0.01513 Eigenvalues --- 0.01667 0.01855 0.01955 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02341 0.02492 Eigenvalues --- 0.02507 0.02688 0.02806 0.02932 0.04036 Eigenvalues --- 0.04879 0.05153 0.05242 0.05496 0.05620 Eigenvalues --- 0.05644 0.05735 0.05990 0.06631 0.07040 Eigenvalues --- 0.07712 0.08318 0.08382 0.09257 0.12565 Eigenvalues --- 0.14366 0.14803 0.15774 0.15946 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16018 0.16081 0.16204 0.16291 0.17103 Eigenvalues --- 0.17722 0.19558 0.20601 0.21312 0.22057 Eigenvalues --- 0.22459 0.22735 0.23401 0.23934 0.24036 Eigenvalues --- 0.24375 0.24527 0.24914 0.24963 0.25056 Eigenvalues --- 0.25362 0.25689 0.25977 0.26929 0.27721 Eigenvalues --- 0.28195 0.29157 0.29558 0.30689 0.31585 Eigenvalues --- 0.32568 0.32978 0.34000 0.34165 0.34461 Eigenvalues --- 0.34566 0.34576 0.34681 0.34976 0.35220 Eigenvalues --- 0.35433 0.35475 0.35506 0.35551 0.35630 Eigenvalues --- 0.35691 0.35727 0.35924 0.36086 0.36297 Eigenvalues --- 0.37088 0.39834 0.40726 0.42471 0.42512 Eigenvalues --- 0.42963 0.43232 0.44510 0.45966 0.46356 Eigenvalues --- 0.46729 0.46841 0.47372 0.47550 0.47636 Eigenvalues --- 0.48044 0.48793 0.49836 0.50619 0.52610 Eigenvalues --- 0.53080 0.53283 0.54717 0.56939 0.60911 Eigenvalues --- 0.63884 0.65719 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.25277256D-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: 0.39146 0.60854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 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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 0.000015 0.000004 NO Predicted change in Energy=-2.701372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560135 2.612009 2 9 0 -3.552210 -0.911025 1.745667 3 9 0 -6.943074 -0.983052 -1.477798 4 8 0 -0.785011 0.298126 -1.230233 5 7 0 -2.192984 2.003648 0.779004 6 7 0 1.566531 -1.041453 0.239811 7 7 0 -1.985872 2.739944 -0.332055 8 7 0 -3.815944 3.469114 0.763748 9 7 0 8.688775 0.796589 -1.724855 10 6 0 -1.505401 -0.183545 -0.122290 11 6 0 -0.868996 -1.543428 0.285292 12 6 0 -1.379013 0.831679 1.039049 13 6 0 -2.976901 -0.398789 -0.489385 14 6 0 -0.780943 -2.493040 -0.912046 15 6 0 0.495679 -1.356659 0.897395 16 6 0 -3.934028 -0.757212 0.457714 17 6 0 -3.423581 -0.245664 -1.802503 18 6 0 2.664846 -0.936501 1.069397 19 6 0 -5.270648 -0.959325 0.161969 20 6 0 -4.756601 -0.439927 -2.153058 21 6 0 -3.293478 2.441140 1.410245 22 6 0 2.410088 -1.179604 2.391559 23 6 0 -5.655597 -0.793386 -1.159915 24 6 0 3.969122 -0.574429 0.483278 25 6 0 -2.982710 3.607687 -0.296118 26 6 0 5.153937 -0.668116 1.225141 27 6 0 4.027187 -0.127004 -0.842681 28 6 0 6.370084 -0.314371 0.662812 29 6 0 5.239203 0.227721 -1.415811 30 6 0 6.414215 0.136007 -0.662037 31 6 0 7.674195 0.501961 -1.251085 32 1 0 -1.523721 -1.975471 1.049598 33 1 0 -0.333120 1.138598 1.117532 34 1 0 -1.706391 0.406866 1.987935 35 1 0 -0.117202 -2.072675 -1.668195 36 1 0 -1.769029 -2.648669 -1.351115 37 1 0 -0.384583 -3.459320 -0.593053 38 1 0 -1.019291 1.235601 -1.346966 39 1 0 -2.698137 0.024331 -2.560902 40 1 0 -5.980148 -1.232956 0.932579 41 1 0 -5.100874 -0.322038 -3.173285 42 1 0 -3.660543 1.989050 2.321190 43 1 0 3.088550 -1.148510 3.231066 44 1 0 -3.105053 4.364404 -1.057502 45 1 0 5.132297 -1.031894 2.246731 46 1 0 3.108885 -0.059823 -1.414083 47 1 0 7.285567 -0.389947 1.238591 48 1 0 5.282068 0.576317 -2.441566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972943 3.358162 6.047884 2.988014 0.000000 6 N 2.561388 5.337240 8.681416 3.079813 4.867989 7 N 5.886522 4.483293 6.304544 2.865530 1.348881 8 N 7.040635 4.496592 5.884323 4.818473 2.186739 9 N 9.346851 12.837531 15.734767 9.499776 11.231161 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568454 2.873867 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152847 6.369616 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253781 9.939945 4.325981 5.685711 19 C 6.529117 2.337405 2.342309 4.862135 4.316476 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815144 3.378825 5.778014 4.225759 1.341996 22 C 1.715946 6.003192 10.123844 5.050715 5.824234 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633961 11.094540 5.128279 6.686215 25 C 7.007679 4.991190 6.177034 4.081132 2.086264 26 C 4.701166 8.725076 12.399305 6.498737 7.830364 27 C 4.971838 8.047453 11.021925 4.846461 6.772006 28 C 6.076208 9.999025 13.500724 7.426584 8.872026 29 C 6.289647 9.411728 12.242454 6.027482 7.950379 30 C 6.757451 10.306451 13.428884 7.223432 8.924603 31 C 8.191464 11.705094 14.694258 8.461687 10.185163 32 H 2.791066 2.394227 6.061519 3.303417 4.044072 33 H 3.270003 3.867563 7.411386 2.534284 2.078943 34 H 3.209293 2.280917 6.431644 3.349234 2.061067 35 H 4.397431 4.980278 6.914916 2.501695 5.187877 36 H 4.821212 3.973563 5.437010 3.109101 5.134316 37 H 3.894856 4.690126 7.066009 3.832068 5.915816 38 H 5.159957 4.537408 6.326986 0.973331 2.546999 39 H 6.416324 4.488972 4.495267 2.346423 3.915080 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669832 2.958614 5.834442 4.872423 2.128915 43 H 2.452486 6.809002 11.083062 6.082797 6.621428 44 H 7.964804 5.990647 6.595630 4.684767 3.126946 45 H 4.427670 8.699789 12.636815 6.990906 8.064023 46 H 4.900799 7.421506 10.094469 3.914633 6.097323 47 H 6.778662 10.862139 14.497751 8.467748 9.786901 48 H 7.115442 9.888862 12.361820 6.193074 8.263519 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939133 13.027032 0.000000 10 C 3.209968 2.970124 4.411983 10.365815 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555770 12 C 3.581011 2.426866 3.601457 10.440343 1.547696 13 C 4.646238 3.295229 4.151507 11.791663 1.531796 14 C 2.990738 5.401145 6.896869 10.057728 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512207 4.080336 4.239037 12.903994 2.561977 17 C 5.450280 3.625339 4.532016 12.157365 2.550762 18 C 1.380407 6.091756 7.842417 6.862883 4.402048 19 C 6.838116 4.971761 4.699934 14.195381 3.854831 20 C 6.787463 4.593971 4.967212 13.508904 3.841881 21 C 6.092459 2.198801 1.321991 12.494311 3.526309 22 C 2.315317 6.488867 7.938755 7.763512 4.758427 23 C 7.360701 5.161071 5.025307 14.443276 4.321192 24 C 2.459640 6.863802 8.777024 5.388012 5.521766 25 C 6.526662 1.322102 1.355286 12.089959 4.072603 26 C 3.738948 8.063288 9.888798 4.831451 6.811547 27 C 2.839512 6.681093 8.776525 4.833390 5.579578 28 C 4.876648 8.952128 10.866468 3.508777 7.915603 29 C 4.223790 7.725768 9.861683 3.509797 6.879827 30 C 5.069494 8.800615 10.853507 2.596070 7.944417 31 C 6.473674 9.958418 12.036896 1.157859 9.274108 32 H 3.328334 4.935350 5.914347 10.939698 2.141181 33 H 3.021868 2.719780 4.205536 9.465238 2.158579 34 H 3.983163 3.302077 3.914871 11.045188 2.200462 35 H 2.745699 5.332776 7.092706 9.261810 2.808155 36 H 4.029907 5.488411 6.788946 11.017040 2.767011 37 H 3.216612 6.408051 7.849736 10.085612 3.494075 38 H 3.793325 2.056057 4.155113 9.725332 1.936520 39 H 5.212225 3.584639 4.916231 11.443651 2.722620 40 H 7.580829 5.773861 5.178972 15.045209 4.715652 41 H 7.524698 5.210716 5.614634 13.910561 4.717539 42 H 6.390492 3.226154 2.154151 13.049831 3.916043 43 H 3.357917 7.318857 8.664996 7.727036 5.768929 44 H 7.261543 2.101835 2.150317 12.339734 4.910941 45 H 4.091760 8.458441 10.125677 5.636079 7.098662 46 H 2.465323 5.913208 8.071531 5.653778 4.793294 47 H 5.842036 9.910738 11.762712 3.486958 8.898074 48 H 4.859236 7.871104 10.070559 3.488244 7.212917 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413636 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431327 6.004332 5.389249 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557748 7.015993 5.309530 3.584436 25 C 5.598197 3.472857 4.011139 6.515061 6.178058 26 C 6.158345 6.705479 8.314004 6.566637 4.720262 27 C 5.220267 5.804049 7.018257 5.359203 4.124496 28 C 7.352372 7.842416 9.418111 7.639631 5.970764 29 C 6.583373 7.084623 8.291872 6.625592 5.510190 30 C 7.534128 8.007000 9.407915 7.664508 6.299916 31 C 8.917969 9.344197 10.716221 8.976321 7.720202 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044253 3.425975 5.658815 6.477104 41 H 5.600209 5.738211 3.423518 5.337439 6.997306 42 H 4.941256 2.861602 3.750795 6.231777 5.522240 43 H 4.949314 5.355857 7.154966 5.826329 3.494614 44 H 6.457981 4.455882 4.798664 7.242042 7.036864 45 H 6.334384 6.879576 8.581739 6.861430 4.839877 46 H 4.573018 5.191711 6.164962 4.615555 3.722037 47 H 8.290729 8.752550 10.406932 8.609112 6.866842 48 H 7.054407 7.519967 8.542390 6.965665 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398099 4.190178 6.857570 4.126810 4.810239 22 C 6.645749 7.245281 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116282 25 C 4.530520 4.160755 7.376256 5.128558 4.793547 26 C 9.120745 9.105983 2.508358 10.482706 10.472968 27 C 8.091299 7.513274 2.483405 9.388920 8.886503 28 C 10.315662 10.099425 3.779040 11.669338 11.478154 29 C 9.414262 8.684322 3.762842 10.693710 10.045167 30 C 10.446904 9.911033 4.266837 11.764980 11.284590 31 C 11.800692 11.136590 5.705031 13.103475 12.499016 32 H 2.764789 3.838773 4.315548 3.982449 4.802750 33 H 4.122619 4.471436 3.646389 5.449180 5.723258 34 H 2.942622 4.212121 4.664339 4.231378 5.212357 35 H 4.562684 3.779967 4.065107 5.580955 4.942164 36 H 3.396570 2.952241 5.333821 4.171887 3.800953 37 H 4.583018 4.585397 4.292712 5.540187 5.537589 38 H 3.965333 2.860468 4.912199 5.016835 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330058 4.696268 7.080704 3.993443 5.207702 43 H 7.560502 8.280085 2.212981 8.906814 9.541346 44 H 5.405000 4.680728 8.118806 5.875287 5.197061 45 H 9.245230 9.498290 2.735604 10.610032 10.839690 46 H 7.320696 6.546642 2.670844 8.573775 7.909262 47 H 11.252731 11.133505 4.656008 12.615144 12.510779 48 H 9.752976 8.767690 4.633069 10.977086 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758938 8.821418 0.000000 24 C 7.918224 2.537392 9.766434 0.000000 25 C 2.090236 7.695715 5.221103 8.150184 0.000000 26 C 9.003364 3.025039 11.070240 1.401045 9.316745 27 C 8.078563 3.766070 9.710871 1.400616 7.961488 28 C 10.076504 4.406672 12.172461 2.421670 10.187091 29 C 9.257022 4.947779 10.945538 2.421381 8.959783 30 C 10.190549 5.204643 12.115776 2.791943 10.024402 31 C 11.451330 6.618711 13.392894 4.230154 11.141235 32 H 4.771641 4.231917 4.832357 5.696926 5.925475 33 H 3.247463 3.810826 6.103121 4.673973 3.887819 34 H 2.644020 4.430034 5.190934 5.953014 4.134143 35 H 6.319814 4.864810 5.706904 4.855061 6.508475 36 H 5.987922 5.799205 4.310922 6.371330 6.459724 37 H 6.876795 4.681367 5.933981 5.332526 7.535318 38 H 3.771931 5.618757 5.064299 5.613400 3.253627 39 H 4.686727 7.215976 3.373129 7.353767 4.248608 40 H 4.576608 8.516310 2.162656 9.981157 5.824617 41 H 5.648945 9.387090 2.140922 9.782585 5.311069 42 H 1.081176 6.848203 4.882651 8.255975 3.151150 43 H 7.545281 1.079838 9.791166 2.941991 8.480721 44 H 3.134362 8.546860 5.754873 8.764132 1.080414 45 H 9.151795 2.730058 11.315511 2.161485 9.687369 46 H 7.431144 4.028044 8.798799 2.145881 7.197777 47 H 10.952658 5.071803 13.167738 3.406368 11.125373 48 H 9.584050 5.889875 11.097353 3.406282 9.060834 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806696 6.148995 8.075953 7.527910 8.390403 33 H 5.777853 4.945347 6.873924 6.188562 7.049722 34 H 6.985810 6.416488 8.216178 7.736850 8.546341 35 H 6.174875 4.652211 7.114078 5.834945 6.967785 36 H 7.647689 6.341405 8.703448 7.575824 8.671489 37 H 6.463115 5.534470 7.556019 6.774819 7.691215 38 H 6.953317 5.251470 7.813097 6.339503 7.545544 39 H 8.744637 6.942995 9.630145 8.022092 9.308766 40 H 11.152241 10.223572 12.387284 11.555186 12.571280 41 H 11.163650 9.422911 12.095395 10.502768 11.794636 42 H 9.271295 8.578400 10.424463 9.811876 10.669308 43 H 2.918961 4.303478 4.249727 5.302149 5.278852 44 H 9.937184 8.431354 10.706476 9.320253 10.423635 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374530 3.334602 0.000000 34 H 9.924499 2.566978 1.782948 0.000000 35 H 8.216361 3.061722 4.256662 4.694777 0.000000 36 H 9.955448 2.505353 4.743358 4.526530 1.777876 37 H 9.003813 2.489528 4.906078 4.832812 1.774882 38 H 8.724913 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291174 4.512846 4.671383 3.443195 40 H 13.936262 4.519376 6.127593 4.697637 6.468639 41 H 12.945123 5.776037 6.578453 6.220290 5.492451 42 H 11.977014 4.679783 3.639204 2.536350 6.705823 43 H 6.621319 5.168725 4.626631 5.191919 5.927367 44 H 11.451992 6.865456 4.777050 5.185850 7.122933 45 H 4.587884 6.828327 5.988064 6.993186 6.630770 46 H 4.602632 5.585738 4.437644 5.914254 3.811008 47 H 2.673017 8.952830 7.771454 9.058241 8.129081 48 H 2.673021 8.063412 6.671857 8.275733 6.063611 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399863 0.000000 40 H 4.995300 6.212455 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210643 6.993530 4.582496 5.349875 4.205964 43 H 6.844190 5.659186 6.596720 8.270925 9.355825 44 H 7.145233 8.296223 3.771418 4.611076 6.599775 45 H 7.949010 6.662787 7.476511 9.249035 11.191687 46 H 5.522692 4.943176 4.327177 5.919779 9.460104 47 H 9.684736 8.462102 8.848626 10.690282 13.295995 48 H 7.829916 7.198215 6.429613 8.000163 11.895202 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429067 7.498161 0.000000 44 H 5.515666 4.167306 9.335135 0.000000 45 H 11.601649 9.297617 2.271435 10.387103 0.000000 46 H 8.400220 7.998455 4.771065 7.636357 4.294261 47 H 13.148885 11.253842 4.707475 11.655079 2.462725 48 H 10.447390 10.229856 6.321811 9.306397 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466544251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000435 -0.000003129 -0.000001873 2 9 0.000000269 -0.000002421 -0.000000573 3 9 -0.000000061 0.000001246 -0.000000287 4 8 -0.000000156 0.000001408 0.000000581 5 7 -0.000000087 -0.000001183 0.000002848 6 7 0.000000047 -0.000000178 -0.000001322 7 7 -0.000000224 0.000000247 0.000003575 8 7 -0.000000133 -0.000001312 0.000004753 9 7 -0.000000280 0.000002729 0.000000120 10 6 0.000000015 0.000000017 0.000000007 11 6 0.000000124 -0.000000417 -0.000001662 12 6 0.000000078 -0.000001435 0.000001277 13 6 0.000000005 0.000000363 -0.000000009 14 6 0.000000089 0.000001021 -0.000002829 15 6 0.000000230 -0.000001075 -0.000001599 16 6 0.000000057 -0.000000884 -0.000000360 17 6 -0.000000204 0.000001902 0.000000177 18 6 0.000000144 -0.000001117 -0.000001311 19 6 0.000000101 -0.000000622 -0.000000448 20 6 -0.000000216 0.000002222 0.000000129 21 6 -0.000000114 -0.000001889 0.000003446 22 6 0.000000346 -0.000002761 -0.000001546 23 6 -0.000000108 0.000000948 -0.000000238 24 6 0.000000139 -0.000000310 -0.000001009 25 6 -0.000000367 0.000000154 0.000004893 26 6 0.000000232 -0.000001088 -0.000001252 27 6 -0.000000090 0.000001302 -0.000000547 28 6 0.000000060 -0.000000323 -0.000000971 29 6 -0.000000146 0.000002076 -0.000000192 30 6 -0.000000104 0.000001273 -0.000000444 31 6 -0.000000152 0.000002096 -0.000000145 32 1 0.000000252 -0.000001409 -0.000002098 33 1 0.000000053 -0.000001402 0.000001533 34 1 0.000000179 -0.000002567 0.000000811 35 1 -0.000000036 0.000001996 -0.000002379 36 1 0.000000042 0.000001477 -0.000002903 37 1 0.000000193 0.000000669 -0.000004033 38 1 -0.000000266 0.000001530 0.000001736 39 1 -0.000000290 0.000002885 0.000000445 40 1 0.000000192 -0.000001610 -0.000000720 41 1 -0.000000337 0.000003440 0.000000302 42 1 0.000000118 -0.000003123 0.000002925 43 1 0.000000443 -0.000003712 -0.000001623 44 1 -0.000000444 0.000001004 0.000005769 45 1 0.000000315 -0.000002328 -0.000001702 46 1 -0.000000174 0.000001912 -0.000000304 47 1 0.000000157 -0.000000946 -0.000001168 48 1 -0.000000326 0.000003325 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001582 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 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 90 DE= 1.91D-11 DEPred=-2.70D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00276 0.00379 0.00507 0.00569 Eigenvalues --- 0.00911 0.00989 0.01283 0.01449 0.01513 Eigenvalues --- 0.01666 0.01854 0.01957 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02275 0.02283 0.02342 0.02496 Eigenvalues --- 0.02507 0.02689 0.02798 0.02971 0.04037 Eigenvalues --- 0.04884 0.05185 0.05246 0.05613 0.05645 Eigenvalues --- 0.05720 0.05748 0.06029 0.06688 0.07039 Eigenvalues --- 0.07690 0.08327 0.08387 0.09263 0.12570 Eigenvalues --- 0.14479 0.14989 0.15826 0.15951 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16018 0.16082 0.16205 0.16305 0.17115 Eigenvalues --- 0.17713 0.19654 0.20651 0.21412 0.22061 Eigenvalues --- 0.22474 0.22759 0.23411 0.23972 0.24055 Eigenvalues --- 0.24389 0.24523 0.24912 0.24975 0.25070 Eigenvalues --- 0.25367 0.25676 0.25980 0.26939 0.27731 Eigenvalues --- 0.28318 0.29180 0.29547 0.30715 0.31588 Eigenvalues --- 0.32662 0.33237 0.33977 0.34181 0.34474 Eigenvalues --- 0.34564 0.34577 0.34674 0.34975 0.35217 Eigenvalues --- 0.35450 0.35477 0.35506 0.35557 0.35633 Eigenvalues --- 0.35691 0.35728 0.35924 0.36090 0.36301 Eigenvalues --- 0.37118 0.39897 0.40736 0.42487 0.42516 Eigenvalues --- 0.43019 0.43273 0.44589 0.45992 0.46355 Eigenvalues --- 0.46729 0.46846 0.47383 0.47549 0.47644 Eigenvalues --- 0.48073 0.48987 0.49839 0.50610 0.52673 Eigenvalues --- 0.53162 0.53322 0.54758 0.56940 0.60948 Eigenvalues --- 0.64058 0.65870 1.29384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.75828289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67250 0.32750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 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-0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.600004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560136 2.612008 2 9 0 -3.552211 -0.911026 1.745666 3 9 0 -6.943074 -0.983051 -1.477801 4 8 0 -0.785010 0.298128 -1.230232 5 7 0 -2.192984 2.003647 0.779007 6 7 0 1.566531 -1.041453 0.239811 7 7 0 -1.985873 2.739944 -0.332051 8 7 0 -3.815946 3.469113 0.763752 9 7 0 8.688776 0.796588 -1.724856 10 6 0 -1.505401 -0.183544 -0.122290 11 6 0 -0.868996 -1.543428 0.285291 12 6 0 -1.379014 0.831678 1.039051 13 6 0 -2.976901 -0.398788 -0.489385 14 6 0 -0.780943 -2.493039 -0.912047 15 6 0 0.495679 -1.356659 0.897395 16 6 0 -3.934028 -0.757212 0.457713 17 6 0 -3.423581 -0.245662 -1.802503 18 6 0 2.664846 -0.936501 1.069397 19 6 0 -5.270648 -0.959325 0.161967 20 6 0 -4.756600 -0.439925 -2.153059 21 6 0 -3.293479 2.441138 1.410248 22 6 0 2.410088 -1.179605 2.391559 23 6 0 -5.655597 -0.793385 -1.159916 24 6 0 3.969122 -0.574429 0.483278 25 6 0 -2.982710 3.607687 -0.296114 26 6 0 5.153936 -0.668107 1.225144 27 6 0 4.027188 -0.127013 -0.842684 28 6 0 6.370083 -0.314363 0.662814 29 6 0 5.239204 0.227712 -1.415814 30 6 0 6.414215 0.136006 -0.662038 31 6 0 7.674195 0.501959 -1.251087 32 1 0 -1.523721 -1.975471 1.049597 33 1 0 -0.333120 1.138597 1.117534 34 1 0 -1.706391 0.406865 1.987936 35 1 0 -0.117202 -2.072674 -1.668196 36 1 0 -1.769029 -2.648668 -1.351116 37 1 0 -0.384583 -3.459319 -0.593055 38 1 0 -1.019290 1.235603 -1.346964 39 1 0 -2.698136 0.024334 -2.560902 40 1 0 -5.980148 -1.232957 0.932576 41 1 0 -5.100873 -0.322035 -3.173286 42 1 0 -3.660544 1.989047 2.321192 43 1 0 3.088550 -1.148512 3.231066 44 1 0 -3.105054 4.364405 -1.057497 45 1 0 5.132295 -1.031878 2.246736 46 1 0 3.108887 -0.059839 -1.414088 47 1 0 7.285565 -0.389932 1.238595 48 1 0 5.282070 0.576300 -2.441572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972942 3.358161 6.047884 2.988014 0.000000 6 N 2.561388 5.337240 8.681416 3.079813 4.867990 7 N 5.886521 4.483292 6.304544 2.865531 1.348881 8 N 7.040634 4.496591 5.884322 4.818473 2.186739 9 N 9.346851 12.837531 15.734766 9.499775 11.231163 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568453 2.873866 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152846 6.369615 2.809248 5.007366 15 C 1.745486 4.159756 7.817684 2.984172 4.305182 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253782 9.939945 4.325981 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815144 3.378824 5.778013 4.225759 1.341996 22 C 1.715946 6.003193 10.123844 5.050714 5.824233 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633961 11.094540 5.128278 6.686216 25 C 7.007678 4.991189 6.177033 4.081133 2.086264 26 C 4.701166 8.725076 12.399304 6.498735 7.830361 27 C 4.971839 8.047454 11.021925 4.846462 6.772011 28 C 6.076209 9.999025 13.500723 7.426583 8.872023 29 C 6.289647 9.411729 12.242454 6.027483 7.950384 30 C 6.757451 10.306452 13.428884 7.223432 8.924604 31 C 8.191465 11.705095 14.694257 8.461686 10.185164 32 H 2.791066 2.394227 6.061519 3.303417 4.044071 33 H 3.270002 3.867564 7.411386 2.534284 2.078944 34 H 3.209292 2.280917 6.431644 3.349234 2.061067 35 H 4.397431 4.980278 6.914915 2.501696 5.187877 36 H 4.821212 3.973562 5.437009 3.109102 5.134316 37 H 3.894856 4.690126 7.066009 3.832068 5.915816 38 H 5.159957 4.537407 6.326986 0.973331 2.546999 39 H 6.416324 4.488972 4.495267 2.346423 3.915081 40 H 6.945646 2.580627 2.607604 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669832 2.958612 5.834442 4.872423 2.128915 43 H 2.452486 6.809003 11.083063 6.082796 6.621428 44 H 7.964804 5.990646 6.595630 4.684767 3.126946 45 H 4.427670 8.699789 12.636815 6.990903 8.064016 46 H 4.900800 7.421508 10.094468 3.914636 6.097333 47 H 6.778662 10.862138 14.497750 8.467746 9.786896 48 H 7.115443 9.888864 12.361819 6.193076 8.263527 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939134 13.027034 0.000000 10 C 3.209968 2.970124 4.411982 10.365815 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581011 2.426866 3.601457 10.440344 1.547696 13 C 4.646237 3.295228 4.151506 11.791663 1.531796 14 C 2.990738 5.401145 6.896869 10.057727 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512207 4.080335 4.239036 12.903994 2.561977 17 C 5.450280 3.625339 4.532016 12.157363 2.550762 18 C 1.380407 6.091756 7.842418 6.862883 4.402048 19 C 6.838116 4.971760 4.699933 14.195381 3.854831 20 C 6.787463 4.593971 4.967212 13.508902 3.841881 21 C 6.092460 2.198801 1.321991 12.494313 3.526309 22 C 2.315317 6.488867 7.938755 7.763512 4.758427 23 C 7.360701 5.161071 5.025306 14.443275 4.321192 24 C 2.459640 6.863803 8.777025 5.388012 5.521766 25 C 6.526662 1.322102 1.355286 12.089961 4.072603 26 C 3.738949 8.063284 9.888794 4.831451 6.811546 27 C 2.839512 6.681100 8.776532 4.833390 5.579580 28 C 4.876648 8.952125 10.866465 3.508777 7.915602 29 C 4.223789 7.725774 9.861690 3.509797 6.879828 30 C 5.069494 8.800617 10.853509 2.596070 7.944417 31 C 6.473673 9.958419 12.036898 1.157859 9.274108 32 H 3.328334 4.935350 5.914346 10.939698 2.141181 33 H 3.021869 2.719780 4.205537 9.465239 2.158579 34 H 3.983163 3.302077 3.914871 11.045189 2.200462 35 H 2.745699 5.332777 7.092706 9.261809 2.808155 36 H 4.029907 5.488411 6.788945 11.017039 2.767011 37 H 3.216612 6.408052 7.849736 10.085611 3.494075 38 H 3.793325 2.056058 4.155114 9.725332 1.936520 39 H 5.212225 3.584639 4.916231 11.443649 2.722620 40 H 7.580829 5.773860 5.178970 15.045209 4.715652 41 H 7.524697 5.210716 5.614634 13.910560 4.717539 42 H 6.390492 3.226154 2.154151 13.049833 3.916043 43 H 3.357917 7.318857 8.664996 7.727037 5.768929 44 H 7.261543 2.101835 2.150317 12.339736 4.910941 45 H 4.091762 8.458434 10.125669 5.636079 7.098660 46 H 2.465321 5.913219 8.071542 5.653778 4.793297 47 H 5.842037 9.910733 11.762706 3.486958 8.898072 48 H 4.859235 7.871114 10.070569 3.488244 7.212919 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413636 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797959 2.528503 3.431327 6.004332 5.389249 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557749 7.015993 5.309530 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158345 6.705477 8.314003 6.566639 4.720263 27 C 5.220266 5.804053 7.018258 5.359199 4.124495 28 C 7.352373 7.842414 9.418110 7.639633 5.970765 29 C 6.583373 7.084627 8.291872 6.625589 5.510190 30 C 7.534128 8.007001 9.407915 7.664508 6.299916 31 C 8.917969 9.344198 10.716220 8.976320 7.720202 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761481 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905855 40 H 5.161322 5.044253 3.425975 5.658814 6.477104 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941256 2.861602 3.750795 6.231776 5.522240 43 H 4.949314 5.355857 7.154966 5.826329 3.494614 44 H 6.457981 4.455882 4.798664 7.242043 7.036864 45 H 6.334386 6.879570 8.581738 6.861435 4.839878 46 H 4.573016 5.191719 6.164963 4.615548 3.722036 47 H 8.290730 8.752547 10.406931 8.609116 6.866843 48 H 7.054406 7.519973 8.542391 6.965660 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398098 4.190178 6.857570 4.126809 4.810239 22 C 6.645749 7.245281 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116281 25 C 4.530519 4.160755 7.376257 5.128557 4.793547 26 C 9.120744 9.105982 2.508358 10.482705 10.472968 27 C 8.091300 7.513274 2.483405 9.388921 8.886503 28 C 10.315662 10.099424 3.779040 11.669338 11.478153 29 C 9.414263 8.684322 3.762842 10.693710 10.045166 30 C 10.446904 9.911032 4.266837 11.764980 11.284589 31 C 11.800692 11.136589 5.705031 13.103474 12.499015 32 H 2.764789 3.838773 4.315548 3.982449 4.802751 33 H 4.122619 4.471436 3.646389 5.449180 5.723258 34 H 2.942622 4.212121 4.664339 4.231379 5.212357 35 H 4.562684 3.779967 4.065107 5.580955 4.942163 36 H 3.396570 2.952241 5.333821 4.171887 3.800952 37 H 4.583018 4.585397 4.292712 5.540187 5.537589 38 H 3.965333 2.860468 4.912199 5.016834 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330058 4.696268 7.080705 3.993442 5.207702 43 H 7.560503 8.280085 2.212981 8.906815 9.541346 44 H 5.404999 4.680728 8.118807 5.875286 5.197061 45 H 9.245229 9.498289 2.735604 10.610031 10.839689 46 H 7.320697 6.546642 2.670844 8.573776 7.909262 47 H 11.252730 11.133503 4.656008 12.615143 12.510778 48 H 9.752977 8.767690 4.633069 10.977087 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758937 8.821418 0.000000 24 C 7.918225 2.537392 9.766434 0.000000 25 C 2.090236 7.695715 5.221103 8.150185 0.000000 26 C 9.003360 3.025038 11.070240 1.401045 9.316741 27 C 8.078569 3.766071 9.710871 1.400617 7.961495 28 C 10.076501 4.406672 12.172460 2.421670 10.187088 29 C 9.257028 4.947780 10.945538 2.421381 8.959790 30 C 10.190550 5.204644 12.115775 2.791943 10.024404 31 C 11.451331 6.618712 13.392893 4.230154 11.141236 32 H 4.771640 4.231917 4.832357 5.696926 5.925474 33 H 3.247463 3.810826 6.103121 4.673973 3.887819 34 H 2.644020 4.430034 5.190935 5.953014 4.134143 35 H 6.319814 4.864810 5.706904 4.855061 6.508475 36 H 5.987922 5.799205 4.310921 6.371330 6.459724 37 H 6.876794 4.681367 5.933981 5.332525 7.535319 38 H 3.771932 5.618756 5.064298 5.613400 3.253627 39 H 4.686727 7.215975 3.373129 7.353766 4.248608 40 H 4.576607 8.516310 2.162656 9.981157 5.824616 41 H 5.648945 9.387090 2.140922 9.782585 5.311069 42 H 1.081176 6.848203 4.882650 8.255975 3.151150 43 H 7.545281 1.079838 9.791167 2.941992 8.480721 44 H 3.134362 8.546860 5.754872 8.764132 1.080414 45 H 9.151788 2.730057 11.315511 2.161485 9.687361 46 H 7.431154 4.028045 8.798799 2.145881 7.197789 47 H 10.952653 5.071803 13.167737 3.406368 11.125366 48 H 9.584059 5.889876 11.097353 3.406282 9.060844 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777850 4.945353 6.873922 6.188567 7.049723 34 H 6.985807 6.416492 8.216176 7.736853 8.546342 35 H 6.174878 4.652208 7.114080 5.834942 6.967785 36 H 7.647691 6.341402 8.703450 7.575821 8.671489 37 H 6.463119 5.534465 7.556022 6.774814 7.691214 38 H 6.953314 5.251473 7.813095 6.339506 7.545544 39 H 8.744636 6.942994 9.630144 8.022092 9.308765 40 H 11.152241 10.223573 12.387284 11.555187 12.571280 41 H 11.163649 9.422910 12.095394 10.502767 11.794635 42 H 9.271292 8.578406 10.424461 9.811882 10.669310 43 H 2.918961 4.303480 4.249727 5.302150 5.278853 44 H 9.937180 8.431361 10.706472 9.320260 10.423637 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374531 3.334601 0.000000 34 H 9.924500 2.566977 1.782948 0.000000 35 H 8.216360 3.061722 4.256662 4.694777 0.000000 36 H 9.955448 2.505353 4.743358 4.526530 1.777876 37 H 9.003812 2.489528 4.906078 4.832812 1.774883 38 H 8.724913 4.038435 2.560076 3.504351 3.444074 39 H 10.465610 4.291174 4.512846 4.671383 3.443194 40 H 13.936262 4.519376 6.127593 4.697638 6.468638 41 H 12.945122 5.776037 6.578453 6.220291 5.492450 42 H 11.977016 4.679782 3.639204 2.536350 6.705823 43 H 6.621320 5.168725 4.626631 5.191919 5.927367 44 H 11.451994 6.865456 4.777050 5.185850 7.122934 45 H 4.587883 6.828329 5.988057 6.993181 6.630775 46 H 4.602632 5.585736 4.437654 5.914261 3.811000 47 H 2.673017 8.952831 7.771449 9.058238 8.129084 48 H 2.673021 8.063411 6.671865 8.275738 6.063606 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399863 0.000000 40 H 4.995299 6.212455 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735082 2.503623 4.296627 42 H 6.210642 6.993529 4.582496 5.349876 4.205963 43 H 6.844190 5.659185 6.596720 8.270925 9.355826 44 H 7.145233 8.296224 3.771419 4.611076 6.599774 45 H 7.949015 6.662795 7.476507 9.249034 11.191687 46 H 5.522686 4.943167 4.327184 5.919779 9.460105 47 H 9.684739 8.462107 8.848622 10.690280 13.295995 48 H 7.829912 7.198208 6.429618 8.000163 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429067 7.498161 0.000000 44 H 5.515666 4.167306 9.335135 0.000000 45 H 11.601649 9.297610 2.271432 10.387095 0.000000 46 H 8.400219 7.998465 4.771067 7.636369 4.294261 47 H 13.148884 11.253838 4.707475 11.655073 2.462725 48 H 10.447388 10.229864 6.321813 9.306409 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466584270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003135 -0.000001878 2 9 0.000000276 -0.000002415 -0.000000555 3 9 -0.000000057 0.000001245 -0.000000284 4 8 -0.000000153 0.000001372 0.000000577 5 7 -0.000000105 -0.000001247 0.000002969 6 7 -0.000000019 -0.000000217 -0.000001384 7 7 -0.000000136 0.000000320 0.000003419 8 7 0.000000017 -0.000001382 0.000004768 9 7 -0.000000297 0.000002733 0.000000132 10 6 0.000000046 -0.000000003 0.000000003 11 6 0.000000141 -0.000000431 -0.000001662 12 6 0.000000102 -0.000001493 0.000001260 13 6 0.000000022 0.000000379 0.000000005 14 6 0.000000088 0.000001030 -0.000002821 15 6 0.000000275 -0.000001036 -0.000001594 16 6 0.000000029 -0.000000896 -0.000000343 17 6 -0.000000235 0.000001904 0.000000129 18 6 0.000000093 -0.000001144 -0.000001292 19 6 0.000000073 -0.000000616 -0.000000482 20 6 -0.000000224 0.000002219 0.000000139 21 6 -0.000000259 -0.000001755 0.000003421 22 6 0.000000312 -0.000002761 -0.000001461 23 6 -0.000000087 0.000000952 -0.000000220 24 6 0.000000167 -0.000000307 -0.000000996 25 6 -0.000000517 0.000000146 0.000004957 26 6 0.000000321 -0.000001141 -0.000001225 27 6 -0.000000090 0.000001381 -0.000000624 28 6 0.000000073 -0.000000334 -0.000001095 29 6 -0.000000047 0.000002131 -0.000000132 30 6 -0.000000081 0.000001278 -0.000000438 31 6 -0.000000240 0.000002065 -0.000000112 32 1 0.000000251 -0.000001412 -0.000002102 33 1 0.000000062 -0.000001379 0.000001533 34 1 0.000000167 -0.000002564 0.000000821 35 1 -0.000000036 0.000001995 -0.000002381 36 1 0.000000042 0.000001480 -0.000002901 37 1 0.000000192 0.000000673 -0.000004038 38 1 -0.000000271 0.000001558 0.000001740 39 1 -0.000000281 0.000002882 0.000000447 40 1 0.000000201 -0.000001609 -0.000000714 41 1 -0.000000331 0.000003438 0.000000304 42 1 0.000000142 -0.000003125 0.000002911 43 1 0.000000450 -0.000003703 -0.000001630 44 1 -0.000000425 0.000000986 0.000005771 45 1 0.000000306 -0.000002379 -0.000001719 46 1 -0.000000204 0.000001948 -0.000000293 47 1 0.000000142 -0.000000993 -0.000001178 48 1 -0.000000350 0.000003362 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001585 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 0.000000045 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 91 DE= 1.73D-11 DEPred=-4.60D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00200 0.00261 0.00357 0.00504 0.00568 Eigenvalues --- 0.00917 0.00990 0.01271 0.01450 0.01513 Eigenvalues --- 0.01667 0.01856 0.01955 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02276 0.02283 0.02342 0.02494 Eigenvalues --- 0.02507 0.02687 0.02803 0.02922 0.04036 Eigenvalues --- 0.04879 0.05158 0.05243 0.05526 0.05630 Eigenvalues --- 0.05645 0.05735 0.05996 0.06654 0.07041 Eigenvalues --- 0.07697 0.08317 0.08383 0.09259 0.12565 Eigenvalues --- 0.14410 0.14844 0.15778 0.15946 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16012 Eigenvalues --- 0.16019 0.16082 0.16204 0.16300 0.17107 Eigenvalues --- 0.17715 0.19573 0.20604 0.21320 0.22055 Eigenvalues --- 0.22460 0.22748 0.23402 0.23942 0.24046 Eigenvalues --- 0.24370 0.24521 0.24910 0.24966 0.25053 Eigenvalues --- 0.25357 0.25686 0.25978 0.26931 0.27722 Eigenvalues --- 0.28224 0.29153 0.29555 0.30692 0.31579 Eigenvalues --- 0.32583 0.32989 0.33996 0.34178 0.34465 Eigenvalues --- 0.34562 0.34576 0.34670 0.34973 0.35202 Eigenvalues --- 0.35444 0.35475 0.35506 0.35551 0.35631 Eigenvalues --- 0.35691 0.35729 0.35925 0.36088 0.36282 Eigenvalues --- 0.37098 0.39834 0.40728 0.42492 0.42504 Eigenvalues --- 0.42999 0.43238 0.44537 0.45979 0.46337 Eigenvalues --- 0.46727 0.46829 0.47375 0.47528 0.47644 Eigenvalues --- 0.48077 0.48845 0.49840 0.50623 0.52654 Eigenvalues --- 0.53143 0.53295 0.54720 0.56942 0.60904 Eigenvalues --- 0.63928 0.65737 1.29348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.73953779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99860977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00323 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00001 -0.00001 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12546 0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 0.00000 0.00000 -0.00001 -0.00001 1.96438 D14 -2.24266 0.00000 0.00000 -0.00001 -0.00001 -2.24266 D15 -0.17232 0.00000 0.00000 -0.00001 -0.00001 -0.17233 D16 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 0.00000 0.00000 0.00000 0.00000 -3.01883 D19 0.12907 0.00000 0.00000 0.00001 0.00001 0.12907 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21559 D36 1.17444 0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 -0.00000 0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 -0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 0.00000 0.00000 0.00000 0.00000 1.86227 D64 -1.28021 0.00000 0.00000 0.00000 0.00000 -1.28021 D65 -2.25863 0.00000 0.00000 0.00000 0.00000 -2.25863 D66 0.88208 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17268 0.00000 0.00000 0.00000 0.00000 -0.17268 D68 2.96803 0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95428 0.00000 0.00000 0.00006 0.00006 -2.95422 D90 0.18749 0.00000 0.00000 0.00006 0.00006 0.18755 D91 0.19620 0.00000 0.00000 0.00007 0.00007 0.19626 D92 -2.94522 0.00000 0.00000 0.00007 0.00007 -2.94515 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000037 0.000004 NO Predicted change in Energy=-2.008189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560128 2.612014 2 9 0 -3.552207 -0.911013 1.745674 3 9 0 -6.943077 -0.983055 -1.477786 4 8 0 -0.785011 0.298115 -1.230238 5 7 0 -2.192979 2.003651 0.778990 6 7 0 1.566531 -1.041454 0.239814 7 7 0 -1.985868 2.739940 -0.332074 8 7 0 -3.815943 3.469113 0.763721 9 7 0 8.688773 0.796603 -1.724847 10 6 0 -1.505400 -0.183548 -0.122291 11 6 0 -0.868996 -1.543430 0.285298 12 6 0 -1.379009 0.831683 1.039041 13 6 0 -2.976901 -0.398792 -0.489382 14 6 0 -0.780944 -2.493048 -0.912035 15 6 0 0.495679 -1.356658 0.897400 16 6 0 -3.934027 -0.757208 0.457720 17 6 0 -3.423583 -0.245675 -1.802501 18 6 0 2.664846 -0.936500 1.069399 19 6 0 -5.270648 -0.959321 0.161979 20 6 0 -4.756604 -0.439938 -2.153053 21 6 0 -3.293476 2.441144 1.410226 22 6 0 2.410089 -1.179600 2.391563 23 6 0 -5.655599 -0.793389 -1.159906 24 6 0 3.969121 -0.574428 0.483280 25 6 0 -2.982708 3.607681 -0.296145 26 6 0 5.153944 -0.668174 1.225124 27 6 0 4.027178 -0.126942 -0.842658 28 6 0 6.370091 -0.314425 0.662796 29 6 0 5.239193 0.227787 -1.415787 30 6 0 6.414213 0.136015 -0.662032 31 6 0 7.674192 0.501972 -1.251079 32 1 0 -1.523722 -1.975468 1.049606 33 1 0 -0.333115 1.138602 1.117519 34 1 0 -1.706385 0.406878 1.987931 35 1 0 -0.117202 -2.072688 -1.668186 36 1 0 -1.769030 -2.648678 -1.351103 37 1 0 -0.384585 -3.459327 -0.593036 38 1 0 -1.019289 1.235590 -1.346977 39 1 0 -2.698140 0.024314 -2.560903 40 1 0 -5.980147 -1.232946 0.932591 41 1 0 -5.100878 -0.322055 -3.173280 42 1 0 -3.660541 1.989060 2.321173 43 1 0 3.088552 -1.148499 3.231068 44 1 0 -3.105051 4.364392 -1.057535 45 1 0 5.132309 -1.032004 2.246695 46 1 0 3.108869 -0.059718 -1.414046 47 1 0 7.285580 -0.390048 1.238559 48 1 0 5.282053 0.576430 -2.441526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972946 3.358161 6.047883 2.988013 0.000000 6 N 2.561388 5.337238 8.681416 3.079812 4.867986 7 N 5.886525 4.483293 6.304544 2.865531 1.348881 8 N 7.040638 4.496587 5.884312 4.818470 2.186739 9 N 9.346849 12.837525 15.734768 9.499773 11.231148 10 C 3.803261 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568456 2.873866 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827549 14 C 3.954428 4.152848 6.369618 2.809246 5.007366 15 C 1.745486 4.159754 7.817684 2.984173 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253779 9.939945 4.325982 5.685709 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815147 3.378820 5.778005 4.225757 1.341996 22 C 1.715946 6.003190 10.123843 5.050717 5.824235 23 C 7.474329 3.588939 1.339634 4.991889 4.855151 24 C 3.982022 7.633957 11.094540 5.128279 6.686210 25 C 7.007682 4.991187 6.177027 4.081131 2.086264 26 C 4.701167 8.725080 12.399306 6.498746 7.830387 27 C 4.971836 8.047441 11.021924 4.846447 6.771966 28 C 6.076208 9.999027 13.500725 7.426591 8.872042 29 C 6.289644 9.411717 12.242454 6.027471 7.950341 30 C 6.757449 10.306447 13.428885 7.223431 8.924592 31 C 8.191462 11.705089 14.694259 8.461685 10.185150 32 H 2.791066 2.394228 6.061518 3.303417 4.044073 33 H 3.270007 3.867564 7.411385 2.534283 2.078943 34 H 3.209293 2.280918 6.431645 3.349234 2.061067 35 H 4.397430 4.980280 6.914920 2.501694 5.187876 36 H 4.821212 3.973566 5.437012 3.109098 5.134315 37 H 3.894854 4.690128 7.066011 3.832067 5.915815 38 H 5.159959 4.537407 6.326987 0.973331 2.546998 39 H 6.416325 4.488973 4.495267 2.346423 3.915080 40 H 6.945643 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430030 42 H 5.669834 2.958607 5.834432 4.872421 2.128915 43 H 2.452487 6.809000 11.083062 6.082798 6.621428 44 H 7.964808 5.990644 6.595623 4.684765 3.126946 45 H 4.427670 8.699798 12.636815 6.990919 8.064069 46 H 4.900796 7.421487 10.094466 3.914605 6.097253 47 H 6.778663 10.862145 14.497753 8.467760 9.786934 48 H 7.115439 9.888846 12.361819 6.193055 8.263460 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939119 13.027018 0.000000 10 C 3.209966 2.970124 4.411979 10.365811 0.000000 11 C 2.487135 4.469430 5.834293 10.043276 1.555769 12 C 3.581007 2.426866 3.601457 10.440332 1.547696 13 C 4.646237 3.295228 4.151500 11.791662 1.531796 14 C 2.990739 5.401144 6.896865 10.057733 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080336 4.239029 12.903991 2.561977 17 C 5.450280 3.625338 4.532008 12.157366 2.550762 18 C 1.380407 6.091755 7.842417 6.862883 4.402047 19 C 6.838115 4.971760 4.699924 14.195380 3.854831 20 C 6.787464 4.593970 4.967201 13.508906 3.841881 21 C 6.092456 2.198801 1.321991 12.494298 3.526306 22 C 2.315318 6.488869 7.938758 7.763509 4.758428 23 C 7.360700 5.161070 5.025296 14.443276 4.321192 24 C 2.459640 6.863798 8.777021 5.388011 5.521765 25 C 6.526659 1.322102 1.355286 12.089946 4.072601 26 C 3.738945 8.063313 9.888828 4.831451 6.811553 27 C 2.839518 6.681050 8.776481 4.833390 5.579566 28 C 4.876646 8.952148 10.866491 3.508776 7.915608 29 C 4.223794 7.725726 9.861640 3.509796 6.879816 30 C 5.069495 8.800605 10.853497 2.596069 7.944414 31 C 6.473674 9.958405 12.036884 1.157859 9.274105 32 H 3.328334 4.935351 5.914344 10.939699 2.141181 33 H 3.021864 2.719779 4.205538 9.465224 2.158579 34 H 3.983158 3.302077 3.914871 11.045176 2.200462 35 H 2.745699 5.332775 7.092702 9.261816 2.808155 36 H 4.029908 5.488410 6.788940 11.017045 2.767010 37 H 3.216614 6.408051 7.849732 10.085622 3.494074 38 H 3.793323 2.056057 4.155111 9.725325 1.936520 39 H 5.212225 3.584639 4.916224 11.443653 2.722620 40 H 7.580828 5.773861 5.178963 15.045207 4.715652 41 H 7.524698 5.210715 5.614623 13.910565 4.717539 42 H 6.390488 3.226154 2.154150 13.049819 3.916040 43 H 3.357917 7.318858 8.664999 7.727030 5.768930 44 H 7.261540 2.101834 2.150317 12.339721 4.910939 45 H 4.091752 8.458490 10.125734 5.636079 7.098673 46 H 2.465333 5.913129 8.071453 5.653778 4.793271 47 H 5.842032 9.910774 11.762755 3.486957 8.898083 48 H 4.859242 7.871037 10.070489 3.488244 7.212900 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413633 5.877775 4.268769 2.216168 19 C 4.441951 4.372847 2.449437 4.864491 5.826598 20 C 4.719824 4.818156 2.436562 4.643410 6.142647 21 C 4.797957 2.528503 3.431321 6.004329 5.389248 22 C 3.914220 4.497981 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168418 6.510607 24 C 4.938172 5.557743 7.015992 5.309531 3.584436 25 C 5.598195 3.472857 4.011134 6.515058 6.178057 26 C 6.158340 6.705496 8.314009 6.566621 4.720259 27 C 5.220272 5.804017 7.018250 5.359226 4.124499 28 C 7.352369 7.842428 9.418115 7.639620 5.970762 29 C 6.583379 7.084594 8.291865 6.625614 5.510193 30 C 7.534129 8.006991 9.407914 7.664513 6.299916 31 C 8.917970 9.344186 10.716219 8.976326 7.720202 32 H 1.095212 2.810898 2.639341 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184318 2.638499 34 H 2.721006 1.089966 2.898344 4.204261 3.024632 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761479 3.748614 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161323 5.044253 3.425975 5.658817 6.477103 41 H 5.600209 5.738211 3.423518 5.337441 6.997306 42 H 4.941254 2.861602 3.750789 6.231773 5.522238 43 H 4.949315 5.355857 7.154966 5.826329 3.494614 44 H 6.457979 4.455882 4.798660 7.242039 7.036863 45 H 6.334374 6.879609 8.581746 6.861398 4.839869 46 H 4.573028 5.191655 6.164947 4.615600 3.722043 47 H 8.290724 8.752573 10.406939 8.609092 6.866839 48 H 7.054415 7.519923 8.542379 6.965699 6.147734 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398092 4.190172 6.857568 4.126802 4.810232 22 C 6.645748 7.245282 1.368252 8.000831 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744995 1.475048 9.253362 9.116283 25 C 4.530515 4.160749 7.376256 5.128552 4.793540 26 C 9.120748 9.105987 2.508358 10.482708 10.472971 27 C 8.091291 7.513271 2.483404 9.388915 8.886502 28 C 10.315665 10.099429 3.779040 11.669340 11.478157 29 C 9.414255 8.684320 3.762842 10.693705 10.045166 30 C 10.446901 9.911033 4.266837 11.764979 11.284591 31 C 11.800690 11.136591 5.705031 13.103473 12.499018 32 H 2.764788 3.838772 4.315547 3.982448 4.802749 33 H 4.122619 4.471435 3.646387 5.449180 5.723257 34 H 2.942623 4.212121 4.664335 4.231379 5.212358 35 H 4.562687 3.779970 4.065106 5.580958 4.942167 36 H 3.396573 2.952241 5.333821 4.171891 3.800954 37 H 4.583020 4.585397 4.292712 5.540188 5.537590 38 H 3.965333 2.860468 4.912199 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330050 4.696262 7.080703 3.993433 5.207694 43 H 7.560501 8.280085 2.212981 8.906813 9.541346 44 H 5.404995 4.680722 8.118807 5.875282 5.197054 45 H 9.245236 9.498294 2.735603 10.610035 10.839692 46 H 7.320682 6.546634 2.670844 8.573765 7.909258 47 H 11.252737 11.133511 4.656008 12.615148 12.510783 48 H 9.752965 8.767685 4.633069 10.977079 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758929 8.821418 0.000000 24 C 7.918220 2.537391 9.766434 0.000000 25 C 2.090236 7.695719 5.221096 8.150181 0.000000 26 C 9.003390 3.025041 11.070242 1.401045 9.316775 27 C 8.078523 3.766065 9.710868 1.400617 7.961443 28 C 10.076524 4.406674 12.172463 2.421669 10.187115 29 C 9.256983 4.947775 10.945536 2.421381 8.959739 30 C 10.190539 5.204641 12.115776 2.791942 10.024392 31 C 11.451318 6.618709 13.392894 4.230153 11.141223 32 H 4.771639 4.231917 4.832355 5.696926 5.925473 33 H 3.247465 3.810828 6.103121 4.673967 3.887819 34 H 2.644020 4.430032 5.190935 5.953007 4.134144 35 H 6.319811 4.864808 5.706907 4.855062 6.508472 36 H 5.987918 5.799205 4.310924 6.371331 6.459719 37 H 6.876792 4.681366 5.933983 5.332528 7.535316 38 H 3.771930 5.618759 5.064299 5.613398 3.253625 39 H 4.686722 7.215977 3.373129 7.353768 4.248603 40 H 4.576601 8.516308 2.162656 9.981155 5.824612 41 H 5.648938 9.387091 2.140922 9.782587 5.311061 42 H 1.081176 6.848204 4.882641 8.255971 3.151150 43 H 7.545282 1.079838 9.791166 2.941989 8.480724 44 H 3.134362 8.546864 5.754866 8.764129 1.080414 45 H 9.151846 2.730065 11.315513 2.161485 9.687425 46 H 7.431073 4.028037 8.798794 2.145881 7.197696 47 H 10.952695 5.071806 13.167742 3.406368 11.125416 48 H 9.583988 5.889869 11.097350 3.406282 9.060761 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806692 6.149000 8.075950 7.527916 8.390404 33 H 5.777875 4.945306 6.873938 6.188525 7.049710 34 H 6.985823 6.416458 8.216186 7.736822 8.546331 35 H 6.174859 4.652237 7.114066 5.834969 6.967790 36 H 7.647674 6.341427 8.703437 7.575845 8.671494 37 H 6.463091 5.534506 7.556002 6.774851 7.691222 38 H 6.953332 5.251443 7.813108 6.339479 7.545539 39 H 8.744642 6.942992 9.630150 8.022091 9.308768 40 H 11.152243 10.223566 12.387285 11.555181 12.571278 41 H 11.163652 9.422912 12.095398 10.502770 11.794639 42 H 9.271319 8.578363 10.424482 9.811840 10.669299 43 H 2.918967 4.303469 4.249729 5.302139 5.278847 44 H 9.937215 8.431308 10.706502 9.320207 10.423626 45 H 1.084642 3.403610 2.134423 3.874568 3.386479 46 H 3.393784 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374517 3.334604 0.000000 34 H 9.924488 2.566980 1.782948 0.000000 35 H 8.216367 3.061722 4.256659 4.694777 0.000000 36 H 9.955453 2.505353 4.743357 4.526532 1.777876 37 H 9.003822 2.489527 4.906077 4.832813 1.774883 38 H 8.724907 4.038435 2.560075 3.504351 3.444073 39 H 10.465614 4.291173 4.512845 4.671384 3.443196 40 H 13.936260 4.519375 6.127593 4.697638 6.468642 41 H 12.945127 5.776035 6.578453 6.220291 5.492454 42 H 11.977002 4.679781 3.639206 2.536351 6.705820 43 H 6.621314 5.168726 4.626632 5.191917 5.927367 44 H 11.451980 6.865454 4.777051 5.185851 7.122930 45 H 4.587884 6.828316 5.988107 6.993216 6.630738 46 H 4.602633 5.585749 4.437573 5.914206 3.811059 47 H 2.673017 8.952824 7.771482 9.058260 8.129060 48 H 2.673021 8.063421 6.671803 8.275693 6.063649 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077620 4.621773 2.399864 0.000000 40 H 4.995304 6.212457 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735083 2.503623 4.296627 42 H 6.210639 6.993526 4.582494 5.349870 4.205954 43 H 6.844190 5.659186 6.596721 8.270927 9.355823 44 H 7.145228 8.296220 3.771416 4.611070 6.599770 45 H 7.948979 6.662739 7.476538 9.249040 11.191690 46 H 5.522733 4.943241 4.327125 5.919772 9.460094 47 H 9.684716 8.462071 8.848646 10.690288 13.295999 48 H 7.829950 7.198266 6.429575 8.000160 11.895194 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429068 7.498162 0.000000 44 H 5.515658 4.167306 9.335138 0.000000 45 H 11.601650 9.297665 2.271454 10.387162 0.000000 46 H 8.400219 7.998391 4.771053 7.636272 4.294261 47 H 13.148889 11.253877 4.707482 11.655126 2.462726 48 H 10.447392 10.229799 6.321800 9.306320 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471295972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000377 -0.000003240 -0.000001846 2 9 0.000000276 -0.000002412 -0.000000596 3 9 -0.000000089 0.000001247 -0.000000302 4 8 -0.000000200 0.000001456 0.000000572 5 7 -0.000000163 -0.000001111 0.000002574 6 7 0.000000164 -0.000000186 -0.000001134 7 7 -0.000000447 0.000000075 0.000003869 8 7 -0.000000396 -0.000001216 0.000004693 9 7 -0.000000276 0.000002745 0.000000121 10 6 -0.000000022 0.000000116 0.000000029 11 6 0.000000155 -0.000000368 -0.000001653 12 6 0.000000064 -0.000001265 0.000001289 13 6 -0.000000076 0.000000273 0.000000024 14 6 0.000000095 0.000000975 -0.000002824 15 6 0.000000118 -0.000001056 -0.000001652 16 6 0.000000204 -0.000000850 -0.000000451 17 6 -0.000000170 0.000001894 0.000000240 18 6 0.000000435 -0.000001045 -0.000001278 19 6 0.000000088 -0.000000620 -0.000000461 20 6 -0.000000152 0.000002225 0.000000078 21 6 0.000000251 -0.000002013 0.000003535 22 6 0.000000366 -0.000002683 -0.000001833 23 6 -0.000000154 0.000000936 -0.000000177 24 6 0.000000017 -0.000000360 -0.000001041 25 6 -0.000000009 0.000000132 0.000004819 26 6 -0.000000013 -0.000001055 -0.000001383 27 6 -0.000000057 0.000001226 -0.000000359 28 6 0.000000034 -0.000000373 -0.000000818 29 6 -0.000000355 0.000002042 -0.000000230 30 6 -0.000000111 0.000001312 -0.000000487 31 6 -0.000000019 0.000002102 -0.000000211 32 1 0.000000257 -0.000001412 -0.000002070 33 1 0.000000023 -0.000001439 0.000001564 34 1 0.000000174 -0.000002572 0.000000779 35 1 -0.000000038 0.000001996 -0.000002377 36 1 0.000000033 0.000001470 -0.000002915 37 1 0.000000192 0.000000650 -0.000004046 38 1 -0.000000262 0.000001503 0.000001720 39 1 -0.000000301 0.000002901 0.000000454 40 1 0.000000188 -0.000001613 -0.000000712 41 1 -0.000000347 0.000003441 0.000000290 42 1 0.000000052 -0.000003153 0.000002976 43 1 0.000000443 -0.000003730 -0.000001601 44 1 -0.000000496 0.000001058 0.000005750 45 1 0.000000352 -0.000002310 -0.000001650 46 1 -0.000000105 0.000001912 -0.000000309 47 1 0.000000195 -0.000000938 -0.000001145 48 1 -0.000000293 0.000003334 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001583 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 0.000000061 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 92 DE= 3.09D-11 DEPred=-2.01D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00278 0.00379 0.00508 0.00569 Eigenvalues --- 0.00912 0.00994 0.01279 0.01451 0.01513 Eigenvalues --- 0.01667 0.01855 0.01957 0.02090 0.02105 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02222 0.02237 0.02257 Eigenvalues --- 0.02272 0.02276 0.02283 0.02342 0.02497 Eigenvalues --- 0.02507 0.02687 0.02799 0.02979 0.04037 Eigenvalues --- 0.04882 0.05187 0.05246 0.05614 0.05646 Eigenvalues --- 0.05723 0.05758 0.06041 0.06696 0.07042 Eigenvalues --- 0.07690 0.08331 0.08387 0.09261 0.12569 Eigenvalues --- 0.14498 0.15056 0.15817 0.15951 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16019 0.16086 0.16205 0.16304 0.17119 Eigenvalues --- 0.17713 0.19690 0.20686 0.21525 0.22062 Eigenvalues --- 0.22489 0.22763 0.23412 0.23972 0.24058 Eigenvalues --- 0.24387 0.24525 0.24913 0.24976 0.25065 Eigenvalues --- 0.25363 0.25682 0.25980 0.26949 0.27731 Eigenvalues --- 0.28324 0.29150 0.29544 0.30713 0.31592 Eigenvalues --- 0.32667 0.33229 0.33980 0.34181 0.34477 Eigenvalues --- 0.34567 0.34577 0.34679 0.34975 0.35272 Eigenvalues --- 0.35462 0.35478 0.35507 0.35554 0.35633 Eigenvalues --- 0.35692 0.35728 0.35926 0.36091 0.36323 Eigenvalues --- 0.37128 0.39869 0.40739 0.42482 0.42563 Eigenvalues --- 0.43016 0.43327 0.44579 0.46005 0.46396 Eigenvalues --- 0.46728 0.46846 0.47385 0.47562 0.47641 Eigenvalues --- 0.48066 0.49044 0.49848 0.50630 0.52710 Eigenvalues --- 0.53170 0.53325 0.54739 0.56941 0.60960 Eigenvalues --- 0.64058 0.65766 1.29389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.70519305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39007 0.60993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 0.00000 -0.00000 2.54902 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A45 2.00323 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 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3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02234 D103 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-3.363095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560138 2.612009 2 9 0 -3.552208 -0.911019 1.745670 3 9 0 -6.943077 -0.983052 -1.477791 4 8 0 -0.785011 0.298120 -1.230237 5 7 0 -2.192979 2.003649 0.778997 6 7 0 1.566530 -1.041454 0.239811 7 7 0 -1.985870 2.739941 -0.332064 8 7 0 -3.815938 3.469118 0.763741 9 7 0 8.688773 0.796600 -1.724849 10 6 0 -1.505401 -0.183547 -0.122293 11 6 0 -0.868997 -1.543430 0.285292 12 6 0 -1.379010 0.831679 1.039044 13 6 0 -2.976902 -0.398790 -0.489384 14 6 0 -0.780944 -2.493045 -0.912044 15 6 0 0.495678 -1.356661 0.897395 16 6 0 -3.934027 -0.757209 0.457716 17 6 0 -3.423584 -0.245670 -1.802502 18 6 0 2.664845 -0.936502 1.069398 19 6 0 -5.270649 -0.959322 0.161975 20 6 0 -4.756604 -0.439931 -2.153055 21 6 0 -3.293471 2.441145 1.410240 22 6 0 2.410087 -1.179607 2.391559 23 6 0 -5.655599 -0.793386 -1.159909 24 6 0 3.969120 -0.574428 0.483279 25 6 0 -2.982706 3.607686 -0.296128 26 6 0 5.153938 -0.668133 1.225137 27 6 0 4.027183 -0.126983 -0.842673 28 6 0 6.370085 -0.314386 0.662809 29 6 0 5.239199 0.227745 -1.415801 30 6 0 6.414213 0.136013 -0.662033 31 6 0 7.674193 0.501969 -1.251080 32 1 0 -1.523723 -1.975471 1.049599 33 1 0 -0.333116 1.138597 1.117524 34 1 0 -1.706386 0.406870 1.987932 35 1 0 -0.117202 -2.072682 -1.668193 36 1 0 -1.769030 -2.648673 -1.351113 37 1 0 -0.384585 -3.459325 -0.593049 38 1 0 -1.019291 1.235595 -1.346973 39 1 0 -2.698140 0.024323 -2.560904 40 1 0 -5.980147 -1.232950 0.932586 41 1 0 -5.100878 -0.322046 -3.173282 42 1 0 -3.660534 1.989058 2.321187 43 1 0 3.088550 -1.148511 3.231066 44 1 0 -3.105049 4.364400 -1.057514 45 1 0 5.132299 -1.031929 2.246721 46 1 0 3.108879 -0.059789 -1.414071 47 1 0 7.285569 -0.389976 1.238583 48 1 0 5.282063 0.576356 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972945 3.358161 6.047884 2.988014 0.000000 6 N 2.561388 5.337238 8.681416 3.079814 4.867986 7 N 5.886525 4.483291 6.304543 2.865530 1.348881 8 N 7.040636 4.496591 5.884325 4.818474 2.186739 9 N 9.346850 12.837526 15.734768 9.499775 11.231151 10 C 3.803261 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568456 2.873866 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954428 4.152849 6.369618 2.809246 5.007366 15 C 1.745486 4.159754 7.817683 2.984173 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253779 9.939945 4.325982 5.685708 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597846 21 C 5.815146 3.378825 5.778016 4.225760 1.341996 22 C 1.715946 6.003189 10.123842 5.050717 5.824233 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633957 11.094540 5.128279 6.686210 25 C 7.007681 4.991189 6.177034 4.081133 2.086264 26 C 4.701166 8.725075 12.399305 6.498741 7.830367 27 C 4.971838 8.047447 11.021925 4.846456 6.771989 28 C 6.076208 9.999023 13.500724 7.426587 8.872026 29 C 6.289646 9.411722 12.242455 6.027478 7.950361 30 C 6.757450 10.306447 13.428885 7.223432 8.924594 31 C 8.191464 11.705090 14.694259 8.461686 10.185153 32 H 2.791066 2.394228 6.061517 3.303417 4.044073 33 H 3.270007 3.867563 7.411386 2.534284 2.078944 34 H 3.209293 2.280916 6.431644 3.349234 2.061067 35 H 4.397430 4.980280 6.914919 2.501695 5.187876 36 H 4.821211 3.973567 5.437012 3.109099 5.134316 37 H 3.894854 4.690128 7.066010 3.832067 5.915816 38 H 5.159961 4.537407 6.326986 0.973331 2.546999 39 H 6.416325 4.488973 4.495267 2.346423 3.915081 40 H 6.945643 2.580627 2.607604 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669832 2.958614 5.834445 4.872424 2.128915 43 H 2.452487 6.808999 11.083061 6.082799 6.621427 44 H 7.964807 5.990646 6.595630 4.684767 3.126946 45 H 4.427670 8.699790 12.636815 6.990911 8.064034 46 H 4.900798 7.421498 10.094469 3.914624 6.097297 47 H 6.778662 10.862138 14.497752 8.467752 9.786907 48 H 7.115441 9.888855 12.361821 6.193067 8.263495 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939123 13.027019 0.000000 10 C 3.209967 2.970124 4.411983 10.365812 0.000000 11 C 2.487135 4.469430 5.834296 10.043275 1.555769 12 C 3.581007 2.426866 3.601457 10.440335 1.547696 13 C 4.646237 3.295228 4.151508 11.791662 1.531796 14 C 2.990739 5.401144 6.896870 10.057731 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080334 4.239037 12.903992 2.561977 17 C 5.450280 3.625338 4.532019 12.157366 2.550762 18 C 1.380407 6.091755 7.842414 6.862883 4.402047 19 C 6.838115 4.971759 4.699934 14.195380 3.854831 20 C 6.787464 4.593970 4.967214 13.508906 3.841881 21 C 6.092455 2.198801 1.321991 12.494298 3.526309 22 C 2.315317 6.488869 7.938754 7.763511 4.758428 23 C 7.360701 5.161070 5.025309 14.443277 4.321192 24 C 2.459640 6.863799 8.777018 5.388012 5.521765 25 C 6.526659 1.322102 1.355286 12.089949 4.072603 26 C 3.738947 8.063293 9.888802 4.831451 6.811548 27 C 2.839514 6.681076 8.776506 4.833390 5.579573 28 C 4.876647 8.952131 10.866468 3.508777 7.915603 29 C 4.223791 7.725751 9.861663 3.509796 6.879822 30 C 5.069495 8.800608 10.853497 2.596069 7.944414 31 C 6.473674 9.958409 12.036884 1.157859 9.274105 32 H 3.328334 4.935350 5.914348 10.939699 2.141181 33 H 3.021863 2.719780 4.205536 9.465227 2.158579 34 H 3.983158 3.302077 3.914871 11.045178 2.200462 35 H 2.745700 5.332775 7.092707 9.261814 2.808155 36 H 4.029908 5.488409 6.788947 11.017043 2.767010 37 H 3.216614 6.408051 7.849737 10.085619 3.494075 38 H 3.793324 2.056057 4.155114 9.725328 1.936520 39 H 5.212226 3.584639 4.916233 11.443653 2.722620 40 H 7.580828 5.773859 5.178972 15.045207 4.715652 41 H 7.524699 5.210715 5.614637 13.910565 4.717539 42 H 6.390487 3.226154 2.154151 13.049818 3.916044 43 H 3.357917 7.318859 8.664995 7.727034 5.768930 44 H 7.261540 2.101835 2.150317 12.339724 4.910941 45 H 4.091758 8.458455 10.125690 5.636079 7.098665 46 H 2.465326 5.913180 8.071502 5.653778 4.793286 47 H 5.842035 9.910747 11.762718 3.486957 8.898076 48 H 4.859238 7.871078 10.070530 3.488244 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491654 17 C 3.545276 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413632 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864491 5.826598 20 C 4.719824 4.818156 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497980 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938172 5.557743 7.015992 5.309532 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158343 6.705481 8.314005 6.566633 4.720262 27 C 5.220269 5.804035 7.018255 5.359212 4.124497 28 C 7.352372 7.842416 9.418112 7.639629 5.970764 29 C 6.583375 7.084609 8.291869 6.625601 5.510191 30 C 7.534129 8.006993 9.407914 7.664511 6.299916 31 C 8.917970 9.344188 10.716220 8.976324 7.720202 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024632 35 H 2.159029 4.166126 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761479 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658817 6.477103 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941257 2.861602 3.750797 6.231778 5.522239 43 H 4.949315 5.355857 7.154965 5.826329 3.494614 44 H 6.457981 4.455882 4.798664 7.242042 7.036864 45 H 6.334381 6.879583 8.581741 6.861421 4.839874 46 H 4.573021 5.191689 6.164957 4.615570 3.722039 47 H 8.290728 8.752553 10.406933 8.609108 6.866841 48 H 7.054410 7.519948 8.542386 6.965678 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398099 4.190180 6.857566 4.126811 4.810242 22 C 6.645747 7.245282 1.368252 8.000830 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744995 1.475048 9.253362 9.116283 25 C 4.530519 4.160755 7.376255 5.128557 4.793548 26 C 9.120745 9.105984 2.508358 10.482705 10.472970 27 C 8.091296 7.513274 2.483405 9.388918 8.886504 28 C 10.315662 10.099427 3.779040 11.669338 11.478155 29 C 9.414259 8.684322 3.762842 10.693708 10.045168 30 C 10.446902 9.911034 4.266837 11.764979 11.284591 31 C 11.800690 11.136592 5.705031 13.103473 12.499018 32 H 2.764788 3.838771 4.315547 3.982448 4.802749 33 H 4.122619 4.471436 3.646385 5.449180 5.723258 34 H 2.942622 4.212121 4.664334 4.231379 5.212357 35 H 4.562687 3.779970 4.065107 5.580958 4.942167 36 H 3.396573 2.952241 5.333822 4.171891 3.800953 37 H 4.583020 4.585397 4.292713 5.540188 5.537590 38 H 3.965333 2.860468 4.912200 5.016835 4.174287 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330060 4.696271 7.080699 3.993445 5.207705 43 H 7.560501 8.280085 2.212981 8.906813 9.541346 44 H 5.404999 4.680728 8.118805 5.875286 5.197061 45 H 9.245230 9.498292 2.735603 10.610031 10.839691 46 H 7.320691 6.546641 2.670844 8.573772 7.909262 47 H 11.252731 11.133507 4.656008 12.615144 12.510781 48 H 9.752972 8.767690 4.633069 10.977084 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918218 2.537392 9.766434 0.000000 25 C 2.090236 7.695716 5.221103 8.150180 0.000000 26 C 9.003366 3.025039 11.070241 1.401045 9.316751 27 C 8.078545 3.766069 9.710871 1.400617 7.961470 28 C 10.076503 4.406673 12.172462 2.421670 10.187094 29 C 9.257003 4.947778 10.945539 2.421381 8.959765 30 C 10.190539 5.204643 12.115776 2.791943 10.024394 31 C 11.451318 6.618710 13.392894 4.230153 11.141225 32 H 4.771642 4.231917 4.832355 5.696926 5.925475 33 H 3.247463 3.810827 6.103121 4.673966 3.887819 34 H 2.644020 4.430031 5.190935 5.953007 4.134144 35 H 6.319815 4.864809 5.706907 4.855062 6.508475 36 H 5.987924 5.799205 4.310924 6.371331 6.459724 37 H 6.876796 4.681367 5.933982 5.332529 7.535319 38 H 3.771932 5.618759 5.064298 5.613399 3.253627 39 H 4.686729 7.215977 3.373129 7.353769 4.248609 40 H 4.576609 8.516307 2.162656 9.981155 5.824616 41 H 5.648948 9.387091 2.140922 9.782587 5.311070 42 H 1.081176 6.848199 4.882654 8.255967 3.151150 43 H 7.545279 1.079838 9.791165 2.941991 8.480722 44 H 3.134362 8.546862 5.754872 8.764129 1.080414 45 H 9.151806 2.730060 11.315511 2.161485 9.687384 46 H 7.431117 4.028042 8.798798 2.145881 7.197748 47 H 10.952662 5.071804 13.167739 3.406368 11.125381 48 H 9.584024 5.889873 11.097353 3.406282 9.060805 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806695 6.148996 8.075952 7.527912 8.390403 33 H 5.777856 4.945329 6.873924 6.188544 7.049712 34 H 6.985809 6.416474 8.216175 7.736836 8.546333 35 H 6.174871 4.652221 7.114076 5.834954 6.967788 36 H 7.647685 6.341413 8.703446 7.575832 8.671492 37 H 6.463110 5.534484 7.556017 6.774832 7.691220 38 H 6.953322 5.251461 7.813100 6.339494 7.545541 39 H 8.744640 6.942996 9.630148 8.022094 9.308768 40 H 11.152240 10.223569 12.387283 11.555184 12.571278 41 H 11.163652 9.422914 12.095398 10.502771 11.794639 42 H 9.271295 8.578382 10.424461 9.811858 10.669297 43 H 2.918963 4.303475 4.249728 5.302146 5.278850 44 H 9.937191 8.431336 10.706480 9.320234 10.423628 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374519 3.334603 0.000000 34 H 9.924490 2.566979 1.782948 0.000000 35 H 8.216365 3.061722 4.256660 4.694777 0.000000 36 H 9.955452 2.505353 4.743357 4.526531 1.777876 37 H 9.003819 2.489527 4.906077 4.832812 1.774883 38 H 8.724910 4.038435 2.560076 3.504351 3.444073 39 H 10.465614 4.291173 4.512846 4.671383 3.443196 40 H 13.936260 4.519375 6.127593 4.697637 6.468642 41 H 12.945127 5.776035 6.578453 6.220291 5.492453 42 H 11.977001 4.679785 3.639203 2.536350 6.705824 43 H 6.621318 5.168725 4.626632 5.191917 5.927367 44 H 11.451982 6.865456 4.777051 5.185851 7.122933 45 H 4.587884 6.828324 5.988074 6.993192 6.630761 46 H 4.602632 5.585741 4.437616 5.914234 3.811026 47 H 2.673017 8.952828 7.771458 9.058242 8.129076 48 H 2.673021 8.063415 6.671833 8.275715 6.063625 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077620 4.621773 2.399864 0.000000 40 H 4.995304 6.212457 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210646 6.993531 4.582496 5.349878 4.205966 43 H 6.844190 5.659185 6.596723 8.270927 9.355822 44 H 7.145232 8.296223 3.771418 4.611077 6.599774 45 H 7.949001 6.662774 7.476520 9.249038 11.191686 46 H 5.522706 4.943199 4.327160 5.919778 9.460101 47 H 9.684731 8.462095 8.848632 10.690285 13.295995 48 H 7.829928 7.198234 6.429599 8.000164 11.895199 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429067 7.498157 0.000000 44 H 5.515667 4.167306 9.335137 0.000000 45 H 11.601650 9.297625 2.271440 10.387119 0.000000 46 H 8.400222 7.998430 4.771061 7.636327 4.294261 47 H 13.148888 11.253845 4.707477 11.655090 2.462725 48 H 10.447393 10.229831 6.321808 9.306368 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467843364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000003130 -0.000001880 2 9 0.000000269 -0.000002416 -0.000000605 3 9 -0.000000074 0.000001245 -0.000000289 4 8 -0.000000143 0.000001400 0.000000572 5 7 -0.000000022 -0.000001203 0.000002830 6 7 0.000000170 -0.000000176 -0.000001296 7 7 -0.000000223 0.000000291 0.000003598 8 7 -0.000000139 -0.000001298 0.000004674 9 7 -0.000000308 0.000002723 0.000000132 10 6 0.000000009 0.000000030 0.000000028 11 6 0.000000155 -0.000000433 -0.000001658 12 6 0.000000085 -0.000001409 0.000001279 13 6 0.000000011 0.000000354 -0.000000006 14 6 0.000000087 0.000001020 -0.000002811 15 6 0.000000129 -0.000001085 -0.000001553 16 6 0.000000056 -0.000000893 -0.000000326 17 6 -0.000000212 0.000001897 0.000000167 18 6 0.000000226 -0.000001105 -0.000001280 19 6 0.000000115 -0.000000615 -0.000000440 20 6 -0.000000220 0.000002219 0.000000129 21 6 -0.000000148 -0.000001866 0.000003448 22 6 0.000000355 -0.000002726 -0.000001680 23 6 -0.000000099 0.000000955 -0.000000253 24 6 0.000000069 -0.000000323 -0.000001031 25 6 -0.000000384 0.000000112 0.000004942 26 6 0.000000112 -0.000001121 -0.000001319 27 6 -0.000000098 0.000001294 -0.000000410 28 6 0.000000074 -0.000000449 -0.000000754 29 6 -0.000000431 0.000002133 -0.000000306 30 6 -0.000000287 0.000001215 -0.000000332 31 6 0.000000266 0.000002218 -0.000000338 32 1 0.000000255 -0.000001403 -0.000002097 33 1 0.000000047 -0.000001409 0.000001535 34 1 0.000000176 -0.000002566 0.000000810 35 1 -0.000000033 0.000001999 -0.000002389 36 1 0.000000033 0.000001477 -0.000002913 37 1 0.000000191 0.000000661 -0.000004034 38 1 -0.000000278 0.000001545 0.000001729 39 1 -0.000000286 0.000002885 0.000000444 40 1 0.000000187 -0.000001608 -0.000000718 41 1 -0.000000333 0.000003437 0.000000303 42 1 0.000000110 -0.000003151 0.000002958 43 1 0.000000435 -0.000003720 -0.000001619 44 1 -0.000000440 0.000000997 0.000005767 45 1 0.000000343 -0.000002382 -0.000001720 46 1 -0.000000142 0.000001974 -0.000000290 47 1 0.000000209 -0.000000995 -0.000001196 48 1 -0.000000289 0.000003401 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000057 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 93 DE= -1.96D-11 DEPred=-3.36D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00231 0.00255 0.00352 0.00506 0.00567 Eigenvalues --- 0.00920 0.00995 0.01266 0.01450 0.01513 Eigenvalues --- 0.01670 0.01856 0.01954 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02188 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02276 0.02283 0.02341 0.02494 Eigenvalues --- 0.02507 0.02687 0.02805 0.02927 0.04038 Eigenvalues --- 0.04881 0.05154 0.05250 0.05504 0.05620 Eigenvalues --- 0.05644 0.05734 0.06013 0.06641 0.07042 Eigenvalues --- 0.07712 0.08316 0.08382 0.09255 0.12565 Eigenvalues --- 0.14371 0.14799 0.15757 0.15944 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16012 Eigenvalues --- 0.16019 0.16082 0.16204 0.16286 0.17107 Eigenvalues --- 0.17721 0.19567 0.20596 0.21347 0.22056 Eigenvalues --- 0.22462 0.22737 0.23402 0.23939 0.24042 Eigenvalues --- 0.24370 0.24522 0.24914 0.24966 0.25063 Eigenvalues --- 0.25355 0.25684 0.25977 0.26943 0.27716 Eigenvalues --- 0.28196 0.29143 0.29565 0.30679 0.31584 Eigenvalues --- 0.32556 0.32952 0.34001 0.34181 0.34461 Eigenvalues --- 0.34564 0.34576 0.34669 0.34972 0.35227 Eigenvalues --- 0.35435 0.35475 0.35506 0.35551 0.35630 Eigenvalues --- 0.35694 0.35729 0.35927 0.36087 0.36281 Eigenvalues --- 0.37087 0.39938 0.40736 0.42462 0.42598 Eigenvalues --- 0.42961 0.43248 0.44502 0.45971 0.46324 Eigenvalues --- 0.46731 0.46821 0.47372 0.47541 0.47644 Eigenvalues --- 0.48083 0.48768 0.49859 0.50621 0.52631 Eigenvalues --- 0.53107 0.53289 0.54719 0.56936 0.60911 Eigenvalues --- 0.63856 0.65664 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.80509849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57332 0.42668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54902 0.00000 0.00000 -0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 -0.00000 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D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 -0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 -0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 -0.00000 0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 -0.00000 0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 -0.00000 0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.225982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560135 2.612012 2 9 0 -3.552209 -0.911016 1.745671 3 9 0 -6.943076 -0.983054 -1.477791 4 8 0 -0.785011 0.298119 -1.230236 5 7 0 -2.192980 2.003650 0.778995 6 7 0 1.566531 -1.041452 0.239813 7 7 0 -1.985869 2.739941 -0.332067 8 7 0 -3.815942 3.469115 0.763731 9 7 0 8.688773 0.796600 -1.724850 10 6 0 -1.505401 -0.183547 -0.122291 11 6 0 -0.868996 -1.543429 0.285296 12 6 0 -1.379011 0.831681 1.039044 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780944 -2.493046 -0.912038 15 6 0 0.495679 -1.356659 0.897398 16 6 0 -3.934027 -0.757209 0.457717 17 6 0 -3.423582 -0.245672 -1.802502 18 6 0 2.664846 -0.936501 1.069399 19 6 0 -5.270648 -0.959322 0.161975 20 6 0 -4.756603 -0.439934 -2.153055 21 6 0 -3.293476 2.441144 1.410233 22 6 0 2.410089 -1.179605 2.391561 23 6 0 -5.655598 -0.793388 -1.159909 24 6 0 3.969121 -0.574428 0.483280 25 6 0 -2.982707 3.607684 -0.296135 26 6 0 5.153941 -0.668152 1.225131 27 6 0 4.027181 -0.126965 -0.842666 28 6 0 6.370088 -0.314404 0.662802 29 6 0 5.239196 0.227764 -1.415795 30 6 0 6.414213 0.136014 -0.662034 31 6 0 7.674193 0.501969 -1.251082 32 1 0 -1.523722 -1.975468 1.049604 33 1 0 -0.333117 1.138600 1.117524 34 1 0 -1.706387 0.406873 1.987932 35 1 0 -0.117203 -2.072685 -1.668189 36 1 0 -1.769031 -2.648675 -1.351107 37 1 0 -0.384586 -3.459325 -0.593041 38 1 0 -1.019290 1.235594 -1.346973 39 1 0 -2.698139 0.024320 -2.560903 40 1 0 -5.980147 -1.232949 0.932586 41 1 0 -5.100877 -0.322050 -3.173282 42 1 0 -3.660541 1.989057 2.321179 43 1 0 3.088552 -1.148509 3.231067 44 1 0 -3.105050 4.364397 -1.057523 45 1 0 5.132304 -1.031962 2.246709 46 1 0 3.108875 -0.059756 -1.414059 47 1 0 7.285575 -0.390009 1.238571 48 1 0 5.282057 0.576390 -2.441540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972948 3.358161 6.047884 2.988013 0.000000 6 N 2.561388 5.337238 8.681416 3.079812 4.867986 7 N 5.886527 4.483293 6.304545 2.865530 1.348881 8 N 7.040640 4.496589 5.884318 4.818471 2.186739 9 N 9.346850 12.837527 15.734768 9.499774 11.231152 10 C 3.803262 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568458 2.873866 6.370757 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152847 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817684 2.984173 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253780 9.939945 4.325982 5.685710 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368813 4.107621 2.351941 4.143653 4.597845 21 C 5.815150 3.378822 5.778010 4.225758 1.341996 22 C 1.715946 6.003191 10.123844 5.050717 5.824236 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633958 11.094540 5.128279 6.686211 25 C 7.007684 4.991188 6.177031 4.081131 2.086264 26 C 4.701166 8.725078 12.399305 6.498743 7.830378 27 C 4.971837 8.047445 11.021924 4.846452 6.771979 28 C 6.076208 9.999026 13.500724 7.426588 8.872035 29 C 6.289645 9.411720 12.242453 6.027474 7.950353 30 C 6.757450 10.306448 13.428884 7.223431 8.924595 31 C 8.191464 11.705091 14.694259 8.461685 10.185154 32 H 2.791066 2.394227 6.061518 3.303417 4.044072 33 H 3.270009 3.867563 7.411386 2.534284 2.078944 34 H 3.209296 2.280916 6.431644 3.349234 2.061067 35 H 4.397430 4.980279 6.914918 2.501695 5.187877 36 H 4.821211 3.973564 5.437010 3.109100 5.134316 37 H 3.894852 4.690127 7.066010 3.832068 5.915815 38 H 5.159961 4.537407 6.326986 0.973331 2.546998 39 H 6.416326 4.488973 4.495267 2.346423 3.915080 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430031 42 H 5.669837 2.958610 5.834437 4.872422 2.128915 43 H 2.452487 6.809002 11.083063 6.082799 6.621431 44 H 7.964809 5.990646 6.595628 4.684765 3.126947 45 H 4.427670 8.699795 12.636815 6.990914 8.064051 46 H 4.900797 7.421494 10.094466 3.914615 6.097278 47 H 6.778662 10.862143 14.497752 8.467755 9.786921 48 H 7.115441 9.888851 12.361819 6.193061 8.263480 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939122 13.027021 0.000000 10 C 3.209966 2.970124 4.411981 10.365812 0.000000 11 C 2.487135 4.469430 5.834294 10.043275 1.555769 12 C 3.581007 2.426866 3.601457 10.440336 1.547696 13 C 4.646237 3.295229 4.151503 11.791662 1.531796 14 C 2.990740 5.401145 6.896867 10.057733 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080336 4.239033 12.903992 2.561977 17 C 5.450280 3.625339 4.532012 12.157365 2.550762 18 C 1.380407 6.091755 7.842417 6.862883 4.402048 19 C 6.838115 4.971761 4.699929 14.195380 3.854831 20 C 6.787463 4.593971 4.967207 13.508905 3.841881 21 C 6.092456 2.198801 1.321991 12.494301 3.526307 22 C 2.315317 6.488870 7.938759 7.763511 4.758429 23 C 7.360700 5.161071 5.025302 14.443276 4.321192 24 C 2.459640 6.863799 8.777021 5.388012 5.521765 25 C 6.526658 1.322102 1.355286 12.089949 4.072602 26 C 3.738946 8.063302 9.888816 4.831451 6.811550 27 C 2.839516 6.681065 8.776496 4.833391 5.579570 28 C 4.876646 8.952139 10.866481 3.508777 7.915606 29 C 4.223792 7.725740 9.861654 3.509797 6.879819 30 C 5.069495 8.800607 10.853499 2.596070 7.944414 31 C 6.473674 9.958408 12.036886 1.157859 9.274106 32 H 3.328334 4.935350 5.914345 10.939699 2.141181 33 H 3.021864 2.719779 4.205537 9.465229 2.158579 34 H 3.983159 3.302077 3.914871 11.045180 2.200462 35 H 2.745700 5.332776 7.092704 9.261815 2.808155 36 H 4.029909 5.488410 6.788943 11.017045 2.767011 37 H 3.216615 6.408051 7.849734 10.085620 3.494075 38 H 3.793323 2.056057 4.155112 9.725327 1.936520 39 H 5.212225 3.584640 4.916228 11.443652 2.722620 40 H 7.580828 5.773861 5.178967 15.045207 4.715652 41 H 7.524698 5.210717 5.614629 13.910563 4.717539 42 H 6.390489 3.226154 2.154151 13.049822 3.916042 43 H 3.357917 7.318860 8.665001 7.727033 5.768931 44 H 7.261539 2.101835 2.150317 12.339723 4.910940 45 H 4.091755 8.458471 10.125712 5.636080 7.098669 46 H 2.465329 5.913157 8.071480 5.653778 4.793279 47 H 5.842034 9.910760 11.762738 3.486958 8.898079 48 H 4.859240 7.871060 10.070513 3.488244 7.212905 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413634 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449437 4.864489 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797958 2.528503 3.431325 6.004330 5.389249 22 C 3.914220 4.497983 6.158667 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557745 7.015992 5.309532 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178057 26 C 6.158342 6.705489 8.314007 6.566627 4.720260 27 C 5.220270 5.804028 7.018252 5.359218 4.124497 28 C 7.352370 7.842423 9.418113 7.639625 5.970763 29 C 6.583376 7.084604 8.291867 6.625607 5.510192 30 C 7.534129 8.006994 9.407914 7.664512 6.299916 31 C 8.917970 9.344190 10.716219 8.976325 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658816 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941255 2.861602 3.750792 6.231774 5.522240 43 H 4.949315 5.355860 7.154967 5.826328 3.494614 44 H 6.457980 4.455882 4.798663 7.242041 7.036864 45 H 6.334378 6.879596 8.581744 6.861411 4.839872 46 H 4.573024 5.191675 6.164952 4.615584 3.722040 47 H 8.290726 8.752564 10.406936 8.609101 6.866840 48 H 7.054412 7.519938 8.542382 6.965688 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398095 4.190175 6.857569 4.126806 4.810236 22 C 6.645749 7.245282 1.368252 8.000832 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253362 9.116282 25 C 4.530518 4.160753 7.376256 5.128556 4.793545 26 C 9.120747 9.105985 2.508358 10.482707 10.472970 27 C 8.091294 7.513271 2.483404 9.388916 8.886502 28 C 10.315664 10.099427 3.779040 11.669339 11.478155 29 C 9.414257 8.684320 3.762842 10.693706 10.045166 30 C 10.446902 9.911033 4.266837 11.764979 11.284590 31 C 11.800690 11.136591 5.705031 13.103473 12.499017 32 H 2.764788 3.838772 4.315547 3.982448 4.802750 33 H 4.122619 4.471436 3.646387 5.449180 5.723258 34 H 2.942622 4.212121 4.664337 4.231379 5.212357 35 H 4.562686 3.779968 4.065107 5.580956 4.942165 36 H 3.396571 2.952241 5.333821 4.171889 3.800953 37 H 4.583019 4.585397 4.292713 5.540187 5.537589 38 H 3.965333 2.860468 4.912200 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330054 4.696265 7.080704 3.993438 5.207698 43 H 7.560503 8.280086 2.212981 8.906815 9.541347 44 H 5.404998 4.680726 8.118806 5.875285 5.197059 45 H 9.245234 9.498293 2.735603 10.610034 10.839691 46 H 7.320686 6.546636 2.670844 8.573768 7.909259 47 H 11.252734 11.133508 4.656007 12.615146 12.510781 48 H 9.752968 8.767686 4.633069 10.977081 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826674 0.000000 23 C 4.758934 8.821418 0.000000 24 C 7.918221 2.537392 9.766434 0.000000 25 C 2.090236 7.695719 5.221101 8.150181 0.000000 26 C 9.003379 3.025040 11.070241 1.401045 9.316762 27 C 8.078536 3.766067 9.710869 1.400616 7.961458 28 C 10.076515 4.406673 12.172462 2.421669 10.187105 29 C 9.256996 4.947776 10.945536 2.421381 8.959753 30 C 10.190541 5.204642 12.115775 2.791943 10.024394 31 C 11.451321 6.618710 13.392894 4.230154 11.141225 32 H 4.771639 4.231917 4.832356 5.696926 5.925474 33 H 3.247464 3.810830 6.103121 4.673968 3.887819 34 H 2.644020 4.430035 5.190934 5.953010 4.134144 35 H 6.319813 4.864809 5.706906 4.855062 6.508474 36 H 5.987920 5.799204 4.310923 6.371331 6.459722 37 H 6.876793 4.681365 5.933981 5.332529 7.535317 38 H 3.771930 5.618760 5.064299 5.613398 3.253625 39 H 4.686725 7.215977 3.373129 7.353768 4.248606 40 H 4.576605 8.516309 2.162656 9.981155 5.824615 41 H 5.648942 9.387091 2.140922 9.782586 5.311066 42 H 1.081176 6.848206 4.882646 8.255972 3.151150 43 H 7.545285 1.079838 9.791167 2.941990 8.480726 44 H 3.134362 8.546865 5.754870 8.764129 1.080414 45 H 9.151827 2.730062 11.315512 2.161485 9.687403 46 H 7.431098 4.028040 8.798795 2.145881 7.197724 47 H 10.952680 5.071805 13.167740 3.406368 11.125398 48 H 9.584009 5.889871 11.097350 3.406282 9.060786 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806693 6.148998 8.075951 7.527914 8.390403 33 H 5.777866 4.945321 6.873932 6.188538 7.049714 34 H 6.985818 6.416469 8.216183 7.736832 8.546334 35 H 6.174866 4.652228 7.114071 5.834961 6.967789 36 H 7.647680 6.341420 8.703442 7.575838 8.671493 37 H 6.463101 5.534494 7.556010 6.774841 7.691221 38 H 6.953326 5.251453 7.813104 6.339487 7.545540 39 H 8.744640 6.942993 9.630148 8.022091 9.308766 40 H 11.152242 10.223568 12.387284 11.555182 12.571278 41 H 11.163651 9.422911 12.095397 10.502769 11.794637 42 H 9.271309 8.578376 10.424474 9.811852 10.669301 43 H 2.918965 4.303473 4.249728 5.302143 5.278849 44 H 9.937202 8.431323 10.706490 9.320221 10.423627 45 H 1.084642 3.403610 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374521 3.334602 0.000000 34 H 9.924492 2.566978 1.782948 0.000000 35 H 8.216366 3.061722 4.256661 4.694777 0.000000 36 H 9.955453 2.505353 4.743357 4.526531 1.777876 37 H 9.003821 2.489527 4.906078 4.832812 1.774883 38 H 8.724909 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291173 4.512846 4.671383 3.443196 40 H 13.936260 4.519375 6.127593 4.697637 6.468640 41 H 12.945125 5.776036 6.578453 6.220291 5.492452 42 H 11.977006 4.679782 3.639205 2.536351 6.705821 43 H 6.621317 5.168725 4.626634 5.191921 5.927366 44 H 11.451982 6.865455 4.777051 5.185851 7.122932 45 H 4.587884 6.828320 5.988091 6.993205 6.630751 46 H 4.602633 5.585744 4.437598 5.914223 3.811041 47 H 2.673017 8.952826 7.771471 9.058253 8.129069 48 H 2.673021 8.063418 6.671822 8.275707 6.063636 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077621 4.621773 2.399864 0.000000 40 H 4.995301 6.212455 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210640 6.993528 4.582494 5.349873 4.205958 43 H 6.844189 5.659184 6.596723 8.270927 9.355825 44 H 7.145231 8.296222 3.771417 4.611074 6.599773 45 H 7.948992 6.662758 7.476528 9.249038 11.191689 46 H 5.522719 4.943218 4.327144 5.919774 9.460097 47 H 9.684724 8.462084 8.848638 10.690286 13.295998 48 H 7.829938 7.198249 6.429588 8.000160 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429068 7.498165 0.000000 44 H 5.515664 4.167306 9.335140 0.000000 45 H 11.601649 9.297647 2.271446 10.387139 0.000000 46 H 8.400219 7.998414 4.771058 7.636302 4.294261 47 H 13.148887 11.253863 4.707479 11.655106 2.462726 48 H 10.447390 10.229819 6.321805 9.306346 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468599407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2463 958. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000403 -0.000003182 -0.000001836 2 9 0.000000257 -0.000002420 -0.000000592 3 9 -0.000000085 0.000001244 -0.000000295 4 8 -0.000000171 0.000001447 0.000000592 5 7 -0.000000147 -0.000001026 0.000002649 6 7 0.000000109 -0.000000195 -0.000001274 7 7 -0.000000305 0.000000151 0.000003798 8 7 -0.000000276 -0.000001167 0.000004834 9 7 -0.000000252 0.000002743 0.000000109 10 6 -0.000000030 0.000000044 0.000000030 11 6 0.000000121 -0.000000418 -0.000001680 12 6 0.000000038 -0.000001319 0.000001298 13 6 -0.000000053 0.000000328 -0.000000025 14 6 0.000000091 0.000001004 -0.000002832 15 6 0.000000216 -0.000001049 -0.000001617 16 6 0.000000134 -0.000000867 -0.000000423 17 6 -0.000000153 0.000001902 0.000000258 18 6 0.000000197 -0.000001090 -0.000001369 19 6 0.000000111 -0.000000623 -0.000000431 20 6 -0.000000194 0.000002229 0.000000108 21 6 0.000000100 -0.000002124 0.000003508 22 6 0.000000368 -0.000002732 -0.000001604 23 6 -0.000000123 0.000000942 -0.000000220 24 6 0.000000112 -0.000000316 -0.000001026 25 6 -0.000000174 0.000000052 0.000004732 26 6 0.000000102 -0.000001082 -0.000001310 27 6 -0.000000072 0.000001261 -0.000000435 28 6 0.000000087 -0.000000316 -0.000000970 29 6 -0.000000157 0.000002072 -0.000000188 30 6 -0.000000060 0.000001298 -0.000000491 31 6 -0.000000263 0.000002056 -0.000000094 32 1 0.000000258 -0.000001412 -0.000002097 33 1 0.000000021 -0.000001423 0.000001540 34 1 0.000000193 -0.000002569 0.000000790 35 1 -0.000000038 0.000001997 -0.000002376 36 1 0.000000053 0.000001479 -0.000002900 37 1 0.000000194 0.000000667 -0.000004038 38 1 -0.000000252 0.000001500 0.000001724 39 1 -0.000000302 0.000002881 0.000000450 40 1 0.000000185 -0.000001612 -0.000000718 41 1 -0.000000344 0.000003440 0.000000292 42 1 0.000000085 -0.000003107 0.000002938 43 1 0.000000439 -0.000003718 -0.000001606 44 1 -0.000000473 0.000001055 0.000005752 45 1 0.000000337 -0.000002319 -0.000001700 46 1 -0.000000146 0.000001912 -0.000000311 47 1 0.000000169 -0.000000939 -0.000001169 48 1 -0.000000308 0.000003321 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005752 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000042 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 94 DE= -9.09D-13 DEPred=-1.23D-11 R= 7.42D-02 Trust test= 7.42D-02 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00275 0.00379 0.00510 0.00569 Eigenvalues --- 0.00912 0.00996 0.01278 0.01450 0.01513 Eigenvalues --- 0.01668 0.01856 0.01957 0.02090 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02222 0.02237 0.02257 Eigenvalues --- 0.02272 0.02276 0.02283 0.02342 0.02497 Eigenvalues --- 0.02507 0.02687 0.02798 0.02995 0.04040 Eigenvalues --- 0.04881 0.05182 0.05246 0.05610 0.05645 Eigenvalues --- 0.05708 0.05740 0.06028 0.06685 0.07033 Eigenvalues --- 0.07693 0.08329 0.08387 0.09260 0.12569 Eigenvalues --- 0.14488 0.14973 0.15809 0.15950 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16019 0.16083 0.16205 0.16287 0.17121 Eigenvalues --- 0.17716 0.19689 0.20672 0.21434 0.22058 Eigenvalues --- 0.22478 0.22753 0.23411 0.23974 0.24053 Eigenvalues --- 0.24390 0.24526 0.24913 0.24979 0.25075 Eigenvalues --- 0.25361 0.25669 0.25980 0.26946 0.27731 Eigenvalues --- 0.28309 0.29143 0.29547 0.30696 0.31585 Eigenvalues --- 0.32654 0.33243 0.33972 0.34183 0.34474 Eigenvalues --- 0.34565 0.34577 0.34677 0.34972 0.35254 Eigenvalues --- 0.35448 0.35477 0.35506 0.35558 0.35633 Eigenvalues --- 0.35690 0.35727 0.35925 0.36091 0.36315 Eigenvalues --- 0.37119 0.39908 0.40746 0.42467 0.42578 Eigenvalues --- 0.43009 0.43283 0.44577 0.45996 0.46419 Eigenvalues --- 0.46730 0.46846 0.47384 0.47566 0.47640 Eigenvalues --- 0.48060 0.48976 0.49856 0.50610 0.52672 Eigenvalues --- 0.53127 0.53321 0.54743 0.56929 0.60959 Eigenvalues --- 0.64076 0.65792 1.29387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.23188494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50937 0.49063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54902 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 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R50 2.04888 -0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 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1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 -0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 -0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 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-2.94382 D43 1.25889 -0.00000 -0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 0.00000 0.00000 -0.00000 -0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 -0.00000 -0.00000 -1.03710 D63 1.86227 -0.00000 -0.00000 0.00000 0.00000 1.86227 D64 -1.28021 -0.00000 -0.00000 0.00000 -0.00000 -1.28021 D65 -2.25863 -0.00000 -0.00000 0.00000 0.00000 -2.25863 D66 0.88208 0.00000 -0.00000 0.00000 0.00000 0.88208 D67 -0.17268 -0.00000 -0.00000 0.00000 0.00000 -0.17268 D68 2.96803 0.00000 -0.00000 0.00000 0.00000 2.96803 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 -0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 0.00000 -0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 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0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02234 D103 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.701387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560137 2.612011 2 9 0 -3.552209 -0.911017 1.745671 3 9 0 -6.943076 -0.983054 -1.477792 4 8 0 -0.785011 0.298120 -1.230236 5 7 0 -2.192980 2.003650 0.778996 6 7 0 1.566531 -1.041452 0.239813 7 7 0 -1.985869 2.739941 -0.332065 8 7 0 -3.815941 3.469116 0.763736 9 7 0 8.688773 0.796600 -1.724851 10 6 0 -1.505401 -0.183546 -0.122292 11 6 0 -0.868996 -1.543429 0.285295 12 6 0 -1.379011 0.831681 1.039045 13 6 0 -2.976901 -0.398790 -0.489384 14 6 0 -0.780944 -2.493045 -0.912040 15 6 0 0.495679 -1.356660 0.897397 16 6 0 -3.934027 -0.757209 0.457717 17 6 0 -3.423582 -0.245671 -1.802502 18 6 0 2.664846 -0.936501 1.069398 19 6 0 -5.270648 -0.959322 0.161974 20 6 0 -4.756602 -0.439933 -2.153056 21 6 0 -3.293474 2.441144 1.410236 22 6 0 2.410089 -1.179606 2.391560 23 6 0 -5.655598 -0.793388 -1.159910 24 6 0 3.969121 -0.574428 0.483279 25 6 0 -2.982707 3.607685 -0.296132 26 6 0 5.153940 -0.668143 1.225133 27 6 0 4.027182 -0.126973 -0.842669 28 6 0 6.370087 -0.314396 0.662805 29 6 0 5.239197 0.227755 -1.415799 30 6 0 6.414213 0.136013 -0.662034 31 6 0 7.674193 0.501969 -1.251082 32 1 0 -1.523722 -1.975469 1.049602 33 1 0 -0.333117 1.138599 1.117525 34 1 0 -1.706387 0.406872 1.987932 35 1 0 -0.117203 -2.072683 -1.668190 36 1 0 -1.769031 -2.648674 -1.351109 37 1 0 -0.384586 -3.459325 -0.593044 38 1 0 -1.019290 1.235595 -1.346973 39 1 0 -2.698138 0.024321 -2.560904 40 1 0 -5.980148 -1.232949 0.932585 41 1 0 -5.100876 -0.322049 -3.173283 42 1 0 -3.660539 1.989057 2.321183 43 1 0 3.088552 -1.148511 3.231066 44 1 0 -3.105050 4.364399 -1.057518 45 1 0 5.132302 -1.031947 2.246714 46 1 0 3.108876 -0.059771 -1.414064 47 1 0 7.285573 -0.389994 1.238576 48 1 0 5.282059 0.576374 -2.441546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972948 3.358161 6.047884 2.988014 0.000000 6 N 2.561388 5.337239 8.681416 3.079813 4.867986 7 N 5.886527 4.483292 6.304544 2.865530 1.348881 8 N 7.040639 4.496589 5.884321 4.818473 2.186739 9 N 9.346850 12.837528 15.734767 9.499774 11.231152 10 C 3.803262 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568458 2.873866 6.370757 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152848 6.369616 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984173 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253780 9.939945 4.325982 5.685710 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597846 21 C 5.815149 3.378823 5.778012 4.225759 1.341996 22 C 1.715946 6.003191 10.123844 5.050717 5.824236 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633959 11.094540 5.128279 6.686211 25 C 7.007684 4.991188 6.177032 4.081132 2.086264 26 C 4.701166 8.725077 12.399305 6.498741 7.830374 27 C 4.971837 8.047446 11.021924 4.846453 6.771984 28 C 6.076208 9.999025 13.500724 7.426587 8.872032 29 C 6.289646 9.411721 12.242453 6.027475 7.950357 30 C 6.757450 10.306448 13.428884 7.223431 8.924595 31 C 8.191464 11.705091 14.694258 8.461685 10.185154 32 H 2.791066 2.394228 6.061518 3.303417 4.044072 33 H 3.270009 3.867563 7.411386 2.534284 2.078944 34 H 3.209296 2.280916 6.431644 3.349234 2.061067 35 H 4.397430 4.980279 6.914918 2.501695 5.187877 36 H 4.821211 3.973565 5.437010 3.109100 5.134316 37 H 3.894852 4.690127 7.066009 3.832068 5.915816 38 H 5.159961 4.537407 6.326986 0.973331 2.546999 39 H 6.416326 4.488972 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430032 42 H 5.669836 2.958611 5.834441 4.872423 2.128915 43 H 2.452487 6.809002 11.083062 6.082799 6.621431 44 H 7.964809 5.990645 6.595629 4.684766 3.126946 45 H 4.427670 8.699794 12.636815 6.990912 8.064044 46 H 4.900798 7.421496 10.094467 3.914618 6.097287 47 H 6.778662 10.862141 14.497752 8.467754 9.786915 48 H 7.115441 9.888853 12.361819 6.193064 8.263487 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939124 13.027021 0.000000 10 C 3.209966 2.970124 4.411982 10.365812 0.000000 11 C 2.487135 4.469430 5.834295 10.043275 1.555769 12 C 3.581007 2.426866 3.601457 10.440336 1.547696 13 C 4.646237 3.295228 4.151505 11.791662 1.531796 14 C 2.990740 5.401145 6.896868 10.057732 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080335 4.239034 12.903992 2.561977 17 C 5.450279 3.625339 4.532016 12.157365 2.550762 18 C 1.380407 6.091756 7.842416 6.862883 4.402047 19 C 6.838115 4.971760 4.699931 14.195380 3.854831 20 C 6.787463 4.593971 4.967211 13.508904 3.841881 21 C 6.092456 2.198801 1.321991 12.494301 3.526308 22 C 2.315317 6.488871 7.938758 7.763511 4.758429 23 C 7.360700 5.161071 5.025305 14.443276 4.321192 24 C 2.459640 6.863799 8.777021 5.388012 5.521765 25 C 6.526659 1.322102 1.355286 12.089950 4.072602 26 C 3.738947 8.063299 9.888810 4.831451 6.811549 27 C 2.839515 6.681070 8.776501 4.833391 5.579571 28 C 4.876647 8.952136 10.866476 3.508777 7.915605 29 C 4.223791 7.725745 9.861659 3.509797 6.879820 30 C 5.069495 8.800608 10.853499 2.596070 7.944414 31 C 6.473674 9.958409 12.036886 1.157859 9.274106 32 H 3.328334 4.935350 5.914346 10.939699 2.141181 33 H 3.021864 2.719780 4.205537 9.465229 2.158579 34 H 3.983159 3.302077 3.914871 11.045180 2.200462 35 H 2.745700 5.332776 7.092705 9.261815 2.808155 36 H 4.029909 5.488410 6.788944 11.017044 2.767011 37 H 3.216615 6.408051 7.849735 10.085619 3.494075 38 H 3.793323 2.056057 4.155113 9.725328 1.936520 39 H 5.212225 3.584640 4.916231 11.443651 2.722620 40 H 7.580828 5.773860 5.178969 15.045208 4.715652 41 H 7.524698 5.210717 5.614633 13.910563 4.717539 42 H 6.390488 3.226154 2.154151 13.049822 3.916043 43 H 3.357917 7.318861 8.665000 7.727034 5.768931 44 H 7.261540 2.101835 2.150317 12.339724 4.910940 45 H 4.091757 8.458464 10.125702 5.636079 7.098667 46 H 2.465327 5.913167 8.071490 5.653778 4.793282 47 H 5.842034 9.910754 11.762730 3.486958 8.898078 48 H 4.859239 7.871069 10.070521 3.488244 7.212907 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413634 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449437 4.864489 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431326 6.004332 5.389248 22 C 3.914220 4.497983 6.158667 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557744 7.015992 5.309532 3.584436 25 C 5.598197 3.472857 4.011137 6.515060 6.178058 26 C 6.158342 6.705486 8.314006 6.566630 4.720261 27 C 5.220269 5.804031 7.018253 5.359215 4.124497 28 C 7.352371 7.842420 9.418112 7.639627 5.970763 29 C 6.583376 7.084606 8.291868 6.625604 5.510191 30 C 7.534129 8.006994 9.407914 7.664512 6.299916 31 C 8.917970 9.344190 10.716219 8.976325 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161323 5.044253 3.425975 5.658816 6.477104 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941255 2.861602 3.750794 6.231776 5.522239 43 H 4.949315 5.355859 7.154967 5.826328 3.494614 44 H 6.457981 4.455882 4.798663 7.242042 7.036864 45 H 6.334380 6.879591 8.581742 6.861416 4.839873 46 H 4.573022 5.191682 6.164954 4.615578 3.722039 47 H 8.290727 8.752560 10.406935 8.609104 6.866841 48 H 7.054411 7.519943 8.542383 6.965683 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398097 4.190178 6.857568 4.126808 4.810239 22 C 6.645749 7.245282 1.368252 8.000831 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253362 9.116282 25 C 4.530518 4.160754 7.376256 5.128556 4.793546 26 C 9.120746 9.105984 2.508358 10.482706 10.472969 27 C 8.091295 7.513272 2.483404 9.388917 8.886502 28 C 10.315663 10.099426 3.779040 11.669339 11.478155 29 C 9.414258 8.684320 3.762842 10.693707 10.045166 30 C 10.446902 9.911032 4.266837 11.764979 11.284590 31 C 11.800690 11.136590 5.705031 13.103473 12.499016 32 H 2.764789 3.838772 4.315547 3.982448 4.802749 33 H 4.122619 4.471436 3.646387 5.449180 5.723258 34 H 2.942622 4.212121 4.664336 4.231379 5.212358 35 H 4.562686 3.779968 4.065107 5.580957 4.942165 36 H 3.396572 2.952240 5.333822 4.171889 3.800952 37 H 4.583019 4.585397 4.292713 5.540187 5.537589 38 H 3.965333 2.860468 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330056 4.696268 7.080702 3.993441 5.207702 43 H 7.560503 8.280086 2.212981 8.906815 9.541346 44 H 5.404998 4.680727 8.118806 5.875285 5.197060 45 H 9.245233 9.498292 2.735603 10.610033 10.839691 46 H 7.320688 6.546637 2.670843 8.573770 7.909260 47 H 11.252733 11.133507 4.656008 12.615145 12.510781 48 H 9.752970 8.767687 4.633069 10.977082 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758936 8.821418 0.000000 24 C 7.918220 2.537392 9.766434 0.000000 25 C 2.090236 7.695719 5.221102 8.150181 0.000000 26 C 9.003374 3.025040 11.070241 1.401045 9.316758 27 C 8.078541 3.766068 9.710869 1.400616 7.961464 28 C 10.076510 4.406673 12.172462 2.421670 10.187101 29 C 9.257000 4.947777 10.945537 2.421381 8.959759 30 C 10.190541 5.204642 12.115775 2.791943 10.024394 31 C 11.451321 6.618711 13.392894 4.230154 11.141226 32 H 4.771640 4.231917 4.832356 5.696926 5.925474 33 H 3.247464 3.810829 6.103122 4.673968 3.887819 34 H 2.644020 4.430034 5.190935 5.953009 4.134144 35 H 6.319814 4.864809 5.706906 4.855062 6.508475 36 H 5.987922 5.799204 4.310923 6.371331 6.459723 37 H 6.876794 4.681365 5.933981 5.332528 7.535318 38 H 3.771931 5.618760 5.064298 5.613399 3.253626 39 H 4.686727 7.215977 3.373129 7.353767 4.248608 40 H 4.576606 8.516309 2.162656 9.981156 5.824614 41 H 5.648945 9.387091 2.140922 9.782586 5.311068 42 H 1.081176 6.848204 4.882650 8.255970 3.151150 43 H 7.545283 1.079838 9.791167 2.941990 8.480725 44 H 3.134362 8.546864 5.754871 8.764129 1.080414 45 H 9.151818 2.730061 11.315512 2.161485 9.687395 46 H 7.431107 4.028041 8.798796 2.145881 7.197735 47 H 10.952673 5.071805 13.167740 3.406368 11.125391 48 H 9.584016 5.889872 11.097351 3.406282 9.060795 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806694 6.148997 8.075952 7.527913 8.390403 33 H 5.777862 4.945325 6.873929 6.188541 7.049714 34 H 6.985815 6.416472 8.216180 7.736834 8.546334 35 H 6.174868 4.652225 7.114073 5.834958 6.967789 36 H 7.647683 6.341417 8.703444 7.575835 8.671493 37 H 6.463105 5.534489 7.556013 6.774837 7.691221 38 H 6.953324 5.251456 7.813102 6.339490 7.545541 39 H 8.744639 6.942993 9.630147 8.022091 9.308766 40 H 11.152242 10.223568 12.387284 11.555183 12.571278 41 H 11.163651 9.422911 12.095396 10.502768 11.794637 42 H 9.271304 8.578379 10.424469 9.811855 10.669300 43 H 2.918964 4.303474 4.249728 5.302145 5.278850 44 H 9.937197 8.431329 10.706486 9.320228 10.423628 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374521 3.334602 0.000000 34 H 9.924492 2.566978 1.782948 0.000000 35 H 8.216365 3.061722 4.256661 4.694777 0.000000 36 H 9.955452 2.505353 4.743357 4.526531 1.777876 37 H 9.003820 2.489527 4.906077 4.832812 1.774883 38 H 8.724910 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291173 4.512846 4.671383 3.443195 40 H 13.936261 4.519375 6.127593 4.697638 6.468640 41 H 12.945125 5.776035 6.578454 6.220291 5.492452 42 H 11.977005 4.679782 3.639204 2.536351 6.705823 43 H 6.621318 5.168725 4.626634 5.191920 5.927366 44 H 11.451983 6.865455 4.777051 5.185851 7.122933 45 H 4.587884 6.828322 5.988083 6.993200 6.630755 46 H 4.602633 5.585743 4.437607 5.914228 3.811034 47 H 2.673017 8.952827 7.771466 9.058249 8.129072 48 H 2.673021 8.063416 6.671828 8.275711 6.063631 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621773 2.399864 0.000000 40 H 4.995302 6.212456 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210642 6.993529 4.582495 5.349876 4.205961 43 H 6.844189 5.659184 6.596724 8.270927 9.355824 44 H 7.145232 8.296223 3.771418 4.611076 6.599772 45 H 7.948996 6.662765 7.476525 9.249037 11.191688 46 H 5.522713 4.943209 4.327151 5.919775 9.460099 47 H 9.684727 8.462089 8.848635 10.690285 13.295997 48 H 7.829934 7.198242 6.429593 8.000160 11.895197 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429068 7.498162 0.000000 44 H 5.515666 4.167306 9.335140 0.000000 45 H 11.601649 9.297638 2.271443 10.387130 0.000000 46 H 8.400219 7.998422 4.771059 7.636314 4.294261 47 H 13.148887 11.253856 4.707478 11.655099 2.462726 48 H 10.447390 10.229825 6.321806 9.306356 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467959329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000367 -0.000003154 -0.000001810 2 9 0.000000256 -0.000002415 -0.000000595 3 9 -0.000000111 0.000001240 -0.000000301 4 8 -0.000000183 0.000001468 0.000000585 5 7 -0.000000156 -0.000000945 0.000002617 6 7 0.000000162 -0.000000181 -0.000001239 7 7 -0.000000343 0.000000107 0.000003908 8 7 -0.000000420 -0.000001148 0.000004838 9 7 -0.000000244 0.000002744 0.000000103 10 6 -0.000000061 0.000000044 0.000000054 11 6 0.000000102 -0.000000424 -0.000001683 12 6 0.000000005 -0.000001280 0.000001313 13 6 -0.000000076 0.000000310 -0.000000057 14 6 0.000000088 0.000001006 -0.000002839 15 6 0.000000240 -0.000001074 -0.000001629 16 6 0.000000169 -0.000000859 -0.000000448 17 6 -0.000000121 0.000001899 0.000000306 18 6 0.000000181 -0.000001089 -0.000001430 19 6 0.000000109 -0.000000627 -0.000000417 20 6 -0.000000193 0.000002233 0.000000095 21 6 0.000000234 -0.000002248 0.000003508 22 6 0.000000397 -0.000002736 -0.000001627 23 6 -0.000000105 0.000000946 -0.000000216 24 6 0.000000131 -0.000000309 -0.000001015 25 6 -0.000000049 0.000000060 0.000004654 26 6 0.000000037 -0.000001131 -0.000001328 27 6 -0.000000103 0.000001281 -0.000000369 28 6 0.000000089 -0.000000378 -0.000000914 29 6 -0.000000234 0.000002116 -0.000000211 30 6 -0.000000058 0.000001300 -0.000000494 31 6 -0.000000202 0.000002077 -0.000000118 32 1 0.000000264 -0.000001414 -0.000002098 33 1 0.000000014 -0.000001432 0.000001540 34 1 0.000000205 -0.000002568 0.000000785 35 1 -0.000000039 0.000001994 -0.000002375 36 1 0.000000057 0.000001482 -0.000002897 37 1 0.000000194 0.000000667 -0.000004038 38 1 -0.000000233 0.000001485 0.000001721 39 1 -0.000000314 0.000002878 0.000000452 40 1 0.000000182 -0.000001614 -0.000000714 41 1 -0.000000347 0.000003441 0.000000288 42 1 0.000000068 -0.000003094 0.000002935 43 1 0.000000438 -0.000003716 -0.000001609 44 1 -0.000000496 0.000001075 0.000005744 45 1 0.000000348 -0.000002354 -0.000001724 46 1 -0.000000134 0.000001947 -0.000000300 47 1 0.000000193 -0.000000974 -0.000001175 48 1 -0.000000308 0.000003361 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005744 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000037 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 95 DE= -1.77D-11 DEPred=-5.70D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00195 0.00260 0.00355 0.00506 0.00567 Eigenvalues --- 0.00918 0.00993 0.01270 0.01448 0.01513 Eigenvalues --- 0.01670 0.01856 0.01954 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02189 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02276 0.02283 0.02341 0.02495 Eigenvalues --- 0.02507 0.02687 0.02803 0.02931 0.04039 Eigenvalues --- 0.04880 0.05166 0.05250 0.05540 0.05623 Eigenvalues --- 0.05644 0.05734 0.06024 0.06658 0.07039 Eigenvalues --- 0.07709 0.08322 0.08383 0.09256 0.12568 Eigenvalues --- 0.14423 0.14819 0.15780 0.15950 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16020 0.16080 0.16204 0.16278 0.17112 Eigenvalues --- 0.17724 0.19597 0.20600 0.21392 0.22057 Eigenvalues --- 0.22467 0.22738 0.23405 0.23948 0.24041 Eigenvalues --- 0.24371 0.24526 0.24913 0.24969 0.25055 Eigenvalues --- 0.25353 0.25683 0.25978 0.26939 0.27728 Eigenvalues --- 0.28234 0.29133 0.29558 0.30674 0.31580 Eigenvalues --- 0.32606 0.33020 0.34001 0.34180 0.34468 Eigenvalues --- 0.34565 0.34577 0.34675 0.34971 0.35244 Eigenvalues --- 0.35439 0.35475 0.35507 0.35555 0.35631 Eigenvalues --- 0.35691 0.35728 0.35925 0.36090 0.36302 Eigenvalues --- 0.37097 0.39907 0.40730 0.42454 0.42597 Eigenvalues --- 0.42970 0.43262 0.44517 0.45983 0.46359 Eigenvalues --- 0.46729 0.46859 0.47378 0.47589 0.47632 Eigenvalues --- 0.48028 0.48815 0.49855 0.50631 0.52614 Eigenvalues --- 0.53066 0.53295 0.54733 0.56926 0.60941 Eigenvalues --- 0.63914 0.65717 1.29358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.37832066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95251844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 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3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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=-4.444901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560131 2.612015 2 9 0 -3.552208 -0.911014 1.745673 3 9 0 -6.943075 -0.983059 -1.477789 4 8 0 -0.785011 0.298117 -1.230236 5 7 0 -2.192980 2.003653 0.778990 6 7 0 1.566531 -1.041450 0.239815 7 7 0 -1.985867 2.739942 -0.332072 8 7 0 -3.815945 3.469114 0.763719 9 7 0 8.688773 0.796601 -1.724850 10 6 0 -1.505401 -0.183546 -0.122290 11 6 0 -0.868996 -1.543428 0.285300 12 6 0 -1.379011 0.831684 1.039043 13 6 0 -2.976901 -0.398792 -0.489382 14 6 0 -0.780944 -2.493047 -0.912032 15 6 0 0.495679 -1.356657 0.897401 16 6 0 -3.934027 -0.757209 0.457719 17 6 0 -3.423582 -0.245675 -1.802501 18 6 0 2.664847 -0.936500 1.069400 19 6 0 -5.270648 -0.959323 0.161977 20 6 0 -4.756602 -0.439938 -2.153054 21 6 0 -3.293479 2.441145 1.410224 22 6 0 2.410091 -1.179603 2.391562 23 6 0 -5.655598 -0.793392 -1.159907 24 6 0 3.969121 -0.574427 0.483280 25 6 0 -2.982706 3.607683 -0.296145 26 6 0 5.153944 -0.668174 1.225123 27 6 0 4.027178 -0.126941 -0.842658 28 6 0 6.370091 -0.314426 0.662795 29 6 0 5.239192 0.227788 -1.415787 30 6 0 6.414213 0.136015 -0.662033 31 6 0 7.674193 0.501970 -1.251081 32 1 0 -1.523722 -1.975465 1.049609 33 1 0 -0.333118 1.138603 1.117523 34 1 0 -1.706388 0.406879 1.987932 35 1 0 -0.117203 -2.072688 -1.668184 36 1 0 -1.769031 -2.648678 -1.351100 37 1 0 -0.384586 -3.459326 -0.593033 38 1 0 -1.019289 1.235592 -1.346975 39 1 0 -2.698139 0.024316 -2.560903 40 1 0 -5.980147 -1.232950 0.932588 41 1 0 -5.100876 -0.322056 -3.173281 42 1 0 -3.660546 1.989059 2.321170 43 1 0 3.088555 -1.148505 3.231068 44 1 0 -3.105048 4.364395 -1.057535 45 1 0 5.132310 -1.032005 2.246694 46 1 0 3.108869 -0.059715 -1.414045 47 1 0 7.285581 -0.390050 1.238557 48 1 0 5.282052 0.576432 -2.441526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972951 3.358163 6.047884 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079811 4.867986 7 N 5.886528 4.483295 6.304548 2.865530 1.348880 8 N 7.040643 4.496590 5.884314 4.818469 2.186739 9 N 9.346849 12.837527 15.734768 9.499774 11.231151 10 C 3.803263 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568461 2.873867 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954426 4.152846 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817684 2.984172 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253780 9.939945 4.325982 5.685712 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368813 4.107621 2.351941 4.143653 4.597845 21 C 5.815153 3.378822 5.778005 4.225756 1.341996 22 C 1.715946 6.003193 10.123845 5.050718 5.824240 23 C 7.474331 3.588939 1.339634 4.991890 4.855152 24 C 3.982022 7.633959 11.094540 5.128278 6.686212 25 C 7.007686 4.991190 6.177031 4.081130 2.086264 26 C 4.701166 8.725081 12.399306 6.498746 7.830389 27 C 4.971836 8.047442 11.021923 4.846447 6.771967 28 C 6.076208 9.999028 13.500725 7.426591 8.872045 29 C 6.289644 9.411718 12.242453 6.027470 7.950342 30 C 6.757449 10.306448 13.428884 7.223431 8.924595 31 C 8.191463 11.705091 14.694259 8.461685 10.185153 32 H 2.791065 2.394226 6.061519 3.303417 4.044072 33 H 3.270011 3.867564 7.411386 2.534284 2.078943 34 H 3.209300 2.280917 6.431643 3.349234 2.061067 35 H 4.397429 4.980277 6.914917 2.501695 5.187876 36 H 4.821210 3.973562 5.437010 3.109100 5.134316 37 H 3.894851 4.690125 7.066009 3.832068 5.915815 38 H 5.159962 4.537408 6.326988 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915079 40 H 6.945646 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669842 2.958608 5.834430 4.872420 2.128915 43 H 2.452487 6.809004 11.083064 6.082800 6.621434 44 H 7.964811 5.990648 6.595629 4.684764 3.126947 45 H 4.427670 8.699800 12.636816 6.990919 8.064072 46 H 4.900796 7.421488 10.094465 3.914604 6.097253 47 H 6.778662 10.862147 14.497753 8.467760 9.786937 48 H 7.115440 9.888847 12.361818 6.193055 8.263461 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939120 13.027021 0.000000 10 C 3.209966 2.970125 4.411979 10.365812 0.000000 11 C 2.487135 4.469430 5.834293 10.043276 1.555769 12 C 3.581008 2.426866 3.601456 10.440336 1.547696 13 C 4.646236 3.295230 4.151500 11.791662 1.531796 14 C 2.990740 5.401145 6.896865 10.057734 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080339 4.239031 12.903992 2.561977 17 C 5.450279 3.625340 4.532007 12.157365 2.550762 18 C 1.380407 6.091755 7.842419 6.862883 4.402048 19 C 6.838115 4.971764 4.699927 14.195380 3.854831 20 C 6.787463 4.593973 4.967201 13.508905 3.841881 21 C 6.092456 2.198801 1.321991 12.494302 3.526305 22 C 2.315317 6.488872 7.938764 7.763510 4.758430 23 C 7.360700 5.161074 5.025298 14.443276 4.321192 24 C 2.459640 6.863798 8.777023 5.388012 5.521765 25 C 6.526657 1.322102 1.355286 12.089947 4.072601 26 C 3.738944 8.063313 9.888831 4.831451 6.811554 27 C 2.839517 6.681049 8.776482 4.833390 5.579566 28 C 4.876645 8.952148 10.866495 3.508777 7.915609 29 C 4.223793 7.725726 9.861641 3.509797 6.879816 30 C 5.069495 8.800605 10.853500 2.596070 7.944414 31 C 6.473674 9.958406 12.036887 1.157859 9.274106 32 H 3.328334 4.935351 5.914344 10.939699 2.141181 33 H 3.021865 2.719778 4.205538 9.465229 2.158579 34 H 3.983160 3.302077 3.914871 11.045181 2.200462 35 H 2.745700 5.332776 7.092701 9.261816 2.808155 36 H 4.029909 5.488411 6.788939 11.017046 2.767011 37 H 3.216615 6.408052 7.849732 10.085621 3.494075 38 H 3.793321 2.056057 4.155110 9.725326 1.936520 39 H 5.212225 3.584640 4.916222 11.443652 2.722620 40 H 7.580828 5.773864 5.178966 15.045208 4.715652 41 H 7.524697 5.210718 5.614622 13.910564 4.717539 42 H 6.390490 3.226154 2.154151 13.049824 3.916039 43 H 3.357917 7.318862 8.665006 7.727031 5.768932 44 H 7.261538 2.101835 2.150317 12.339720 4.910939 45 H 4.091752 8.458491 10.125738 5.636080 7.098674 46 H 2.465333 5.913128 8.071453 5.653778 4.793271 47 H 5.842032 9.910775 11.762759 3.486958 8.898084 48 H 4.859242 7.871036 10.070489 3.488244 7.212901 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670316 4.413636 5.877776 4.268769 2.216168 19 C 4.441951 4.372847 2.449437 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797957 2.528503 3.431321 6.004328 5.389249 22 C 3.914220 4.497986 6.158668 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557746 7.015992 5.309531 3.584436 25 C 5.598195 3.472857 4.011136 6.515058 6.178057 26 C 6.158340 6.705499 8.314009 6.566620 4.720259 27 C 5.220272 5.804019 7.018249 5.359227 4.124499 28 C 7.352369 7.842431 9.418115 7.639619 5.970762 29 C 6.583378 7.084596 8.291865 6.625614 5.510193 30 C 7.534129 8.006994 9.407914 7.664513 6.299916 31 C 8.917971 9.344190 10.716219 8.976326 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761480 3.748614 39 H 3.728868 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658814 6.477103 41 H 5.600209 5.738211 3.423518 5.337440 6.997306 42 H 4.941253 2.861602 3.750787 6.231772 5.522241 43 H 4.949315 5.355863 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798662 7.242040 7.036863 45 H 6.334374 6.879612 8.581747 6.861398 4.839869 46 H 4.573028 5.191657 6.164947 4.615601 3.722043 47 H 8.290724 8.752576 10.406939 8.609092 6.866839 48 H 7.054415 7.519925 8.542378 6.965700 6.147734 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398093 4.190170 6.857572 4.126803 4.810231 22 C 6.645750 7.245283 1.368252 8.000833 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475047 9.253362 9.116282 25 C 4.530519 4.160750 7.376257 5.128557 4.793543 26 C 9.120749 9.105986 2.508357 10.482708 10.472970 27 C 8.091291 7.513270 2.483404 9.388914 8.886501 28 C 10.315666 10.099428 3.779039 11.669341 11.478156 29 C 9.414255 8.684318 3.762841 10.693705 10.045165 30 C 10.446902 9.911033 4.266836 11.764979 11.284590 31 C 11.800690 11.136591 5.705031 13.103473 12.499017 32 H 2.764788 3.838773 4.315547 3.982448 4.802750 33 H 4.122619 4.471435 3.646389 5.449180 5.723258 34 H 2.942622 4.212120 4.664339 4.231378 5.212357 35 H 4.562684 3.779968 4.065106 5.580955 4.942165 36 H 3.396570 2.952241 5.333821 4.171887 3.800953 37 H 4.583017 4.585397 4.292711 5.540186 5.537589 38 H 3.965334 2.860469 4.912199 5.016836 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330050 4.696259 7.080707 3.993432 5.207691 43 H 7.560504 8.280087 2.212981 8.906816 9.541348 44 H 5.405000 4.680724 8.118807 5.875287 5.197058 45 H 9.245237 9.498294 2.735602 10.610036 10.839692 46 H 7.320682 6.546633 2.670843 8.573765 7.909257 47 H 11.252738 11.133510 4.656007 12.615149 12.510783 48 H 9.752965 8.767684 4.633069 10.977078 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826679 0.000000 23 C 4.758929 8.821419 0.000000 24 C 7.918223 2.537391 9.766434 0.000000 25 C 2.090236 7.695722 5.221100 8.150181 0.000000 26 C 9.003393 3.025041 11.070242 1.401045 9.316775 27 C 8.078524 3.766065 9.710868 1.400616 7.961442 28 C 10.076528 4.406673 12.172463 2.421669 10.187116 29 C 9.256985 4.947775 10.945535 2.421381 8.959738 30 C 10.190542 5.204641 12.115775 2.791942 10.024393 31 C 11.451322 6.618709 13.392894 4.230153 11.141223 32 H 4.771638 4.231916 4.832356 5.696925 5.925473 33 H 3.247465 3.810833 6.103121 4.673970 3.887819 34 H 2.644020 4.430039 5.190934 5.953012 4.134144 35 H 6.319811 4.864808 5.706905 4.855062 6.508472 36 H 5.987917 5.799203 4.310922 6.371331 6.459720 37 H 6.876791 4.681363 5.933981 5.332528 7.535316 38 H 3.771928 5.618761 5.064300 5.613398 3.253624 39 H 4.686720 7.215978 3.373129 7.353768 4.248603 40 H 4.576603 8.516310 2.162656 9.981156 5.824617 41 H 5.648936 9.387092 2.140922 9.782586 5.311064 42 H 1.081176 6.848212 4.882639 8.255975 3.151150 43 H 7.545290 1.079838 9.791168 2.941989 8.480729 44 H 3.134362 8.546867 5.754871 8.764128 1.080414 45 H 9.151851 2.730064 11.315513 2.161485 9.687426 46 H 7.431074 4.028037 8.798793 2.145881 7.197694 47 H 10.952700 5.071806 13.167742 3.406368 11.125417 48 H 9.583990 5.889869 11.097349 3.406282 9.060760 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806691 6.149000 8.075949 7.527915 8.390403 33 H 5.777878 4.945309 6.873942 6.188528 7.049714 34 H 6.985827 6.416462 8.216191 7.736826 8.546335 35 H 6.174859 4.652238 7.114066 5.834969 6.967790 36 H 7.647673 6.341428 8.703437 7.575846 8.671494 37 H 6.463090 5.534506 7.556001 6.774851 7.691222 38 H 6.953332 5.251443 7.813109 6.339479 7.545539 39 H 8.744641 6.942991 9.630149 8.022089 9.308767 40 H 11.152244 10.223566 12.387286 11.555181 12.571278 41 H 11.163651 9.422911 12.095397 10.502768 11.794638 42 H 9.271324 8.578366 10.424487 9.811843 10.669304 43 H 2.918967 4.303469 4.249729 5.302140 5.278847 44 H 9.937215 8.431306 10.706501 9.320205 10.423625 45 H 1.084642 3.403609 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374521 3.334602 0.000000 34 H 9.924493 2.566978 1.782948 0.000000 35 H 8.216367 3.061722 4.256661 4.694778 0.000000 36 H 9.955454 2.505353 4.743357 4.526531 1.777876 37 H 9.003822 2.489527 4.906077 4.832812 1.774883 38 H 8.724908 4.038435 2.560076 3.504351 3.444074 39 H 10.465613 4.291174 4.512846 4.671383 3.443196 40 H 13.936260 4.519375 6.127593 4.697637 6.468639 41 H 12.945125 5.776037 6.578453 6.220290 5.492452 42 H 11.977008 4.679780 3.639206 2.536351 6.705819 43 H 6.621314 5.168725 4.626637 5.191925 5.927365 44 H 11.451979 6.865455 4.777050 5.185851 7.122931 45 H 4.587884 6.828315 5.988110 6.993221 6.630738 46 H 4.602633 5.585749 4.437575 5.914208 3.811061 47 H 2.673017 8.952824 7.771486 9.058265 8.129060 48 H 2.673021 8.063421 6.671806 8.275696 6.063650 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399864 0.000000 40 H 4.995299 6.212454 5.991679 4.955479 0.000000 41 H 4.453617 6.224431 4.735084 2.503623 4.296627 42 H 6.210636 6.993525 4.582493 5.349867 4.205954 43 H 6.844188 5.659182 6.596724 8.270928 9.355826 44 H 7.145230 8.296221 3.771416 4.611071 6.599776 45 H 7.948979 6.662738 7.476538 9.249040 11.191691 46 H 5.522735 4.943242 4.327124 5.919771 9.460094 47 H 9.684716 8.462070 8.848647 10.690288 13.296000 48 H 7.829951 7.198267 6.429574 8.000158 11.895194 41 42 43 44 45 41 H 0.000000 42 H 6.132275 0.000000 43 H 10.429069 7.498172 0.000000 44 H 5.515662 4.167306 9.335143 0.000000 45 H 11.601649 9.297671 2.271453 10.387162 0.000000 46 H 8.400218 7.998393 4.771053 7.636270 4.294261 47 H 13.148888 11.253884 4.707481 11.655126 2.462726 48 H 10.447389 10.229802 6.321800 9.306317 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469114916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000470 -0.000003194 -0.000001902 2 9 0.000000275 -0.000002416 -0.000000563 3 9 -0.000000041 0.000001251 -0.000000289 4 8 -0.000000174 0.000001383 0.000000576 5 7 -0.000000063 -0.000001308 0.000002796 6 7 -0.000000029 -0.000000228 -0.000001290 7 7 -0.000000248 0.000000255 0.000003518 8 7 -0.000000045 -0.000001353 0.000004669 9 7 -0.000000317 0.000002732 0.000000145 10 6 0.000000059 0.000000024 0.000000005 11 6 0.000000166 -0.000000384 -0.000001639 12 6 0.000000115 -0.000001453 0.000001259 13 6 0.000000009 0.000000363 0.000000041 14 6 0.000000088 0.000001013 -0.000002819 15 6 0.000000178 -0.000001025 -0.000001646 16 6 0.000000073 -0.000000886 -0.000000337 17 6 -0.000000254 0.000001907 0.000000113 18 6 0.000000213 -0.000001132 -0.000001186 19 6 0.000000078 -0.000000617 -0.000000486 20 6 -0.000000192 0.000002219 0.000000116 21 6 -0.000000169 -0.000001705 0.000003474 22 6 0.000000329 -0.000002724 -0.000001581 23 6 -0.000000135 0.000000945 -0.000000215 24 6 0.000000059 -0.000000338 -0.000001025 25 6 -0.000000425 0.000000185 0.000005012 26 6 0.000000333 -0.000001050 -0.000001267 27 6 -0.000000033 0.000001324 -0.000000633 28 6 0.000000061 -0.000000294 -0.000001037 29 6 -0.000000114 0.000002054 -0.000000150 30 6 -0.000000123 0.000001272 -0.000000405 31 6 -0.000000152 0.000002075 -0.000000158 32 1 0.000000253 -0.000001412 -0.000002094 33 1 0.000000062 -0.000001392 0.000001544 34 1 0.000000154 -0.000002573 0.000000811 35 1 -0.000000030 0.000002001 -0.000002385 36 1 0.000000030 0.000001470 -0.000002914 37 1 0.000000195 0.000000665 -0.000004044 38 1 -0.000000283 0.000001559 0.000001741 39 1 -0.000000272 0.000002898 0.000000440 40 1 0.000000200 -0.000001610 -0.000000717 41 1 -0.000000334 0.000003440 0.000000306 42 1 0.000000106 -0.000003154 0.000002943 43 1 0.000000443 -0.000003711 -0.000001619 44 1 -0.000000440 0.000000974 0.000005797 45 1 0.000000313 -0.000002332 -0.000001650 46 1 -0.000000188 0.000001905 -0.000000314 47 1 0.000000123 -0.000000939 -0.000001173 48 1 -0.000000324 0.000003318 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005797 RMS 0.000001583 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 0.000000055 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 96 DE= 7.73D-12 DEPred=-4.44D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00276 0.00377 0.00508 0.00569 Eigenvalues --- 0.00913 0.00997 0.01278 0.01451 0.01513 Eigenvalues --- 0.01670 0.01856 0.01958 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02191 0.02199 Eigenvalues --- 0.02205 0.02210 0.02222 0.02237 0.02257 Eigenvalues --- 0.02273 0.02276 0.02283 0.02342 0.02498 Eigenvalues --- 0.02507 0.02688 0.02799 0.02998 0.04041 Eigenvalues --- 0.04882 0.05184 0.05250 0.05609 0.05646 Eigenvalues --- 0.05711 0.05740 0.06039 0.06694 0.07037 Eigenvalues --- 0.07696 0.08325 0.08387 0.09257 0.12569 Eigenvalues --- 0.14490 0.15033 0.15814 0.15954 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16019 0.16080 0.16204 0.16283 0.17123 Eigenvalues --- 0.17726 0.19709 0.20691 0.21444 0.22057 Eigenvalues --- 0.22479 0.22754 0.23409 0.23977 0.24066 Eigenvalues --- 0.24392 0.24529 0.24914 0.24978 0.25070 Eigenvalues --- 0.25366 0.25674 0.25980 0.26947 0.27724 Eigenvalues --- 0.28341 0.29134 0.29548 0.30701 0.31591 Eigenvalues --- 0.32674 0.33180 0.33984 0.34191 0.34480 Eigenvalues --- 0.34566 0.34577 0.34673 0.34971 0.35240 Eigenvalues --- 0.35452 0.35477 0.35506 0.35564 0.35636 Eigenvalues --- 0.35693 0.35734 0.35927 0.36093 0.36297 Eigenvalues --- 0.37124 0.39922 0.40742 0.42478 0.42572 Eigenvalues --- 0.43027 0.43301 0.44596 0.46006 0.46386 Eigenvalues --- 0.46730 0.46847 0.47387 0.47581 0.47643 Eigenvalues --- 0.48064 0.48997 0.49856 0.50626 0.52653 Eigenvalues --- 0.53118 0.53312 0.54778 0.56922 0.60945 Eigenvalues --- 0.64084 0.65749 1.29411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.58758609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23319 0.76681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 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-3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.826535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560137 2.612012 2 9 0 -3.552209 -0.911017 1.745671 3 9 0 -6.943076 -0.983056 -1.477791 4 8 0 -0.785011 0.298119 -1.230236 5 7 0 -2.192980 2.003651 0.778995 6 7 0 1.566530 -1.041451 0.239814 7 7 0 -1.985868 2.739942 -0.332067 8 7 0 -3.815941 3.469117 0.763731 9 7 0 8.688773 0.796600 -1.724851 10 6 0 -1.505401 -0.183546 -0.122291 11 6 0 -0.868996 -1.543429 0.285296 12 6 0 -1.379011 0.831682 1.039044 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780945 -2.493046 -0.912038 15 6 0 0.495679 -1.356659 0.897399 16 6 0 -3.934027 -0.757209 0.457717 17 6 0 -3.423583 -0.245672 -1.802502 18 6 0 2.664846 -0.936501 1.069399 19 6 0 -5.270648 -0.959323 0.161975 20 6 0 -4.756603 -0.439935 -2.153055 21 6 0 -3.293475 2.441145 1.410233 22 6 0 2.410090 -1.179606 2.391561 23 6 0 -5.655598 -0.793389 -1.159909 24 6 0 3.969121 -0.574428 0.483280 25 6 0 -2.982705 3.607685 -0.296135 26 6 0 5.153941 -0.668151 1.225131 27 6 0 4.027181 -0.126965 -0.842666 28 6 0 6.370088 -0.314403 0.662802 29 6 0 5.239196 0.227763 -1.415796 30 6 0 6.414213 0.136014 -0.662034 31 6 0 7.674193 0.501969 -1.251082 32 1 0 -1.523722 -1.975468 1.049605 33 1 0 -0.333117 1.138600 1.117525 34 1 0 -1.706388 0.406874 1.987932 35 1 0 -0.117203 -2.072684 -1.668188 36 1 0 -1.769031 -2.648676 -1.351106 37 1 0 -0.384586 -3.459325 -0.593040 38 1 0 -1.019290 1.235594 -1.346973 39 1 0 -2.698139 0.024320 -2.560903 40 1 0 -5.980147 -1.232951 0.932586 41 1 0 -5.100877 -0.322051 -3.173282 42 1 0 -3.660541 1.989058 2.321179 43 1 0 3.088553 -1.148511 3.231066 44 1 0 -3.105048 4.364399 -1.057523 45 1 0 5.132304 -1.031961 2.246709 46 1 0 3.108875 -0.059757 -1.414059 47 1 0 7.285575 -0.390009 1.238571 48 1 0 5.282057 0.576389 -2.441541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972950 3.358162 6.047885 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079812 4.867986 7 N 5.886528 4.483294 6.304547 2.865530 1.348880 8 N 7.040642 4.496591 5.884321 4.818472 2.186739 9 N 9.346850 12.837528 15.734768 9.499774 11.231152 10 C 3.803263 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568460 2.873866 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152847 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817684 2.984173 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253780 9.939945 4.325982 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368813 4.107621 2.351941 4.143653 4.597846 21 C 5.815152 3.378824 5.778012 4.225758 1.341996 22 C 1.715946 6.003192 10.123844 5.050718 5.824238 23 C 7.474331 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633959 11.094540 5.128279 6.686212 25 C 7.007685 4.991190 6.177034 4.081131 2.086264 26 C 4.701166 8.725078 12.399305 6.498743 7.830378 27 C 4.971837 8.047445 11.021924 4.846452 6.771980 28 C 6.076208 9.999026 13.500724 7.426588 8.872035 29 C 6.289645 9.411721 12.242453 6.027474 7.950353 30 C 6.757450 10.306448 13.428884 7.223431 8.924595 31 C 8.191464 11.705091 14.694259 8.461685 10.185154 32 H 2.791065 2.394227 6.061518 3.303417 4.044072 33 H 3.270010 3.867563 7.411386 2.534284 2.078944 34 H 3.209299 2.280916 6.431643 3.349234 2.061067 35 H 4.397429 4.980278 6.914917 2.501696 5.187877 36 H 4.821210 3.973564 5.437010 3.109100 5.134316 37 H 3.894851 4.690126 7.066009 3.832068 5.915816 38 H 5.159962 4.537408 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915080 40 H 6.945645 2.580627 2.607604 5.831931 4.984156 41 H 8.321794 5.190506 2.589462 4.773545 5.430031 42 H 5.669839 2.958612 5.834438 4.872422 2.128915 43 H 2.452487 6.809003 11.083063 6.082800 6.621433 44 H 7.964811 5.990648 6.595632 4.684766 3.126946 45 H 4.427670 8.699795 12.636815 6.990914 8.064051 46 H 4.900798 7.421494 10.094466 3.914615 6.097278 47 H 6.778662 10.862143 14.497752 8.467755 9.786921 48 H 7.115441 9.888851 12.361819 6.193062 8.263481 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939122 13.027021 0.000000 10 C 3.209966 2.970124 4.411981 10.365812 0.000000 11 C 2.487135 4.469430 5.834295 10.043275 1.555769 12 C 3.581007 2.426866 3.601457 10.440337 1.547696 13 C 4.646236 3.295230 4.151505 11.791662 1.531796 14 C 2.990740 5.401145 6.896868 10.057733 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080337 4.239035 12.903992 2.561977 17 C 5.450279 3.625340 4.532014 12.157365 2.550762 18 C 1.380407 6.091755 7.842417 6.862883 4.402048 19 C 6.838115 4.971762 4.699932 14.195380 3.854831 20 C 6.787463 4.593973 4.967210 13.508905 3.841881 21 C 6.092456 2.198801 1.321991 12.494301 3.526307 22 C 2.315317 6.488871 7.938760 7.763511 4.758430 23 C 7.360700 5.161073 5.025305 14.443276 4.321192 24 C 2.459640 6.863798 8.777021 5.388012 5.521765 25 C 6.526658 1.322102 1.355286 12.089948 4.072602 26 C 3.738946 8.063302 9.888815 4.831451 6.811551 27 C 2.839515 6.681064 8.776496 4.833391 5.579570 28 C 4.876646 8.952139 10.866480 3.508777 7.915606 29 C 4.223792 7.725740 9.861654 3.509797 6.879819 30 C 5.069495 8.800607 10.853499 2.596070 7.944414 31 C 6.473674 9.958408 12.036886 1.157859 9.274106 32 H 3.328334 4.935350 5.914346 10.939699 2.141181 33 H 3.021864 2.719779 4.205537 9.465230 2.158579 34 H 3.983160 3.302077 3.914871 11.045181 2.200462 35 H 2.745701 5.332776 7.092704 9.261815 2.808155 36 H 4.029909 5.488411 6.788944 11.017045 2.767011 37 H 3.216615 6.408051 7.849735 10.085620 3.494075 38 H 3.793322 2.056057 4.155112 9.725327 1.936520 39 H 5.212225 3.584640 4.916228 11.443652 2.722620 40 H 7.580828 5.773863 5.178971 15.045208 4.715652 41 H 7.524698 5.210718 5.614631 13.910563 4.717539 42 H 6.390489 3.226154 2.154151 13.049823 3.916042 43 H 3.357917 7.318862 8.665003 7.727033 5.768932 44 H 7.261538 2.101835 2.150317 12.339721 4.910940 45 H 4.091756 8.458470 10.125711 5.636079 7.098669 46 H 2.465328 5.913157 8.071480 5.653778 4.793279 47 H 5.842034 9.910759 11.762737 3.486958 8.898080 48 H 4.859239 7.871060 10.070512 3.488244 7.212906 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413635 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431326 6.004331 5.389249 22 C 3.914220 4.497985 6.158667 4.777194 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557745 7.015992 5.309532 3.584436 25 C 5.598197 3.472857 4.011138 6.515060 6.178057 26 C 6.158342 6.705490 8.314007 6.566627 4.720260 27 C 5.220270 5.804029 7.018252 5.359218 4.124497 28 C 7.352370 7.842423 9.418113 7.639625 5.970763 29 C 6.583376 7.084604 8.291867 6.625607 5.510192 30 C 7.534129 8.006994 9.407914 7.664512 6.299916 31 C 8.917970 9.344190 10.716219 8.976325 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721006 1.089966 2.898342 4.204260 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690524 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658815 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941255 2.861602 3.750792 6.231775 5.522240 43 H 4.949315 5.355862 7.154968 5.826328 3.494614 44 H 6.457981 4.455882 4.798664 7.242042 7.036864 45 H 6.334378 6.879597 8.581744 6.861411 4.839872 46 H 4.573024 5.191676 6.164952 4.615584 3.722040 47 H 8.290726 8.752565 10.406936 8.609101 6.866840 48 H 7.054412 7.519939 8.542382 6.965688 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398097 4.190176 6.857569 4.126808 4.810237 22 C 6.645750 7.245283 1.368252 8.000832 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475047 9.253362 9.116282 25 C 4.530520 4.160754 7.376256 5.128559 4.793547 26 C 9.120747 9.105985 2.508357 10.482707 10.472970 27 C 8.091294 7.513272 2.483404 9.388916 8.886502 28 C 10.315664 10.099427 3.779040 11.669339 11.478155 29 C 9.414257 8.684320 3.762842 10.693706 10.045166 30 C 10.446902 9.911033 4.266837 11.764979 11.284590 31 C 11.800690 11.136591 5.705031 13.103473 12.499016 32 H 2.764788 3.838772 4.315547 3.982448 4.802750 33 H 4.122619 4.471436 3.646388 5.449180 5.723258 34 H 2.942621 4.212121 4.664338 4.231378 5.212357 35 H 4.562685 3.779968 4.065107 5.580956 4.942165 36 H 3.396571 2.952241 5.333821 4.171888 3.800953 37 H 4.583018 4.585397 4.292712 5.540186 5.537589 38 H 3.965333 2.860468 4.912200 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330055 4.696265 7.080704 3.993440 5.207699 43 H 7.560503 8.280087 2.212981 8.906815 9.541347 44 H 5.405000 4.680728 8.118806 5.875289 5.197062 45 H 9.245234 9.498293 2.735603 10.610034 10.839691 46 H 7.320687 6.546636 2.670843 8.573768 7.909259 47 H 11.252734 11.133508 4.656007 12.615146 12.510781 48 H 9.752969 8.767686 4.633069 10.977081 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826676 0.000000 23 C 4.758936 8.821419 0.000000 24 C 7.918221 2.537392 9.766434 0.000000 25 C 2.090236 7.695720 5.221104 8.150181 0.000000 26 C 9.003379 3.025040 11.070241 1.401045 9.316761 27 C 8.078536 3.766067 9.710869 1.400616 7.961458 28 C 10.076515 4.406673 12.172462 2.421669 10.187104 29 C 9.256996 4.947776 10.945536 2.421381 8.959753 30 C 10.190541 5.204642 12.115775 2.791943 10.024393 31 C 11.451321 6.618710 13.392894 4.230154 11.141224 32 H 4.771640 4.231916 4.832356 5.696926 5.925474 33 H 3.247464 3.810831 6.103122 4.673969 3.887819 34 H 2.644020 4.430037 5.190934 5.953011 4.134144 35 H 6.319813 4.864808 5.706905 4.855062 6.508474 36 H 5.987921 5.799204 4.310922 6.371331 6.459723 37 H 6.876793 4.681364 5.933981 5.332528 7.535318 38 H 3.771930 5.618761 5.064299 5.613399 3.253625 39 H 4.686725 7.215978 3.373129 7.353768 4.248607 40 H 4.576607 8.516310 2.162656 9.981155 5.824618 41 H 5.648943 9.387092 2.140922 9.782586 5.311069 42 H 1.081176 6.848208 4.882647 8.255972 3.151150 43 H 7.545287 1.079838 9.791167 2.941990 8.480727 44 H 3.134362 8.546865 5.754874 8.764128 1.080414 45 H 9.151826 2.730061 11.315512 2.161485 9.687402 46 H 7.431098 4.028040 8.798795 2.145881 7.197724 47 H 10.952680 5.071805 13.167740 3.406368 11.125397 48 H 9.584009 5.889872 11.097350 3.406282 9.060785 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806693 6.148998 8.075951 7.527913 8.390403 33 H 5.777866 4.945321 6.873933 6.188538 7.049714 34 H 6.985819 6.416470 8.216184 7.736833 8.546335 35 H 6.174866 4.652229 7.114071 5.834961 6.967789 36 H 7.647680 6.341420 8.703442 7.575838 8.671493 37 H 6.463101 5.534494 7.556010 6.774840 7.691221 38 H 6.953326 5.251453 7.813104 6.339487 7.545540 39 H 8.744640 6.942993 9.630148 8.022091 9.308766 40 H 11.152242 10.223568 12.387284 11.555182 12.571278 41 H 11.163651 9.422911 12.095397 10.502768 11.794637 42 H 9.271309 8.578376 10.424474 9.811852 10.669301 43 H 2.918964 4.303473 4.249728 5.302143 5.278849 44 H 9.937201 8.431322 10.706489 9.320220 10.423626 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374522 3.334602 0.000000 34 H 9.924493 2.566978 1.782948 0.000000 35 H 8.216366 3.061722 4.256661 4.694777 0.000000 36 H 9.955453 2.505353 4.743357 4.526531 1.777876 37 H 9.003820 2.489527 4.906077 4.832812 1.774883 38 H 8.724909 4.038435 2.560077 3.504351 3.444074 39 H 10.465613 4.291174 4.512846 4.671383 3.443196 40 H 13.936261 4.519375 6.127593 4.697637 6.468639 41 H 12.945125 5.776036 6.578454 6.220290 5.492452 42 H 11.977006 4.679782 3.639205 2.536351 6.705822 43 H 6.621317 5.168724 4.626636 5.191923 5.927366 44 H 11.451980 6.865456 4.777050 5.185851 7.122933 45 H 4.587884 6.828320 5.988091 6.993206 6.630751 46 H 4.602633 5.585744 4.437599 5.914224 3.811042 47 H 2.673017 8.952826 7.771471 9.058254 8.129069 48 H 2.673021 8.063418 6.671823 8.275708 6.063636 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399864 0.000000 40 H 4.995300 6.212454 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296627 42 H 6.210641 6.993528 4.582494 5.349873 4.205961 43 H 6.844188 5.659182 6.596725 8.270928 9.355825 44 H 7.145232 8.296223 3.771417 4.611075 6.599777 45 H 7.948992 6.662758 7.476528 9.249038 11.191689 46 H 5.522719 4.943218 4.327144 5.919774 9.460098 47 H 9.684724 8.462084 8.848638 10.690286 13.295998 48 H 7.829939 7.198249 6.429588 8.000160 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429068 7.498167 0.000000 44 H 5.515667 4.167306 9.335141 0.000000 45 H 11.601649 9.297647 2.271445 10.387137 0.000000 46 H 8.400219 7.998414 4.771058 7.636301 4.294261 47 H 13.148887 11.253864 4.707479 11.655105 2.462726 48 H 10.447390 10.229819 6.321805 9.306345 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467468004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000421 -0.000003139 -0.000001891 2 9 0.000000262 -0.000002415 -0.000000592 3 9 -0.000000074 0.000001244 -0.000000293 4 8 -0.000000161 0.000001409 0.000000568 5 7 -0.000000041 -0.000001160 0.000002758 6 7 0.000000096 -0.000000196 -0.000001321 7 7 -0.000000243 0.000000246 0.000003667 8 7 -0.000000171 -0.000001242 0.000004723 9 7 -0.000000226 0.000002749 0.000000097 10 6 0.000000010 0.000000010 0.000000052 11 6 0.000000150 -0.000000423 -0.000001654 12 6 0.000000059 -0.000001396 0.000001294 13 6 -0.000000011 0.000000357 -0.000000024 14 6 0.000000085 0.000001020 -0.000002824 15 6 0.000000152 -0.000001074 -0.000001571 16 6 0.000000072 -0.000000888 -0.000000341 17 6 -0.000000201 0.000001903 0.000000182 18 6 0.000000186 -0.000001124 -0.000001278 19 6 0.000000105 -0.000000619 -0.000000449 20 6 -0.000000218 0.000002222 0.000000121 21 6 -0.000000064 -0.000001952 0.000003462 22 6 0.000000354 -0.000002739 -0.000001590 23 6 -0.000000094 0.000000954 -0.000000236 24 6 0.000000065 -0.000000316 -0.000001032 25 6 -0.000000349 0.000000104 0.000004867 26 6 0.000000262 -0.000001109 -0.000001269 27 6 -0.000000049 0.000001340 -0.000000549 28 6 0.000000117 -0.000000301 -0.000001135 29 6 -0.000000051 0.000002106 -0.000000106 30 6 -0.000000001 0.000001300 -0.000000473 31 6 -0.000000439 0.000002011 -0.000000013 32 1 0.000000262 -0.000001408 -0.000002108 33 1 0.000000041 -0.000001406 0.000001533 34 1 0.000000182 -0.000002567 0.000000802 35 1 -0.000000031 0.000001999 -0.000002388 36 1 0.000000041 0.000001479 -0.000002907 37 1 0.000000193 0.000000668 -0.000004039 38 1 -0.000000263 0.000001539 0.000001733 39 1 -0.000000288 0.000002884 0.000000443 40 1 0.000000192 -0.000001610 -0.000000717 41 1 -0.000000335 0.000003439 0.000000301 42 1 0.000000095 -0.000003130 0.000002948 43 1 0.000000442 -0.000003711 -0.000001618 44 1 -0.000000454 0.000001005 0.000005779 45 1 0.000000321 -0.000002381 -0.000001693 46 1 -0.000000181 0.000001953 -0.000000297 47 1 0.000000124 -0.000000992 -0.000001184 48 1 -0.000000344 0.000003357 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005779 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000033 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 97 DE= -2.09D-11 DEPred=-1.83D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00211 0.00257 0.00354 0.00508 0.00567 Eigenvalues --- 0.00921 0.00997 0.01267 0.01449 0.01513 Eigenvalues --- 0.01672 0.01856 0.01954 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02189 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02257 Eigenvalues --- 0.02272 0.02276 0.02283 0.02341 0.02495 Eigenvalues --- 0.02507 0.02687 0.02805 0.02933 0.04040 Eigenvalues --- 0.04881 0.05164 0.05254 0.05519 0.05619 Eigenvalues --- 0.05644 0.05734 0.06031 0.06651 0.07038 Eigenvalues --- 0.07714 0.08319 0.08383 0.09254 0.12566 Eigenvalues --- 0.14400 0.14796 0.15767 0.15952 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16019 0.16079 0.16203 0.16274 0.17114 Eigenvalues --- 0.17733 0.19583 0.20592 0.21386 0.22060 Eigenvalues --- 0.22465 0.22737 0.23403 0.23944 0.24045 Eigenvalues --- 0.24372 0.24530 0.24915 0.24969 0.25067 Eigenvalues --- 0.25354 0.25678 0.25978 0.26935 0.27722 Eigenvalues --- 0.28212 0.29132 0.29562 0.30662 0.31584 Eigenvalues --- 0.32585 0.32992 0.34004 0.34189 0.34466 Eigenvalues --- 0.34566 0.34576 0.34674 0.34970 0.35238 Eigenvalues --- 0.35443 0.35475 0.35507 0.35556 0.35631 Eigenvalues --- 0.35694 0.35731 0.35927 0.36090 0.36298 Eigenvalues --- 0.37092 0.39858 0.40735 0.42484 0.42561 Eigenvalues --- 0.42988 0.43241 0.44527 0.45979 0.46363 Eigenvalues --- 0.46727 0.46839 0.47378 0.47574 0.47635 Eigenvalues --- 0.48037 0.48800 0.49854 0.50637 0.52598 Eigenvalues --- 0.53066 0.53288 0.54741 0.56921 0.60929 Eigenvalues --- 0.63944 0.65695 1.29354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.80586722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11260484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 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2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89203 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 -0.00000 0.00000 -0.00001 -0.00001 3.02885 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 -0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12546 0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 -0.00000 0.00000 -0.00001 -0.00001 1.96438 D14 -2.24266 -0.00000 0.00000 -0.00001 -0.00001 -2.24267 D15 -0.17232 0.00000 0.00000 -0.00001 -0.00001 -0.17233 D16 -0.02049 0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 0.00000 0.00000 0.00001 0.00001 -3.01883 D19 0.12907 0.00000 0.00000 0.00001 0.00001 0.12907 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 -0.00000 0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 -0.00000 -0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95759 -0.00000 0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 -0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 D64 -1.28021 0.00000 0.00000 0.00000 0.00000 -1.28020 D65 -2.25863 0.00000 0.00000 0.00000 0.00000 -2.25862 D66 0.88208 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17268 0.00000 0.00000 0.00000 0.00000 -0.17268 D68 2.96803 -0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D86 -3.12599 -0.00000 0.00000 0.00000 0.00000 -3.12598 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95424 0.00000 0.00000 0.00004 0.00004 -2.95420 D90 0.18753 0.00000 0.00000 0.00004 0.00004 0.18757 D91 0.19624 0.00000 0.00000 0.00004 0.00004 0.19628 D92 -2.94518 0.00000 0.00000 0.00004 0.00004 -2.94514 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 0.00000 0.00000 0.02235 D103 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11942 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.792770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751457 -1.560129 2.612017 2 9 0 -3.552208 -0.911009 1.745675 3 9 0 -6.943075 -0.983060 -1.477786 4 8 0 -0.785010 0.298114 -1.230237 5 7 0 -2.192979 2.003654 0.778986 6 7 0 1.566531 -1.041450 0.239817 7 7 0 -1.985866 2.739941 -0.332078 8 7 0 -3.815947 3.469112 0.763708 9 7 0 8.688772 0.796604 -1.724849 10 6 0 -1.505400 -0.183547 -0.122290 11 6 0 -0.868996 -1.543428 0.285303 12 6 0 -1.379010 0.831686 1.039041 13 6 0 -2.976901 -0.398792 -0.489381 14 6 0 -0.780945 -2.493050 -0.912027 15 6 0 0.495679 -1.356656 0.897404 16 6 0 -3.934027 -0.757207 0.457721 17 6 0 -3.423582 -0.245678 -1.802500 18 6 0 2.664847 -0.936500 1.069401 19 6 0 -5.270648 -0.959321 0.161980 20 6 0 -4.756602 -0.439942 -2.153052 21 6 0 -3.293480 2.441145 1.410216 22 6 0 2.410092 -1.179602 2.391564 23 6 0 -5.655598 -0.793392 -1.159905 24 6 0 3.969121 -0.574427 0.483281 25 6 0 -2.982707 3.607680 -0.296155 26 6 0 5.153947 -0.668195 1.225117 27 6 0 4.027175 -0.126919 -0.842650 28 6 0 6.370094 -0.314446 0.662789 29 6 0 5.239189 0.227810 -1.415779 30 6 0 6.414212 0.136017 -0.662032 31 6 0 7.674192 0.501973 -1.251080 32 1 0 -1.523722 -1.975463 1.049613 33 1 0 -0.333116 1.138605 1.117519 34 1 0 -1.706387 0.406883 1.987931 35 1 0 -0.117203 -2.072692 -1.668180 36 1 0 -1.769031 -2.648681 -1.351095 37 1 0 -0.384586 -3.459328 -0.593026 38 1 0 -1.019288 1.235589 -1.346978 39 1 0 -2.698138 0.024310 -2.560903 40 1 0 -5.980147 -1.232945 0.932592 41 1 0 -5.100876 -0.322062 -3.173280 42 1 0 -3.660548 1.989061 2.321163 43 1 0 3.088556 -1.148503 3.231069 44 1 0 -3.105050 4.364390 -1.057546 45 1 0 5.132315 -1.032043 2.246682 46 1 0 3.108864 -0.059678 -1.414032 47 1 0 7.285586 -0.390086 1.238545 48 1 0 5.282046 0.576471 -2.441512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972953 3.358162 6.047883 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079811 4.867985 7 N 5.886530 4.483295 6.304547 2.865530 1.348881 8 N 7.040646 4.496586 5.884307 4.818468 2.186739 9 N 9.346848 12.837526 15.734767 9.499772 11.231147 10 C 3.803264 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568463 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827549 14 C 3.954426 4.152846 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817684 2.984172 4.305182 16 C 5.219141 1.352134 3.584909 3.725481 3.279757 17 C 6.216647 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253780 9.939945 4.325982 5.685712 19 C 6.529119 2.337405 2.342309 4.862135 4.316475 20 C 7.368814 4.107621 2.351941 4.143653 4.597844 21 C 5.815156 3.378819 5.778000 4.225754 1.341996 22 C 1.715946 6.003193 10.123845 5.050719 5.824242 23 C 7.474332 3.588939 1.339634 4.991889 4.855151 24 C 3.982021 7.633958 11.094539 5.128278 6.686212 25 C 7.007689 4.991188 6.177027 4.081129 2.086264 26 C 4.701166 8.725083 12.399306 6.498749 7.830399 27 C 4.971835 8.047438 11.021922 4.846442 6.771954 28 C 6.076208 9.999030 13.500725 7.426593 8.872052 29 C 6.289644 9.411714 12.242452 6.027466 7.950330 30 C 6.757449 10.306447 13.428884 7.223430 8.924592 31 C 8.191462 11.705089 14.694258 8.461684 10.185150 32 H 2.791065 2.394226 6.061518 3.303417 4.044072 33 H 3.270014 3.867564 7.411385 2.534284 2.078943 34 H 3.209301 2.280917 6.431644 3.349234 2.061067 35 H 4.397428 4.980278 6.914917 2.501695 5.187876 36 H 4.821209 3.973563 5.437010 3.109100 5.134315 37 H 3.894849 4.690125 7.066009 3.832068 5.915815 38 H 5.159963 4.537408 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915079 40 H 6.945646 2.580627 2.607603 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669844 2.958603 5.834424 4.872418 2.128915 43 H 2.452488 6.809004 11.083064 6.082801 6.621436 44 H 7.964814 5.990646 6.595624 4.684763 3.126946 45 H 4.427671 8.699804 12.636816 6.990924 8.064089 46 H 4.900795 7.421481 10.094463 3.914594 6.097229 47 H 6.778663 10.862150 14.497754 8.467764 9.786950 48 H 7.115438 9.888841 12.361816 6.193048 8.263441 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042067 2.254249 0.000000 9 N 7.613454 10.939116 13.027019 0.000000 10 C 3.209965 2.970125 4.411977 10.365811 0.000000 11 C 2.487135 4.469430 5.834291 10.043276 1.555769 12 C 3.581007 2.426866 3.601456 10.440333 1.547696 13 C 4.646236 3.295230 4.151496 11.791661 1.531796 14 C 2.990740 5.401145 6.896862 10.057735 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080338 4.239026 12.903991 2.561977 17 C 5.450279 3.625341 4.532003 12.157364 2.550762 18 C 1.380407 6.091756 7.842421 6.862882 4.402048 19 C 6.838115 4.971763 4.699921 14.195379 3.854831 20 C 6.787462 4.593973 4.967196 13.508904 3.841881 21 C 6.092455 2.198801 1.321991 12.494299 3.526303 22 C 2.315318 6.488874 7.938767 7.763509 4.758431 23 C 7.360699 5.161074 5.025291 14.443275 4.321192 24 C 2.459640 6.863797 8.777024 5.388011 5.521765 25 C 6.526656 1.322102 1.355286 12.089944 4.072599 26 C 3.738943 8.063323 9.888843 4.831451 6.811556 27 C 2.839519 6.681035 8.776468 4.833390 5.579562 28 C 4.876644 8.952156 10.866505 3.508777 7.915611 29 C 4.223795 7.725712 9.861628 3.509796 6.879812 30 C 5.069495 8.800602 10.853498 2.596070 7.944413 31 C 6.473674 9.958402 12.036884 1.157859 9.274104 32 H 3.328335 4.935351 5.914342 10.939699 2.141181 33 H 3.021863 2.719778 4.205539 9.465225 2.158579 34 H 3.983159 3.302077 3.914871 11.045177 2.200462 35 H 2.745700 5.332776 7.092699 9.261818 2.808155 36 H 4.029909 5.488411 6.788936 11.017047 2.767011 37 H 3.216616 6.408052 7.849729 10.085624 3.494074 38 H 3.793321 2.056057 4.155109 9.725324 1.936520 39 H 5.212224 3.584640 4.916218 11.443651 2.722620 40 H 7.580828 5.773864 5.178960 15.045206 4.715652 41 H 7.524697 5.210718 5.614617 13.910563 4.717539 42 H 6.390489 3.226154 2.154151 13.049822 3.916037 43 H 3.357917 7.318864 8.665010 7.727029 5.768933 44 H 7.261537 2.101835 2.150317 12.339717 4.910938 45 H 4.091750 8.458509 10.125760 5.636080 7.098679 46 H 2.465336 5.913101 8.071426 5.653778 4.793263 47 H 5.842031 9.910789 11.762777 3.486957 8.898088 48 H 4.859244 7.871014 10.070467 3.488244 7.212894 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413636 5.877776 4.268769 2.216168 19 C 4.441951 4.372847 2.449437 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797955 2.528503 3.431317 6.004326 5.389248 22 C 3.914220 4.497988 6.158668 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557745 7.015992 5.309532 3.584436 25 C 5.598194 3.472857 4.011133 6.515056 6.178057 26 C 6.158338 6.705505 8.314011 6.566614 4.720258 27 C 5.220274 5.804009 7.018247 5.359235 4.124500 28 C 7.352368 7.842436 9.418116 7.639615 5.970761 29 C 6.583380 7.084587 8.291862 6.625621 5.510194 30 C 7.534129 8.006992 9.407913 7.664514 6.299916 31 C 8.917970 9.344187 10.716218 8.976327 7.720202 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204261 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658815 6.477103 41 H 5.600209 5.738211 3.423518 5.337440 6.997306 42 H 4.941251 2.861602 3.750783 6.231769 5.522240 43 H 4.949315 5.355864 7.154969 5.826327 3.494614 44 H 6.457978 4.455882 4.798660 7.242038 7.036863 45 H 6.334371 6.879625 8.581750 6.861386 4.839867 46 H 4.573032 5.191638 6.164942 4.615616 3.722045 47 H 8.290722 8.752585 10.406941 8.609084 6.866838 48 H 7.054418 7.519910 8.542374 6.965712 6.147735 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398088 4.190167 6.857573 4.126798 4.810226 22 C 6.645751 7.245284 1.368252 8.000833 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475047 9.253362 9.116282 25 C 4.530516 4.160747 7.376258 5.128553 4.793539 26 C 9.120751 9.105987 2.508357 10.482710 10.472971 27 C 8.091289 7.513268 2.483404 9.388912 8.886500 28 C 10.315667 10.099429 3.779039 11.669342 11.478157 29 C 9.414252 8.684316 3.762841 10.693703 10.045164 30 C 10.446901 9.911032 4.266836 11.764978 11.284590 31 C 11.800689 11.136590 5.705030 13.103472 12.499016 32 H 2.764788 3.838772 4.315547 3.982448 4.802750 33 H 4.122619 4.471435 3.646390 5.449180 5.723258 34 H 2.942623 4.212121 4.664339 4.231379 5.212357 35 H 4.562685 3.779969 4.065105 5.580956 4.942165 36 H 3.396570 2.952241 5.333820 4.171888 3.800953 37 H 4.583018 4.585397 4.292711 5.540186 5.537589 38 H 3.965334 2.860469 4.912200 5.016836 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330044 4.696255 7.080708 3.993426 5.207686 43 H 7.560505 8.280088 2.212980 8.906817 9.541348 44 H 5.404996 4.680721 8.118808 5.875283 5.197053 45 H 9.245240 9.498296 2.735602 10.610038 10.839693 46 H 7.320677 6.546629 2.670843 8.573761 7.909255 47 H 11.252740 11.133512 4.656007 12.615150 12.510784 48 H 9.752961 8.767681 4.633069 10.977075 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826682 0.000000 23 C 4.758924 8.821420 0.000000 24 C 7.918224 2.537391 9.766434 0.000000 25 C 2.090236 7.695725 5.221096 8.150182 0.000000 26 C 9.003404 3.025042 11.070243 1.401045 9.316787 27 C 8.078512 3.766064 9.710866 1.400616 7.961428 28 C 10.076537 4.406674 12.172464 2.421669 10.187126 29 C 9.256973 4.947773 10.945534 2.421381 8.959724 30 C 10.190541 5.204640 12.115775 2.791942 10.024391 31 C 11.451319 6.618708 13.392893 4.230153 11.141221 32 H 4.771636 4.231917 4.832356 5.696926 5.925472 33 H 3.247466 3.810835 6.103121 4.673969 3.887819 34 H 2.644020 4.430039 5.190935 5.953010 4.134144 35 H 6.319809 4.864807 5.706905 4.855062 6.508471 36 H 5.987914 5.799203 4.310922 6.371331 6.459718 37 H 6.876789 4.681362 5.933981 5.332528 7.535314 38 H 3.771927 5.618762 5.064300 5.613398 3.253623 39 H 4.686717 7.215979 3.373129 7.353767 4.248600 40 H 4.576598 8.516311 2.162656 9.981155 5.824613 41 H 5.648932 9.387092 2.140922 9.782586 5.311060 42 H 1.081176 6.848215 4.882633 8.255975 3.151150 43 H 7.545294 1.079838 9.791169 2.941988 8.480732 44 H 3.134362 8.546870 5.754867 8.764129 1.080414 45 H 9.151871 2.730067 11.315514 2.161485 9.687448 46 H 7.431050 4.028035 8.798790 2.145881 7.197667 47 H 10.952715 5.071807 13.167743 3.406368 11.125434 48 H 9.583969 5.889867 11.097347 3.406281 9.060736 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806689 6.149002 8.075948 7.527917 8.390404 33 H 5.777886 4.945296 6.873948 6.188516 7.049711 34 H 6.985833 6.416452 8.216194 7.736816 8.546332 35 H 6.174853 4.652246 7.114061 5.834977 6.967791 36 H 7.647668 6.341435 8.703433 7.575852 8.671495 37 H 6.463082 5.534518 7.555995 6.774862 7.691224 38 H 6.953337 5.251434 7.813113 6.339471 7.545538 39 H 8.744642 6.942989 9.630150 8.022088 9.308766 40 H 11.152245 10.223564 12.387287 11.555179 12.571277 41 H 11.163652 9.422910 12.095398 10.502767 11.794637 42 H 9.271335 8.578354 10.424496 9.811832 10.669302 43 H 2.918969 4.303466 4.249730 5.302137 5.278846 44 H 9.937227 8.431291 10.706512 9.320190 10.423623 45 H 1.084642 3.403609 2.134423 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374518 3.334602 0.000000 34 H 9.924489 2.566979 1.782948 0.000000 35 H 8.216368 3.061722 4.256661 4.694778 0.000000 36 H 9.955455 2.505353 4.743357 4.526531 1.777876 37 H 9.003824 2.489527 4.906078 4.832812 1.774883 38 H 8.724906 4.038435 2.560075 3.504351 3.444074 39 H 10.465612 4.291174 4.512845 4.671383 3.443196 40 H 13.936259 4.519375 6.127594 4.697638 6.468639 41 H 12.945125 5.776036 6.578453 6.220291 5.492452 42 H 11.977006 4.679778 3.639208 2.536351 6.705817 43 H 6.621313 5.168725 4.626640 5.191925 5.927365 44 H 11.451976 6.865454 4.777050 5.185851 7.122929 45 H 4.587884 6.828312 5.988127 6.993233 6.630726 46 H 4.602632 5.585752 4.437551 5.914192 3.811079 47 H 2.673017 8.952822 7.771497 9.058273 8.129052 48 H 2.673021 8.063424 6.671787 8.275682 6.063662 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621774 2.399864 0.000000 40 H 4.995300 6.212454 5.991679 4.955479 0.000000 41 H 4.453617 6.224431 4.735084 2.503623 4.296627 42 H 6.210633 6.993523 4.582492 5.349864 4.205948 43 H 6.844188 5.659181 6.596725 8.270928 9.355827 44 H 7.145227 8.296219 3.771415 4.611068 6.599772 45 H 7.948968 6.662721 7.476548 9.249041 11.191694 46 H 5.522749 4.943264 4.327106 5.919767 9.460090 47 H 9.684708 8.462059 8.848654 10.690289 13.296002 48 H 7.829962 7.198284 6.429561 8.000155 11.895190 41 42 43 44 45 41 H 0.000000 42 H 6.132270 0.000000 43 H 10.429069 7.498176 0.000000 44 H 5.515658 4.167306 9.335146 0.000000 45 H 11.601649 9.297691 2.271460 10.387184 0.000000 46 H 8.400216 7.998371 4.771049 7.636241 4.294261 47 H 13.148889 11.253899 4.707484 11.655144 2.462727 48 H 10.447388 10.229783 6.321796 9.306292 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471068672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2467 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000452 -0.000003231 -0.000001846 2 9 0.000000284 -0.000002416 -0.000000540 3 9 -0.000000048 0.000001253 -0.000000293 4 8 -0.000000184 0.000001393 0.000000586 5 7 -0.000000177 -0.000001276 0.000002807 6 7 -0.000000075 -0.000000240 -0.000001256 7 7 -0.000000310 0.000000199 0.000003536 8 7 -0.000000104 -0.000001435 0.000004701 9 7 -0.000000359 0.000002726 0.000000166 10 6 0.000000050 0.000000064 -0.000000030 11 6 0.000000168 -0.000000370 -0.000001652 12 6 0.000000135 -0.000001425 0.000001254 13 6 -0.000000030 0.000000325 0.000000072 14 6 0.000000092 0.000001003 -0.000002818 15 6 0.000000279 -0.000000994 -0.000001711 16 6 0.000000134 -0.000000863 -0.000000423 17 6 -0.000000240 0.000001903 0.000000135 18 6 0.000000266 -0.000001110 -0.000001234 19 6 0.000000040 -0.000000618 -0.000000520 20 6 -0.000000159 0.000002225 0.000000102 21 6 -0.000000071 -0.000001700 0.000003516 22 6 0.000000299 -0.000002717 -0.000001597 23 6 -0.000000152 0.000000932 -0.000000158 24 6 0.000000118 -0.000000347 -0.000001005 25 6 -0.000000284 0.000000235 0.000004973 26 6 0.000000213 -0.000001064 -0.000001290 27 6 -0.000000064 0.000001311 -0.000000580 28 6 -0.000000001 -0.000000339 -0.000000925 29 6 -0.000000219 0.000002048 -0.000000194 30 6 -0.000000139 0.000001286 -0.000000426 31 6 0.000000036 0.000002119 -0.000000248 32 1 0.000000242 -0.000001420 -0.000002076 33 1 0.000000054 -0.000001397 0.000001559 34 1 0.000000147 -0.000002573 0.000000807 35 1 -0.000000036 0.000001997 -0.000002377 36 1 0.000000036 0.000001470 -0.000002911 37 1 0.000000195 0.000000661 -0.000004052 38 1 -0.000000276 0.000001541 0.000001739 39 1 -0.000000281 0.000002902 0.000000452 40 1 0.000000204 -0.000001612 -0.000000711 41 1 -0.000000338 0.000003442 0.000000299 42 1 0.000000108 -0.000003154 0.000002923 43 1 0.000000452 -0.000003712 -0.000001612 44 1 -0.000000457 0.000001011 0.000005770 45 1 0.000000317 -0.000002317 -0.000001658 46 1 -0.000000170 0.000001895 -0.000000313 47 1 0.000000167 -0.000000935 -0.000001144 48 1 -0.000000316 0.000003322 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005770 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 Search for a local minimum. Step number 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 98 DE= 5.68D-11 DEPred=-8.79D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00277 0.00377 0.00508 0.00569 Eigenvalues --- 0.00912 0.01000 0.01276 0.01453 0.01513 Eigenvalues --- 0.01672 0.01856 0.01958 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02191 0.02199 Eigenvalues --- 0.02205 0.02210 0.02222 0.02237 0.02257 Eigenvalues --- 0.02273 0.02276 0.02283 0.02341 0.02498 Eigenvalues --- 0.02508 0.02688 0.02800 0.03010 0.04042 Eigenvalues --- 0.04881 0.05185 0.05253 0.05610 0.05646 Eigenvalues --- 0.05712 0.05740 0.06044 0.06693 0.07033 Eigenvalues --- 0.07699 0.08326 0.08387 0.09256 0.12567 Eigenvalues --- 0.14493 0.15045 0.15807 0.15954 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16019 0.16081 0.16203 0.16278 0.17128 Eigenvalues --- 0.17733 0.19732 0.20716 0.21450 0.22055 Eigenvalues --- 0.22477 0.22755 0.23409 0.23981 0.24062 Eigenvalues --- 0.24395 0.24534 0.24916 0.24981 0.25084 Eigenvalues --- 0.25369 0.25664 0.25981 0.26945 0.27722 Eigenvalues --- 0.28349 0.29119 0.29550 0.30689 0.31588 Eigenvalues --- 0.32666 0.33199 0.33977 0.34193 0.34477 Eigenvalues --- 0.34565 0.34577 0.34673 0.34969 0.35243 Eigenvalues --- 0.35457 0.35477 0.35507 0.35561 0.35635 Eigenvalues --- 0.35692 0.35732 0.35926 0.36093 0.36302 Eigenvalues --- 0.37126 0.39909 0.40742 0.42490 0.42577 Eigenvalues --- 0.43029 0.43310 0.44592 0.46010 0.46380 Eigenvalues --- 0.46727 0.46845 0.47390 0.47573 0.47640 Eigenvalues --- 0.48059 0.48996 0.49854 0.50623 0.52649 Eigenvalues --- 0.53121 0.53315 0.54784 0.56916 0.60952 Eigenvalues --- 0.64113 0.65722 1.29404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.70566077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28712 0.71288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.784571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560137 2.612013 2 9 0 -3.552209 -0.911013 1.745673 3 9 0 -6.943076 -0.983057 -1.477789 4 8 0 -0.785011 0.298117 -1.230237 5 7 0 -2.192979 2.003652 0.778991 6 7 0 1.566530 -1.041451 0.239815 7 7 0 -1.985867 2.739941 -0.332072 8 7 0 -3.815941 3.469117 0.763726 9 7 0 8.688772 0.796603 -1.724849 10 6 0 -1.505401 -0.183547 -0.122291 11 6 0 -0.868997 -1.543429 0.285298 12 6 0 -1.379010 0.831683 1.039042 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780945 -2.493048 -0.912035 15 6 0 0.495679 -1.356659 0.897400 16 6 0 -3.934027 -0.757208 0.457718 17 6 0 -3.423583 -0.245675 -1.802502 18 6 0 2.664846 -0.936501 1.069399 19 6 0 -5.270648 -0.959322 0.161977 20 6 0 -4.756603 -0.439938 -2.153054 21 6 0 -3.293475 2.441147 1.410229 22 6 0 2.410090 -1.179607 2.391561 23 6 0 -5.655599 -0.793390 -1.159908 24 6 0 3.969121 -0.574427 0.483280 25 6 0 -2.982705 3.607684 -0.296141 26 6 0 5.153943 -0.668164 1.225127 27 6 0 4.027178 -0.126951 -0.842661 28 6 0 6.370089 -0.314415 0.662799 29 6 0 5.239193 0.227779 -1.415790 30 6 0 6.414212 0.136016 -0.662033 31 6 0 7.674192 0.501972 -1.251081 32 1 0 -1.523723 -1.975467 1.049607 33 1 0 -0.333116 1.138601 1.117522 34 1 0 -1.706387 0.406876 1.987931 35 1 0 -0.117203 -2.072688 -1.668186 36 1 0 -1.769031 -2.648678 -1.351103 37 1 0 -0.384586 -3.459326 -0.593036 38 1 0 -1.019290 1.235592 -1.346976 39 1 0 -2.698139 0.024315 -2.560904 40 1 0 -5.980147 -1.232947 0.932588 41 1 0 -5.100877 -0.322056 -3.173282 42 1 0 -3.660540 1.989061 2.321175 43 1 0 3.088553 -1.148511 3.231067 44 1 0 -3.105048 4.364396 -1.057530 45 1 0 5.132307 -1.031986 2.246701 46 1 0 3.108871 -0.059733 -1.414051 47 1 0 7.285577 -0.390031 1.238564 48 1 0 5.282053 0.576415 -2.441531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972952 3.358161 6.047884 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079812 4.867985 7 N 5.886530 4.483293 6.304546 2.865530 1.348880 8 N 7.040644 4.496589 5.884320 4.818471 2.186739 9 N 9.346849 12.837526 15.734767 9.499773 11.231148 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568462 2.873866 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954426 4.152848 6.369616 2.809247 5.007366 15 C 1.745486 4.159755 7.817683 2.984173 4.305181 16 C 5.219140 1.352134 3.584909 3.725481 3.279757 17 C 6.216646 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253780 9.939945 4.325983 5.685710 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368813 4.107621 2.351941 4.143653 4.597846 21 C 5.815153 3.378822 5.778011 4.225758 1.341996 22 C 1.715946 6.003192 10.123844 5.050719 5.824239 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633958 11.094539 5.128279 6.686210 25 C 7.007687 4.991189 6.177033 4.081131 2.086264 26 C 4.701166 8.725079 12.399305 6.498745 7.830383 27 C 4.971837 8.047443 11.021923 4.846449 6.771970 28 C 6.076208 9.999027 13.500724 7.426590 8.872039 29 C 6.289645 9.411718 12.242453 6.027471 7.950344 30 C 6.757450 10.306447 13.428884 7.223430 8.924593 31 C 8.191463 11.705089 14.694258 8.461684 10.185151 32 H 2.791065 2.394227 6.061518 3.303417 4.044072 33 H 3.270012 3.867563 7.411386 2.534284 2.078944 34 H 3.209300 2.280916 6.431644 3.349234 2.061067 35 H 4.397429 4.980279 6.914917 2.501695 5.187876 36 H 4.821209 3.973565 5.437010 3.109100 5.134316 37 H 3.894849 4.690127 7.066009 3.832068 5.915815 38 H 5.159964 4.537407 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430032 42 H 5.669841 2.958609 5.834438 4.872422 2.128915 43 H 2.452487 6.809003 11.083063 6.082801 6.621434 44 H 7.964813 5.990646 6.595630 4.684765 3.126946 45 H 4.427670 8.699798 12.636816 6.990918 8.064062 46 H 4.900797 7.421490 10.094465 3.914608 6.097262 47 H 6.778663 10.862145 14.497753 8.467758 9.786928 48 H 7.115440 9.888847 12.361818 6.193057 8.263467 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042067 2.254249 0.000000 9 N 7.613453 10.939118 13.027017 0.000000 10 C 3.209966 2.970124 4.411981 10.365811 0.000000 11 C 2.487135 4.469430 5.834294 10.043275 1.555769 12 C 3.581006 2.426866 3.601457 10.440333 1.547696 13 C 4.646236 3.295229 4.151504 11.791661 1.531796 14 C 2.990741 5.401145 6.896867 10.057734 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080336 4.239034 12.903991 2.561977 17 C 5.450279 3.625340 4.532014 12.157364 2.550762 18 C 1.380407 6.091755 7.842417 6.862883 4.402048 19 C 6.838115 4.971762 4.699930 14.195379 3.854831 20 C 6.787463 4.593973 4.967209 13.508904 3.841881 21 C 6.092454 2.198801 1.321991 12.494297 3.526307 22 C 2.315317 6.488873 7.938762 7.763510 4.758430 23 C 7.360700 5.161073 5.025304 14.443275 4.321192 24 C 2.459640 6.863798 8.777020 5.388012 5.521765 25 C 6.526657 1.322102 1.355286 12.089944 4.072602 26 C 3.738945 8.063308 9.888822 4.831451 6.811552 27 C 2.839517 6.681054 8.776486 4.833390 5.579567 28 C 4.876646 8.952143 10.866486 3.508777 7.915607 29 C 4.223793 7.725730 9.861644 3.509797 6.879816 30 C 5.069495 8.800604 10.853496 2.596070 7.944413 31 C 6.473674 9.958405 12.036882 1.157859 9.274105 32 H 3.328334 4.935350 5.914346 10.939699 2.141181 33 H 3.021863 2.719779 4.205537 9.465226 2.158579 34 H 3.983158 3.302077 3.914871 11.045178 2.200462 35 H 2.745701 5.332776 7.092704 9.261816 2.808155 36 H 4.029909 5.488411 6.788943 11.017046 2.767011 37 H 3.216616 6.408051 7.849734 10.085622 3.494075 38 H 3.793322 2.056057 4.155112 9.725326 1.936520 39 H 5.212224 3.584641 4.916228 11.443651 2.722620 40 H 7.580828 5.773862 5.178968 15.045206 4.715652 41 H 7.524697 5.210718 5.614631 13.910563 4.717539 42 H 6.390487 3.226154 2.154151 13.049819 3.916041 43 H 3.357917 7.318863 8.665004 7.727032 5.768932 44 H 7.261538 2.101835 2.150317 12.339718 4.910940 45 H 4.091754 8.458482 10.125724 5.636079 7.098672 46 H 2.465331 5.913139 8.071462 5.653778 4.793274 47 H 5.842033 9.910767 11.762746 3.486957 8.898082 48 H 4.859241 7.871044 10.070496 3.488244 7.212901 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413635 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719824 4.818157 2.436562 4.643408 6.142647 21 C 4.797958 2.528503 3.431325 6.004330 5.389249 22 C 3.914220 4.497985 6.158668 4.777194 2.434920 23 C 5.055960 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557744 7.015992 5.309532 3.584436 25 C 5.598196 3.472857 4.011137 6.515060 6.178057 26 C 6.158341 6.705493 8.314008 6.566624 4.720260 27 C 5.220271 5.804021 7.018250 5.359224 4.124498 28 C 7.352370 7.842426 9.418114 7.639622 5.970763 29 C 6.583377 7.084597 8.291865 6.625611 5.510192 30 C 7.534129 8.006992 9.407913 7.664513 6.299916 31 C 8.917970 9.344187 10.716218 8.976326 7.720202 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658815 6.477103 41 H 5.600208 5.738212 3.423518 5.337439 6.997305 42 H 4.941255 2.861602 3.750792 6.231775 5.522240 43 H 4.949315 5.355862 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798663 7.242041 7.036864 45 H 6.334376 6.879605 8.581746 6.861404 4.839871 46 H 4.573026 5.191663 6.164949 4.615594 3.722042 47 H 8.290725 8.752569 10.406937 8.609096 6.866840 48 H 7.054414 7.519928 8.542379 6.965695 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398096 4.190176 6.857569 4.126807 4.810237 22 C 6.645750 7.245283 1.368252 8.000832 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475048 9.253362 9.116282 25 C 4.530519 4.160754 7.376256 5.128557 4.793547 26 C 9.120748 9.105985 2.508358 10.482708 10.472970 27 C 8.091292 7.513270 2.483404 9.388915 8.886501 28 C 10.315664 10.099428 3.779040 11.669340 11.478156 29 C 9.414255 8.684319 3.762842 10.693705 10.045165 30 C 10.446901 9.911032 4.266837 11.764978 11.284590 31 C 11.800689 11.136590 5.705031 13.103473 12.499016 32 H 2.764788 3.838772 4.315547 3.982448 4.802749 33 H 4.122619 4.471436 3.646388 5.449180 5.723258 34 H 2.942622 4.212121 4.664337 4.231378 5.212357 35 H 4.562685 3.779968 4.065107 5.580956 4.942165 36 H 3.396572 2.952240 5.333821 4.171889 3.800952 37 H 4.583019 4.585397 4.292712 5.540187 5.537589 38 H 3.965333 2.860468 4.912200 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330054 4.696265 7.080704 3.993438 5.207698 43 H 7.560504 8.280087 2.212981 8.906815 9.541347 44 H 5.404999 4.680727 8.118806 5.875287 5.197061 45 H 9.245236 9.498294 2.735603 10.610035 10.839692 46 H 7.320683 6.546634 2.670844 8.573766 7.909258 47 H 11.252736 11.133509 4.656007 12.615147 12.510782 48 H 9.752966 8.767684 4.633069 10.977079 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826677 0.000000 23 C 4.758935 8.821419 0.000000 24 C 7.918220 2.537392 9.766434 0.000000 25 C 2.090236 7.695722 5.221103 8.150180 0.000000 26 C 9.003384 3.025041 11.070242 1.401045 9.316768 27 C 8.078527 3.766066 9.710868 1.400616 7.961448 28 C 10.076519 4.406673 12.172462 2.421669 10.187109 29 C 9.256986 4.947776 10.945536 2.421381 8.959742 30 C 10.190538 5.204641 12.115775 2.791943 10.024391 31 C 11.451317 6.618709 13.392893 4.230153 11.141221 32 H 4.771639 4.231916 4.832355 5.696926 5.925474 33 H 3.247464 3.810832 6.103122 4.673967 3.887819 34 H 2.644020 4.430037 5.190934 5.953009 4.134144 35 H 6.319813 4.864808 5.706905 4.855063 6.508474 36 H 5.987920 5.799204 4.310922 6.371331 6.459722 37 H 6.876793 4.681363 5.933981 5.332529 7.535317 38 H 3.771930 5.618762 5.064299 5.613398 3.253625 39 H 4.686725 7.215978 3.373129 7.353768 4.248607 40 H 4.576605 8.516310 2.162656 9.981155 5.824616 41 H 5.648943 9.387092 2.140922 9.782586 5.311068 42 H 1.081176 6.848208 4.882646 8.255971 3.151150 43 H 7.545288 1.079838 9.791168 2.941990 8.480729 44 H 3.134362 8.546867 5.754872 8.764128 1.080414 45 H 9.151838 2.730063 11.315513 2.161485 9.687415 46 H 7.431082 4.028039 8.798793 2.145881 7.197706 47 H 10.952688 5.071806 13.167741 3.406368 11.125406 48 H 9.583995 5.889870 11.097349 3.406282 9.060768 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455627 2.455917 1.438211 32 H 6.806692 6.148999 8.075950 7.527915 8.390403 33 H 5.777871 4.945312 6.873936 6.188530 7.049711 34 H 6.985822 6.416463 8.216185 7.736826 8.546333 35 H 6.174862 4.652234 7.114069 5.834966 6.967790 36 H 7.647677 6.341425 8.703440 7.575843 8.671494 37 H 6.463096 5.534502 7.556006 6.774848 7.691223 38 H 6.953330 5.251447 7.813106 6.339482 7.545539 39 H 8.744641 6.942992 9.630148 8.022090 9.308766 40 H 11.152243 10.223566 12.387285 11.555181 12.571278 41 H 11.163651 9.422911 12.095397 10.502768 11.794637 42 H 9.271314 8.578367 10.424478 9.811844 10.669299 43 H 2.918966 4.303471 4.249729 5.302142 5.278848 44 H 9.937208 8.431312 10.706495 9.320210 10.423623 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374518 3.334602 0.000000 34 H 9.924490 2.566978 1.782948 0.000000 35 H 8.216367 3.061722 4.256661 4.694777 0.000000 36 H 9.955454 2.505353 4.743357 4.526531 1.777876 37 H 9.003822 2.489527 4.906077 4.832812 1.774883 38 H 8.724908 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291173 4.512846 4.671383 3.443195 40 H 13.936260 4.519375 6.127593 4.697637 6.468640 41 H 12.945125 5.776035 6.578454 6.220291 5.492452 42 H 11.977002 4.679782 3.639205 2.536351 6.705821 43 H 6.621316 5.168725 4.626637 5.191924 5.927365 44 H 11.451977 6.865455 4.777051 5.185851 7.122932 45 H 4.587884 6.828318 5.988101 6.993213 6.630744 46 H 4.602633 5.585747 4.437583 5.914213 3.811053 47 H 2.673017 8.952825 7.771477 9.058258 8.129064 48 H 2.673021 8.063419 6.671810 8.275698 6.063644 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077621 4.621773 2.399864 0.000000 40 H 4.995301 6.212455 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210640 6.993528 4.582494 5.349873 4.205959 43 H 6.844188 5.659181 6.596726 8.270928 9.355825 44 H 7.145232 8.296222 3.771417 4.611075 6.599775 45 H 7.948985 6.662748 7.476535 9.249039 11.191690 46 H 5.522728 4.943232 4.327132 5.919772 9.460095 47 H 9.684720 8.462077 8.848643 10.690287 13.295999 48 H 7.829946 7.198260 6.429579 8.000158 11.895194 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429069 7.498168 0.000000 44 H 5.515666 4.167306 9.335143 0.000000 45 H 11.601650 9.297658 2.271450 10.387151 0.000000 46 H 8.400218 7.998399 4.771055 7.636282 4.294261 47 H 13.148888 11.253871 4.707481 11.655115 2.462726 48 H 10.447390 10.229805 6.321802 9.306327 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468296062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000380 -0.000003150 -0.000001849 2 9 0.000000255 -0.000002413 -0.000000622 3 9 -0.000000109 0.000001240 -0.000000300 4 8 -0.000000162 0.000001437 0.000000565 5 7 -0.000000052 -0.000001072 0.000002672 6 7 0.000000241 -0.000000162 -0.000001269 7 7 -0.000000320 0.000000172 0.000003813 8 7 -0.000000297 -0.000001156 0.000004731 9 7 -0.000000248 0.000002742 0.000000106 10 6 -0.000000032 0.000000029 0.000000082 11 6 0.000000136 -0.000000421 -0.000001672 12 6 0.000000030 -0.000001319 0.000001306 13 6 -0.000000052 0.000000324 -0.000000044 14 6 0.000000083 0.000001009 -0.000002820 15 6 0.000000123 -0.000001100 -0.000001554 16 6 0.000000131 -0.000000877 -0.000000365 17 6 -0.000000167 0.000001899 0.000000237 18 6 0.000000268 -0.000001093 -0.000001319 19 6 0.000000111 -0.000000621 -0.000000433 20 6 -0.000000204 0.000002228 0.000000109 21 6 0.000000092 -0.000002110 0.000003489 22 6 0.000000382 -0.000002716 -0.000001732 23 6 -0.000000081 0.000000954 -0.000000230 24 6 0.000000028 -0.000000319 -0.000001043 25 6 -0.000000206 0.000000078 0.000004778 26 6 0.000000044 -0.000001123 -0.000001324 27 6 -0.000000105 0.000001270 -0.000000357 28 6 0.000000091 -0.000000405 -0.000000819 29 6 -0.000000373 0.000002108 -0.000000261 30 6 -0.000000145 0.000001261 -0.000000414 31 6 0.000000025 0.000002147 -0.000000226 32 1 0.000000262 -0.000001407 -0.000002106 33 1 0.000000019 -0.000001424 0.000001537 34 1 0.000000195 -0.000002568 0.000000791 35 1 -0.000000030 0.000002000 -0.000002391 36 1 0.000000045 0.000001481 -0.000002905 37 1 0.000000195 0.000000663 -0.000004040 38 1 -0.000000251 0.000001522 0.000001723 39 1 -0.000000302 0.000002881 0.000000449 40 1 0.000000184 -0.000001613 -0.000000713 41 1 -0.000000340 0.000003440 0.000000295 42 1 0.000000076 -0.000003127 0.000002967 43 1 0.000000432 -0.000003718 -0.000001617 44 1 -0.000000474 0.000001042 0.000005759 45 1 0.000000345 -0.000002360 -0.000001714 46 1 -0.000000122 0.000001951 -0.000000297 47 1 0.000000201 -0.000000977 -0.000001172 48 1 -0.000000300 0.000003375 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005759 RMS 0.000001585 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 0.000000036 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 99 DE= -3.77D-11 DEPred=-2.78D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00205 0.00257 0.00354 0.00510 0.00567 Eigenvalues --- 0.00921 0.00999 0.01267 0.01449 0.01513 Eigenvalues --- 0.01675 0.01856 0.01954 0.02089 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02190 0.02199 Eigenvalues --- 0.02205 0.02210 0.02221 0.02237 0.02258 Eigenvalues --- 0.02272 0.02277 0.02283 0.02341 0.02496 Eigenvalues --- 0.02507 0.02688 0.02804 0.02946 0.04041 Eigenvalues --- 0.04880 0.05165 0.05256 0.05529 0.05619 Eigenvalues --- 0.05644 0.05734 0.06041 0.06654 0.07037 Eigenvalues --- 0.07720 0.08321 0.08383 0.09253 0.12567 Eigenvalues --- 0.14411 0.14787 0.15767 0.15953 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16020 0.16079 0.16202 0.16270 0.17118 Eigenvalues --- 0.17743 0.19596 0.20590 0.21413 0.22062 Eigenvalues --- 0.22470 0.22738 0.23405 0.23948 0.24045 Eigenvalues --- 0.24374 0.24534 0.24916 0.24971 0.25069 Eigenvalues --- 0.25353 0.25675 0.25978 0.26935 0.27720 Eigenvalues --- 0.28207 0.29125 0.29566 0.30654 0.31586 Eigenvalues --- 0.32592 0.33022 0.34001 0.34188 0.34466 Eigenvalues --- 0.34567 0.34576 0.34676 0.34970 0.35260 Eigenvalues --- 0.35445 0.35475 0.35507 0.35557 0.35631 Eigenvalues --- 0.35695 0.35729 0.35926 0.36090 0.36307 Eigenvalues --- 0.37094 0.39915 0.40742 0.42468 0.42630 Eigenvalues --- 0.42967 0.43259 0.44516 0.45983 0.46349 Eigenvalues --- 0.46727 0.46844 0.47378 0.47602 0.47631 Eigenvalues --- 0.48030 0.48789 0.49852 0.50646 0.52585 Eigenvalues --- 0.53053 0.53282 0.54748 0.56915 0.60934 Eigenvalues --- 0.63947 0.65672 1.29362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.24580120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04766930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 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2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 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0.00000 0.00000 0.02234 D103 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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=-3.938783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560132 2.612016 2 9 0 -3.552207 -0.911010 1.745675 3 9 0 -6.943076 -0.983061 -1.477785 4 8 0 -0.785011 0.298114 -1.230238 5 7 0 -2.192979 2.003654 0.778985 6 7 0 1.566530 -1.041449 0.239817 7 7 0 -1.985865 2.739941 -0.332079 8 7 0 -3.815945 3.469114 0.763709 9 7 0 8.688772 0.796605 -1.724849 10 6 0 -1.505400 -0.183547 -0.122290 11 6 0 -0.868996 -1.543428 0.285302 12 6 0 -1.379010 0.831686 1.039040 13 6 0 -2.976901 -0.398792 -0.489381 14 6 0 -0.780945 -2.493050 -0.912028 15 6 0 0.495679 -1.356656 0.897403 16 6 0 -3.934026 -0.757207 0.457721 17 6 0 -3.423583 -0.245679 -1.802500 18 6 0 2.664847 -0.936500 1.069401 19 6 0 -5.270648 -0.959322 0.161980 20 6 0 -4.756603 -0.439943 -2.153052 21 6 0 -3.293478 2.441147 1.410217 22 6 0 2.410092 -1.179604 2.391563 23 6 0 -5.655598 -0.793393 -1.159905 24 6 0 3.969121 -0.574427 0.483281 25 6 0 -2.982706 3.607681 -0.296155 26 6 0 5.153947 -0.668193 1.225118 27 6 0 4.027174 -0.126921 -0.842650 28 6 0 6.370093 -0.314444 0.662790 29 6 0 5.239189 0.227809 -1.415779 30 6 0 6.414212 0.136018 -0.662031 31 6 0 7.674192 0.501974 -1.251080 32 1 0 -1.523722 -1.975463 1.049612 33 1 0 -0.333116 1.138604 1.117519 34 1 0 -1.706387 0.406883 1.987930 35 1 0 -0.117204 -2.072692 -1.668180 36 1 0 -1.769032 -2.648681 -1.351096 37 1 0 -0.384587 -3.459328 -0.593027 38 1 0 -1.019288 1.235589 -1.346979 39 1 0 -2.698139 0.024310 -2.560903 40 1 0 -5.980147 -1.232946 0.932593 41 1 0 -5.100877 -0.322062 -3.173279 42 1 0 -3.660546 1.989063 2.321163 43 1 0 3.088556 -1.148506 3.231068 44 1 0 -3.105048 4.364391 -1.057546 45 1 0 5.132314 -1.032040 2.246683 46 1 0 3.108864 -0.059681 -1.414033 47 1 0 7.285585 -0.390082 1.238547 48 1 0 5.282046 0.576469 -2.441513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536158 4.239743 6.294796 0.000000 5 N 4.972954 3.358163 6.047884 2.988013 0.000000 6 N 2.561388 5.337237 8.681415 3.079811 4.867984 7 N 5.886532 4.483295 6.304548 2.865530 1.348880 8 N 7.040647 4.496588 5.884310 4.818468 2.186739 9 N 9.346849 12.837525 15.734768 9.499773 11.231146 10 C 3.803265 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568464 2.873867 6.370757 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954425 4.152846 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817683 2.984173 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216647 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253780 9.939945 4.325983 5.685712 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368814 4.107621 2.351941 4.143653 4.597845 21 C 5.815157 3.378820 5.778003 4.225755 1.341996 22 C 1.715946 6.003193 10.123845 5.050720 5.824242 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982021 7.633958 11.094539 5.128279 6.686211 25 C 7.007690 4.991189 6.177030 4.081129 2.086264 26 C 4.701166 8.725082 12.399306 6.498749 7.830397 27 C 4.971835 8.047438 11.021922 4.846442 6.771954 28 C 6.076208 9.999029 13.500725 7.426594 8.872051 29 C 6.289644 9.411714 12.242452 6.027466 7.950329 30 C 6.757449 10.306446 13.428884 7.223430 8.924591 31 C 8.191462 11.705089 14.694259 8.461684 10.185149 32 H 2.791065 2.394226 6.061518 3.303417 4.044072 33 H 3.270015 3.867563 7.411386 2.534284 2.078943 34 H 3.209303 2.280917 6.431644 3.349234 2.061067 35 H 4.397428 4.980278 6.914917 2.501695 5.187876 36 H 4.821209 3.973563 5.437010 3.109100 5.134315 37 H 3.894848 4.690125 7.066009 3.832068 5.915815 38 H 5.159964 4.537408 6.326988 0.973331 2.546997 39 H 6.416328 4.488972 4.495267 2.346423 3.915079 40 H 6.945646 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430030 42 H 5.669845 2.958605 5.834427 4.872419 2.128915 43 H 2.452488 6.809004 11.083064 6.082802 6.621437 44 H 7.964815 5.990647 6.595628 4.684763 3.126947 45 H 4.427670 8.699803 12.636816 6.990924 8.064087 46 H 4.900795 7.421481 10.094463 3.914595 6.097230 47 H 6.778663 10.862149 14.497754 8.467764 9.786947 48 H 7.115439 9.888841 12.361817 6.193048 8.263441 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939115 13.027017 0.000000 10 C 3.209965 2.970125 4.411978 10.365811 0.000000 11 C 2.487135 4.469430 5.834292 10.043276 1.555769 12 C 3.581006 2.426866 3.601456 10.440332 1.547696 13 C 4.646236 3.295231 4.151498 11.791661 1.531796 14 C 2.990741 5.401145 6.896863 10.057736 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080339 4.239029 12.903991 2.561977 17 C 5.450279 3.625341 4.532005 12.157365 2.550762 18 C 1.380407 6.091755 7.842420 6.862883 4.402048 19 C 6.838114 4.971764 4.699924 14.195379 3.854831 20 C 6.787463 4.593974 4.967198 13.508905 3.841881 21 C 6.092454 2.198801 1.321991 12.494298 3.526304 22 C 2.315317 6.488875 7.938767 7.763509 4.758431 23 C 7.360700 5.161075 5.025294 14.443276 4.321192 24 C 2.459639 6.863797 8.777022 5.388012 5.521765 25 C 6.526655 1.322102 1.355286 12.089942 4.072600 26 C 3.738943 8.063321 9.888841 4.831451 6.811556 27 C 2.839519 6.681035 8.776468 4.833390 5.579562 28 C 4.876644 8.952154 10.866502 3.508777 7.915610 29 C 4.223794 7.725712 9.861627 3.509797 6.879812 30 C 5.069495 8.800601 10.853496 2.596070 7.944413 31 C 6.473674 9.958401 12.036883 1.157859 9.274105 32 H 3.328335 4.935351 5.914343 10.939700 2.141181 33 H 3.021862 2.719778 4.205539 9.465225 2.158579 34 H 3.983159 3.302077 3.914871 11.045177 2.200462 35 H 2.745701 5.332776 7.092700 9.261818 2.808155 36 H 4.029909 5.488411 6.788937 11.017048 2.767011 37 H 3.216616 6.408051 7.849730 10.085624 3.494074 38 H 3.793321 2.056057 4.155109 9.725324 1.936520 39 H 5.212224 3.584641 4.916220 11.443652 2.722620 40 H 7.580827 5.773864 5.178963 15.045207 4.715652 41 H 7.524697 5.210719 5.614619 13.910564 4.717539 42 H 6.390488 3.226154 2.154151 13.049821 3.916038 43 H 3.357917 7.318865 8.665011 7.727030 5.768933 44 H 7.261536 2.101835 2.150317 12.339715 4.910938 45 H 4.091750 8.458506 10.125757 5.636080 7.098678 46 H 2.465336 5.913102 8.071427 5.653778 4.793264 47 H 5.842031 9.910787 11.762773 3.486958 8.898087 48 H 4.859243 7.871014 10.070466 3.488244 7.212894 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413636 5.877776 4.268769 2.216168 19 C 4.441951 4.372847 2.449436 4.864488 5.826598 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797956 2.528503 3.431319 6.004327 5.389249 22 C 3.914220 4.497988 6.158669 4.777193 2.434920 23 C 5.055960 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557745 7.015992 5.309532 3.584435 25 C 5.598195 3.472857 4.011135 6.515057 6.178057 26 C 6.158338 6.705504 8.314010 6.566615 4.720258 27 C 5.220274 5.804009 7.018247 5.359234 4.124499 28 C 7.352368 7.842434 9.418116 7.639615 5.970761 29 C 6.583380 7.084586 8.291862 6.625621 5.510193 30 C 7.534129 8.006991 9.407913 7.664514 6.299916 31 C 8.917971 9.344186 10.716219 8.976328 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204261 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690524 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044254 3.425975 5.658815 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941252 2.861602 3.750785 6.231770 5.522240 43 H 4.949315 5.355865 7.154969 5.826326 3.494614 44 H 6.457979 4.455882 4.798661 7.242038 7.036863 45 H 6.334371 6.879623 8.581749 6.861388 4.839867 46 H 4.573031 5.191639 6.164942 4.615615 3.722044 47 H 8.290722 8.752584 10.406941 8.609085 6.866838 48 H 7.054418 7.519911 8.542374 6.965711 6.147735 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398090 4.190168 6.857572 4.126800 4.810228 22 C 6.645751 7.245284 1.368252 8.000833 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475047 9.253362 9.116282 25 C 4.530518 4.160749 7.376257 5.128555 4.793541 26 C 9.120750 9.105987 2.508357 10.482709 10.472971 27 C 8.091288 7.513268 2.483404 9.388912 8.886500 28 C 10.315667 10.099429 3.779039 11.669341 11.478157 29 C 9.414252 8.684317 3.762841 10.693703 10.045164 30 C 10.446901 9.911033 4.266836 11.764978 11.284590 31 C 11.800689 11.136591 5.705031 13.103473 12.499017 32 H 2.764788 3.838772 4.315547 3.982447 4.802749 33 H 4.122619 4.471436 3.646389 5.449180 5.723258 34 H 2.942622 4.212121 4.664339 4.231379 5.212357 35 H 4.562685 3.779969 4.065106 5.580956 4.942165 36 H 3.396571 2.952241 5.333821 4.171888 3.800953 37 H 4.583018 4.585397 4.292711 5.540186 5.537589 38 H 3.965334 2.860469 4.912200 5.016836 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330046 4.696256 7.080708 3.993429 5.207688 43 H 7.560505 8.280088 2.212980 8.906816 9.541348 44 H 5.404998 4.680723 8.118807 5.875286 5.197056 45 H 9.245239 9.498296 2.735602 10.610037 10.839692 46 H 7.320677 6.546630 2.670843 8.573761 7.909255 47 H 11.252740 11.133512 4.656007 12.615150 12.510784 48 H 9.752961 8.767681 4.633068 10.977075 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826682 0.000000 23 C 4.758927 8.821419 0.000000 24 C 7.918222 2.537391 9.766434 0.000000 25 C 2.090236 7.695725 5.221099 8.150180 0.000000 26 C 9.003402 3.025042 11.070243 1.401045 9.316785 27 C 8.078511 3.766064 9.710866 1.400616 7.961428 28 C 10.076534 4.406673 12.172464 2.421669 10.187123 29 C 9.256972 4.947773 10.945534 2.421381 8.959723 30 C 10.190539 5.204640 12.115775 2.791942 10.024389 31 C 11.451318 6.618708 13.392894 4.230153 11.141219 32 H 4.771637 4.231916 4.832355 5.696925 5.925473 33 H 3.247466 3.810835 6.103121 4.673968 3.887819 34 H 2.644020 4.430040 5.190934 5.953010 4.134144 35 H 6.319809 4.864807 5.706905 4.855062 6.508471 36 H 5.987915 5.799203 4.310922 6.371331 6.459719 37 H 6.876790 4.681361 5.933981 5.332529 7.535315 38 H 3.771927 5.618763 5.064300 5.613398 3.253623 39 H 4.686718 7.215979 3.373129 7.353768 4.248602 40 H 4.576600 8.516310 2.162656 9.981155 5.824615 41 H 5.648934 9.387093 2.140922 9.782586 5.311062 42 H 1.081176 6.848215 4.882636 8.255974 3.151150 43 H 7.545294 1.079838 9.791169 2.941988 8.480733 44 H 3.134362 8.546870 5.754869 8.764127 1.080414 45 H 9.151868 2.730066 11.315514 2.161485 9.687445 46 H 7.431050 4.028035 8.798791 2.145881 7.197667 47 H 10.952712 5.071807 13.167743 3.406368 11.125431 48 H 9.583969 5.889868 11.097347 3.406282 9.060736 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806689 6.149002 8.075948 7.527917 8.390404 33 H 5.777885 4.945296 6.873947 6.188516 7.049710 34 H 6.985832 6.416452 8.216194 7.736816 8.546332 35 H 6.174854 4.652246 7.114062 5.834977 6.967792 36 H 7.647669 6.341435 8.703433 7.575852 8.671495 37 H 6.463082 5.534518 7.555996 6.774862 7.691224 38 H 6.953337 5.251435 7.813113 6.339471 7.545538 39 H 8.744642 6.942990 9.630150 8.022088 9.308767 40 H 11.152244 10.223564 12.387286 11.555178 12.571277 41 H 11.163652 9.422911 12.095398 10.502768 11.794638 42 H 9.271332 8.578354 10.424494 9.811832 10.669301 43 H 2.918968 4.303467 4.249729 5.302137 5.278846 44 H 9.937225 8.431290 10.706509 9.320189 10.423621 45 H 1.084642 3.403609 2.134423 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374517 3.334602 0.000000 34 H 9.924489 2.566979 1.782948 0.000000 35 H 8.216369 3.061722 4.256661 4.694778 0.000000 36 H 9.955456 2.505353 4.743357 4.526531 1.777876 37 H 9.003825 2.489527 4.906077 4.832813 1.774883 38 H 8.724906 4.038435 2.560076 3.504351 3.444074 39 H 10.465613 4.291173 4.512846 4.671383 3.443196 40 H 13.936259 4.519375 6.127593 4.697638 6.468639 41 H 12.945126 5.776036 6.578453 6.220290 5.492452 42 H 11.977004 4.679779 3.639207 2.536351 6.705818 43 H 6.621313 5.168725 4.626640 5.191926 5.927364 44 H 11.451975 6.865454 4.777050 5.185851 7.122929 45 H 4.587885 6.828312 5.988125 6.993231 6.630728 46 H 4.602633 5.585752 4.437552 5.914192 3.811078 47 H 2.673017 8.952822 7.771495 9.058271 8.129054 48 H 2.673021 8.063423 6.671788 8.275682 6.063662 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621774 2.399865 0.000000 40 H 4.995300 6.212454 5.991679 4.955479 0.000000 41 H 4.453617 6.224431 4.735084 2.503623 4.296627 42 H 6.210634 6.993524 4.582492 5.349865 4.205950 43 H 6.844188 5.659180 6.596727 8.270929 9.355826 44 H 7.145228 8.296220 3.771415 4.611070 6.599774 45 H 7.948969 6.662723 7.476547 9.249041 11.191693 46 H 5.522748 4.943263 4.327108 5.919768 9.460090 47 H 9.684709 8.462060 8.848653 10.690289 13.296002 48 H 7.829962 7.198283 6.429562 8.000156 11.895190 41 42 43 44 45 41 H 0.000000 42 H 6.132272 0.000000 43 H 10.429070 7.498176 0.000000 44 H 5.515661 4.167306 9.335147 0.000000 45 H 11.601650 9.297688 2.271459 10.387181 0.000000 46 H 8.400217 7.998372 4.771050 7.636242 4.294261 47 H 13.148889 11.253896 4.707483 11.655140 2.462727 48 H 10.447389 10.229783 6.321797 9.306291 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470211386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003210 -0.000001878 2 9 0.000000282 -0.000002422 -0.000000540 3 9 -0.000000029 0.000001255 -0.000000288 4 8 -0.000000171 0.000001382 0.000000581 5 7 -0.000000135 -0.000001308 0.000002839 6 7 -0.000000112 -0.000000248 -0.000001303 7 7 -0.000000251 0.000000233 0.000003438 8 7 0.000000001 -0.000001412 0.000004722 9 7 -0.000000319 0.000002733 0.000000147 10 6 0.000000070 0.000000038 -0.000000034 11 6 0.000000177 -0.000000400 -0.000001642 12 6 0.000000128 -0.000001467 0.000001243 13 6 0.000000007 0.000000357 0.000000061 14 6 0.000000092 0.000001013 -0.000002819 15 6 0.000000255 -0.000000996 -0.000001683 16 6 0.000000072 -0.000000878 -0.000000377 17 6 -0.000000258 0.000001910 0.000000104 18 6 0.000000201 -0.000001114 -0.000001236 19 6 0.000000056 -0.000000617 -0.000000516 20 6 -0.000000186 0.000002222 0.000000122 21 6 -0.000000203 -0.000001656 0.000003493 22 6 0.000000299 -0.000002736 -0.000001514 23 6 -0.000000143 0.000000936 -0.000000182 24 6 0.000000118 -0.000000333 -0.000001017 25 6 -0.000000405 0.000000214 0.000005030 26 6 0.000000325 -0.000001009 -0.000001258 27 6 -0.000000015 0.000001293 -0.000000661 28 6 0.000000040 -0.000000217 -0.000001107 29 6 -0.000000004 0.000002000 -0.000000120 30 6 -0.000000069 0.000001295 -0.000000458 31 6 -0.000000306 0.000002028 -0.000000086 32 1 0.000000247 -0.000001417 -0.000002087 33 1 0.000000064 -0.000001390 0.000001549 34 1 0.000000147 -0.000002573 0.000000817 35 1 -0.000000036 0.000001998 -0.000002378 36 1 0.000000035 0.000001472 -0.000002912 37 1 0.000000192 0.000000669 -0.000004049 38 1 -0.000000285 0.000001550 0.000001746 39 1 -0.000000270 0.000002902 0.000000448 40 1 0.000000206 -0.000001611 -0.000000717 41 1 -0.000000334 0.000003443 0.000000303 42 1 0.000000126 -0.000003146 0.000002923 43 1 0.000000457 -0.000003711 -0.000001606 44 1 -0.000000435 0.000000988 0.000005785 45 1 0.000000303 -0.000002280 -0.000001636 46 1 -0.000000188 0.000001851 -0.000000332 47 1 0.000000114 -0.000000889 -0.000001146 48 1 -0.000000326 0.000003258 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005785 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000128 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 17 100 DE= 4.68D-11 DEPred=-3.94D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00031 0.00292 0.00455 0.00563 0.00642 Eigenvalues --- 0.00909 0.01031 0.01311 0.01502 0.01534 Eigenvalues --- 0.01697 0.01859 0.01960 0.02088 0.02105 Eigenvalues --- 0.02148 0.02156 0.02188 0.02192 0.02200 Eigenvalues --- 0.02205 0.02210 0.02223 0.02238 0.02259 Eigenvalues --- 0.02273 0.02280 0.02284 0.02342 0.02493 Eigenvalues --- 0.02506 0.02709 0.02803 0.03324 0.04051 Eigenvalues --- 0.04879 0.05239 0.05262 0.05622 0.05651 Eigenvalues --- 0.05731 0.05885 0.06194 0.06771 0.07124 Eigenvalues --- 0.07838 0.08343 0.08391 0.09257 0.12565 Eigenvalues --- 0.14539 0.15324 0.15889 0.15953 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16020 Eigenvalues --- 0.16040 0.16087 0.16206 0.16304 0.17149 Eigenvalues --- 0.17724 0.19890 0.21120 0.21838 0.22067 Eigenvalues --- 0.22516 0.22817 0.23421 0.24019 0.24088 Eigenvalues --- 0.24437 0.24602 0.24957 0.24996 0.25128 Eigenvalues --- 0.25417 0.25629 0.25992 0.27007 0.27800 Eigenvalues --- 0.28575 0.29136 0.29570 0.30872 0.31604 Eigenvalues --- 0.32916 0.33315 0.34012 0.34225 0.34504 Eigenvalues --- 0.34571 0.34582 0.34721 0.34978 0.35266 Eigenvalues --- 0.35460 0.35489 0.35505 0.35586 0.35647 Eigenvalues --- 0.35705 0.35774 0.35931 0.36092 0.36298 Eigenvalues --- 0.37202 0.39879 0.40786 0.42458 0.42637 Eigenvalues --- 0.43076 0.43483 0.44774 0.46030 0.46502 Eigenvalues --- 0.46737 0.46826 0.47414 0.47616 0.47652 Eigenvalues --- 0.48079 0.49305 0.49865 0.50563 0.52731 Eigenvalues --- 0.53260 0.53516 0.54875 0.56923 0.60957 Eigenvalues --- 0.64112 0.65808 1.29440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.37956626D-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: 0.10118 0.89882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 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1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 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-0.00441 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 -0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 -0.00000 0.00000 -3.00159 D33 -2.98548 -0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00000 0.00000 1.17444 D37 -2.95759 0.00000 0.00000 -0.00000 0.00000 -2.95759 D38 -0.90768 -0.00000 0.00000 -0.00000 0.00000 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 -0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 -0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 -0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 -0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 -0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 -0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 0.00000 -0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 -0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 -0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 -0.00000 -0.00000 -1.03710 D63 1.86227 -0.00000 -0.00000 0.00000 -0.00000 1.86227 D64 -1.28020 -0.00000 -0.00000 0.00000 -0.00000 -1.28020 D65 -2.25862 -0.00000 -0.00000 0.00000 -0.00000 -2.25862 D66 0.88209 -0.00000 -0.00000 0.00000 -0.00000 0.88209 D67 -0.17268 -0.00000 -0.00000 0.00000 -0.00000 -0.17268 D68 2.96803 0.00000 -0.00000 0.00000 -0.00000 2.96803 D69 0.00817 -0.00000 -0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D71 -3.13564 0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D73 3.13951 0.00000 -0.00000 0.00000 -0.00000 3.13951 D74 0.00698 0.00000 -0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12598 -0.00000 -0.00000 -0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D89 -2.95420 -0.00000 -0.00002 -0.00000 -0.00002 -2.95423 D90 0.18757 -0.00000 -0.00002 -0.00000 -0.00002 0.18754 D91 0.19627 -0.00000 -0.00002 -0.00000 -0.00002 0.19625 D92 -2.94514 -0.00000 -0.00002 -0.00000 -0.00002 -2.94516 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02234 D103 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00844 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.487645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560137 2.612013 2 9 0 -3.552208 -0.911013 1.745673 3 9 0 -6.943076 -0.983058 -1.477789 4 8 0 -0.785011 0.298117 -1.230238 5 7 0 -2.192979 2.003652 0.778990 6 7 0 1.566530 -1.041450 0.239815 7 7 0 -1.985867 2.739941 -0.332073 8 7 0 -3.815941 3.469117 0.763723 9 7 0 8.688772 0.796603 -1.724849 10 6 0 -1.505401 -0.183547 -0.122291 11 6 0 -0.868997 -1.543428 0.285298 12 6 0 -1.379010 0.831683 1.039042 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780945 -2.493048 -0.912034 15 6 0 0.495679 -1.356658 0.897400 16 6 0 -3.934027 -0.757208 0.457719 17 6 0 -3.423583 -0.245675 -1.802501 18 6 0 2.664846 -0.936501 1.069400 19 6 0 -5.270648 -0.959322 0.161977 20 6 0 -4.756603 -0.439939 -2.153054 21 6 0 -3.293475 2.441147 1.410227 22 6 0 2.410090 -1.179607 2.391561 23 6 0 -5.655599 -0.793391 -1.159907 24 6 0 3.969121 -0.574427 0.483280 25 6 0 -2.982705 3.607684 -0.296143 26 6 0 5.153943 -0.668167 1.225126 27 6 0 4.027178 -0.126947 -0.842660 28 6 0 6.370090 -0.314419 0.662798 29 6 0 5.239193 0.227782 -1.415789 30 6 0 6.414212 0.136016 -0.662032 31 6 0 7.674192 0.501972 -1.251081 32 1 0 -1.523722 -1.975466 1.049607 33 1 0 -0.333116 1.138601 1.117522 34 1 0 -1.706387 0.406877 1.987931 35 1 0 -0.117204 -2.072688 -1.668185 36 1 0 -1.769031 -2.648678 -1.351102 37 1 0 -0.384586 -3.459326 -0.593035 38 1 0 -1.019290 1.235592 -1.346976 39 1 0 -2.698139 0.024314 -2.560904 40 1 0 -5.980147 -1.232948 0.932589 41 1 0 -5.100877 -0.322057 -3.173281 42 1 0 -3.660541 1.989062 2.321174 43 1 0 3.088554 -1.148511 3.231067 44 1 0 -3.105047 4.364396 -1.057532 45 1 0 5.132308 -1.031992 2.246699 46 1 0 3.108870 -0.059727 -1.414049 47 1 0 7.285578 -0.390037 1.238562 48 1 0 5.282053 0.576422 -2.441529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536158 4.239743 6.294796 0.000000 5 N 4.972953 3.358162 6.047885 2.988013 0.000000 6 N 2.561388 5.337238 8.681415 3.079812 4.867984 7 N 5.886531 4.483293 6.304547 2.865530 1.348880 8 N 7.040645 4.496590 5.884320 4.818471 2.186739 9 N 9.346850 12.837526 15.734768 9.499774 11.231148 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568463 2.873866 6.370758 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954425 4.152847 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817683 2.984173 4.305181 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253780 9.939945 4.325983 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368813 4.107621 2.351941 4.143653 4.597846 21 C 5.815154 3.378823 5.778011 4.225757 1.341996 22 C 1.715946 6.003192 10.123844 5.050720 5.824240 23 C 7.474331 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633958 11.094539 5.128279 6.686211 25 C 7.007688 4.991189 6.177034 4.081131 2.086264 26 C 4.701166 8.725079 12.399305 6.498745 7.830384 27 C 4.971836 8.047442 11.021923 4.846448 6.771969 28 C 6.076208 9.999027 13.500725 7.426591 8.872040 29 C 6.289645 9.411717 12.242453 6.027471 7.950343 30 C 6.757449 10.306447 13.428884 7.223430 8.924593 31 C 8.191463 11.705090 14.694259 8.461685 10.185151 32 H 2.791065 2.394227 6.061518 3.303417 4.044072 33 H 3.270013 3.867563 7.411386 2.534284 2.078944 34 H 3.209301 2.280916 6.431644 3.349234 2.061067 35 H 4.397428 4.980279 6.914917 2.501695 5.187876 36 H 4.821209 3.973564 5.437010 3.109100 5.134316 37 H 3.894849 4.690126 7.066009 3.832068 5.915815 38 H 5.159964 4.537407 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607604 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773545 5.430032 42 H 5.669842 2.958610 5.834437 4.872421 2.128915 43 H 2.452487 6.809003 11.083063 6.082802 6.621435 44 H 7.964814 5.990647 6.595631 4.684765 3.126946 45 H 4.427670 8.699798 12.636815 6.990919 8.064065 46 H 4.900797 7.421489 10.094465 3.914607 6.097258 47 H 6.778662 10.862145 14.497753 8.467759 9.786930 48 H 7.115440 9.888847 12.361818 6.193056 8.263464 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939118 13.027017 0.000000 10 C 3.209966 2.970124 4.411981 10.365811 0.000000 11 C 2.487135 4.469430 5.834294 10.043276 1.555769 12 C 3.581006 2.426866 3.601457 10.440334 1.547696 13 C 4.646236 3.295230 4.151504 11.791662 1.531796 14 C 2.990741 5.401145 6.896867 10.057734 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080337 4.239034 12.903991 2.561977 17 C 5.450279 3.625341 4.532013 12.157365 2.550762 18 C 1.380407 6.091756 7.842418 6.862883 4.402048 19 C 6.838115 4.971762 4.699931 14.195380 3.854831 20 C 6.787463 4.593973 4.967208 13.508905 3.841881 21 C 6.092454 2.198801 1.321991 12.494298 3.526307 22 C 2.315317 6.488874 7.938763 7.763510 4.758431 23 C 7.360700 5.161074 5.025304 14.443276 4.321192 24 C 2.459639 6.863797 8.777020 5.388012 5.521765 25 C 6.526656 1.322102 1.355286 12.089944 4.072602 26 C 3.738945 8.063309 9.888824 4.831451 6.811552 27 C 2.839517 6.681052 8.776483 4.833391 5.579566 28 C 4.876645 8.952144 10.866487 3.508777 7.915607 29 C 4.223793 7.725728 9.861641 3.509797 6.879816 30 C 5.069494 8.800604 10.853496 2.596070 7.944414 31 C 6.473674 9.958405 12.036883 1.157859 9.274105 32 H 3.328334 4.935350 5.914345 10.939699 2.141181 33 H 3.021862 2.719779 4.205537 9.465226 2.158579 34 H 3.983158 3.302077 3.914871 11.045178 2.200462 35 H 2.745701 5.332776 7.092704 9.261817 2.808155 36 H 4.029909 5.488411 6.788943 11.017046 2.767011 37 H 3.216616 6.408051 7.849734 10.085622 3.494075 38 H 3.793322 2.056057 4.155111 9.725326 1.936520 39 H 5.212225 3.584641 4.916228 11.443652 2.722620 40 H 7.580828 5.773863 5.178969 15.045207 4.715652 41 H 7.524698 5.210719 5.614630 13.910564 4.717539 42 H 6.390488 3.226154 2.154151 13.049820 3.916041 43 H 3.357917 7.318864 8.665006 7.727032 5.768933 44 H 7.261537 2.101835 2.150317 12.339718 4.910940 45 H 4.091753 8.458485 10.125728 5.636080 7.098673 46 H 2.465331 5.913134 8.071458 5.653778 4.793273 47 H 5.842033 9.910770 11.762749 3.486958 8.898082 48 H 4.859241 7.871041 10.070493 3.488244 7.212901 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413635 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826598 20 C 4.719824 4.818157 2.436562 4.643408 6.142647 21 C 4.797958 2.528503 3.431324 6.004330 5.389249 22 C 3.914220 4.497986 6.158668 4.777193 2.434920 23 C 5.055960 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557744 7.015992 5.309532 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178057 26 C 6.158340 6.705495 8.314008 6.566623 4.720259 27 C 5.220271 5.804020 7.018250 5.359225 4.124498 28 C 7.352369 7.842427 9.418114 7.639621 5.970762 29 C 6.583377 7.084596 8.291865 6.625612 5.510192 30 C 7.534129 8.006992 9.407914 7.664513 6.299916 31 C 8.917970 9.344188 10.716219 8.976327 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690524 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044254 3.425975 5.658815 6.477103 41 H 5.600208 5.738212 3.423518 5.337439 6.997306 42 H 4.941254 2.861602 3.750791 6.231774 5.522240 43 H 4.949315 5.355863 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798664 7.242041 7.036864 45 H 6.334376 6.879607 8.581746 6.861402 4.839871 46 H 4.573027 5.191660 6.164948 4.615596 3.722042 47 H 8.290724 8.752571 10.406938 8.609095 6.866839 48 H 7.054414 7.519926 8.542379 6.965697 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398096 4.190175 6.857570 4.126807 4.810236 22 C 6.645750 7.245284 1.368252 8.000832 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744995 1.475047 9.253362 9.116282 25 C 4.530519 4.160754 7.376256 5.128558 4.793547 26 C 9.120748 9.105986 2.508357 10.482707 10.472970 27 C 8.091291 7.513270 2.483404 9.388914 8.886501 28 C 10.315665 10.099428 3.779039 11.669340 11.478156 29 C 9.414255 8.684319 3.762841 10.693704 10.045165 30 C 10.446901 9.911033 4.266836 11.764978 11.284590 31 C 11.800690 11.136591 5.705031 13.103473 12.499017 32 H 2.764788 3.838772 4.315547 3.982447 4.802749 33 H 4.122619 4.471436 3.646388 5.449180 5.723259 34 H 2.942621 4.212121 4.664338 4.231378 5.212357 35 H 4.562685 3.779968 4.065107 5.580956 4.942165 36 H 3.396571 2.952240 5.333821 4.171888 3.800952 37 H 4.583018 4.585397 4.292712 5.540187 5.537589 38 H 3.965333 2.860469 4.912201 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330054 4.696264 7.080705 3.993438 5.207697 43 H 7.560504 8.280087 2.212981 8.906815 9.541348 44 H 5.405000 4.680727 8.118806 5.875288 5.197061 45 H 9.245236 9.498294 2.735602 10.610035 10.839692 46 H 7.320682 6.546634 2.670843 8.573766 7.909258 47 H 11.252736 11.133510 4.656007 12.615147 12.510782 48 H 9.752965 8.767684 4.633069 10.977078 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826678 0.000000 23 C 4.758935 8.821419 0.000000 24 C 7.918220 2.537391 9.766434 0.000000 25 C 2.090236 7.695723 5.221103 8.150180 0.000000 26 C 9.003386 3.025040 11.070242 1.401045 9.316770 27 C 8.078525 3.766066 9.710868 1.400616 7.961445 28 C 10.076521 4.406673 12.172463 2.421669 10.187110 29 C 9.256985 4.947775 10.945535 2.421381 8.959740 30 C 10.190538 5.204641 12.115775 2.791943 10.024390 31 C 11.451318 6.618710 13.392894 4.230153 11.141221 32 H 4.771639 4.231916 4.832355 5.696925 5.925474 33 H 3.247464 3.810833 6.103122 4.673967 3.887819 34 H 2.644020 4.430038 5.190934 5.953009 4.134144 35 H 6.319812 4.864808 5.706905 4.855063 6.508473 36 H 5.987920 5.799203 4.310922 6.371331 6.459722 37 H 6.876793 4.681362 5.933981 5.332528 7.535317 38 H 3.771930 5.618763 5.064299 5.613399 3.253625 39 H 4.686724 7.215979 3.373129 7.353768 4.248607 40 H 4.576606 8.516310 2.162656 9.981155 5.824617 41 H 5.648942 9.387092 2.140922 9.782586 5.311068 42 H 1.081176 6.848210 4.882645 8.255971 3.151150 43 H 7.545289 1.079838 9.791168 2.941989 8.480730 44 H 3.134362 8.546868 5.754873 8.764127 1.080414 45 H 9.151841 2.730063 11.315513 2.161485 9.687418 46 H 7.431078 4.028038 8.798793 2.145881 7.197701 47 H 10.952691 5.071806 13.167741 3.406368 11.125409 48 H 9.583992 5.889870 11.097349 3.406282 9.060764 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806692 6.148999 8.075950 7.527915 8.390403 33 H 5.777873 4.945310 6.873937 6.188528 7.049712 34 H 6.985823 6.416462 8.216187 7.736825 8.546333 35 H 6.174861 4.652236 7.114068 5.834968 6.967791 36 H 7.647676 6.341426 8.703439 7.575844 8.671494 37 H 6.463094 5.534503 7.556004 6.774849 7.691223 38 H 6.953331 5.251446 7.813108 6.339481 7.545539 39 H 8.744641 6.942992 9.630149 8.022090 9.308767 40 H 11.152243 10.223566 12.387285 11.555180 12.571277 41 H 11.163651 9.422911 12.095397 10.502768 11.794638 42 H 9.271317 8.578366 10.424480 9.811842 10.669299 43 H 2.918966 4.303470 4.249729 5.302141 5.278848 44 H 9.937210 8.431309 10.706496 9.320207 10.423623 45 H 1.084642 3.403609 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374519 3.334602 0.000000 34 H 9.924490 2.566978 1.782948 0.000000 35 H 8.216368 3.061722 4.256661 4.694777 0.000000 36 H 9.955454 2.505353 4.743357 4.526531 1.777876 37 H 9.003822 2.489527 4.906077 4.832812 1.774883 38 H 8.724908 4.038435 2.560077 3.504351 3.444074 39 H 10.465613 4.291173 4.512846 4.671383 3.443195 40 H 13.936260 4.519375 6.127593 4.697637 6.468640 41 H 12.945125 5.776035 6.578454 6.220290 5.492451 42 H 11.977003 4.679782 3.639205 2.536351 6.705821 43 H 6.621316 5.168724 4.626638 5.191925 5.927365 44 H 11.451977 6.865455 4.777051 5.185851 7.122932 45 H 4.587884 6.828317 5.988103 6.993215 6.630742 46 H 4.602633 5.585747 4.437579 5.914210 3.811056 47 H 2.673017 8.952824 7.771480 9.058260 8.129063 48 H 2.673021 8.063420 6.671807 8.275696 6.063646 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621773 2.399864 0.000000 40 H 4.995301 6.212455 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210640 6.993527 4.582494 5.349872 4.205959 43 H 6.844188 5.659181 6.596727 8.270929 9.355825 44 H 7.145231 8.296222 3.771416 4.611075 6.599776 45 H 7.948983 6.662744 7.476536 9.249040 11.191690 46 H 5.522731 4.943236 4.327130 5.919772 9.460095 47 H 9.684719 8.462075 8.848644 10.690287 13.295999 48 H 7.829948 7.198263 6.429577 8.000158 11.895194 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429069 7.498170 0.000000 44 H 5.515667 4.167306 9.335144 0.000000 45 H 11.601650 9.297661 2.271451 10.387154 0.000000 46 H 8.400218 7.998396 4.771055 7.636278 4.294261 47 H 13.148888 11.253874 4.707481 11.655118 2.462726 48 H 10.447390 10.229803 6.321802 9.306323 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468124835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2454 718. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1446 733. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000441 -0.000003138 -0.000001876 2 9 0.000000267 -0.000002417 -0.000000574 3 9 -0.000000068 0.000001246 -0.000000290 4 8 -0.000000162 0.000001398 0.000000578 5 7 -0.000000098 -0.000001152 0.000002843 6 7 0.000000004 -0.000000210 -0.000001352 7 7 -0.000000189 0.000000265 0.000003575 8 7 -0.000000120 -0.000001330 0.000004760 9 7 -0.000000308 0.000002727 0.000000136 10 6 0.000000013 0.000000012 0.000000018 11 6 0.000000146 -0.000000430 -0.000001663 12 6 0.000000072 -0.000001431 0.000001276 13 6 -0.000000002 0.000000363 -0.000000018 14 6 0.000000089 0.000001025 -0.000002830 15 6 0.000000246 -0.000001048 -0.000001602 16 6 0.000000069 -0.000000884 -0.000000365 17 6 -0.000000195 0.000001904 0.000000185 18 6 0.000000121 -0.000001126 -0.000001315 19 6 0.000000093 -0.000000619 -0.000000456 20 6 -0.000000217 0.000002224 0.000000122 21 6 -0.000000135 -0.000001890 0.000003455 22 6 0.000000341 -0.000002763 -0.000001492 23 6 -0.000000106 0.000000949 -0.000000227 24 6 0.000000154 -0.000000307 -0.000001010 25 6 -0.000000385 0.000000121 0.000004901 26 6 0.000000242 -0.000001126 -0.000001267 27 6 -0.000000081 0.000001345 -0.000000543 28 6 0.000000076 -0.000000369 -0.000000976 29 6 -0.000000162 0.000002130 -0.000000191 30 6 -0.000000140 0.000001264 -0.000000418 31 6 -0.000000105 0.000002107 -0.000000168 32 1 0.000000258 -0.000001413 -0.000002102 33 1 0.000000051 -0.000001398 0.000001535 34 1 0.000000178 -0.000002564 0.000000809 35 1 -0.000000039 0.000001994 -0.000002378 36 1 0.000000046 0.000001481 -0.000002904 37 1 0.000000191 0.000000671 -0.000004039 38 1 -0.000000264 0.000001539 0.000001736 39 1 -0.000000286 0.000002884 0.000000447 40 1 0.000000193 -0.000001610 -0.000000718 41 1 -0.000000336 0.000003440 0.000000297 42 1 0.000000119 -0.000003120 0.000002918 43 1 0.000000443 -0.000003713 -0.000001619 44 1 -0.000000444 0.000001007 0.000005768 45 1 0.000000325 -0.000002374 -0.000001720 46 1 -0.000000181 0.000001954 -0.000000299 47 1 0.000000165 -0.000000986 -0.000001188 48 1 -0.000000321 0.000003369 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 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 16 101 DE= -2.50D-11 DEPred=-4.49D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00223 0.00259 0.00297 0.00457 0.00554 Eigenvalues --- 0.00908 0.00985 0.01267 0.01448 0.01514 Eigenvalues --- 0.01686 0.01856 0.01940 0.02048 0.02100 Eigenvalues --- 0.02147 0.02155 0.02160 0.02188 0.02197 Eigenvalues --- 0.02200 0.02206 0.02214 0.02237 0.02245 Eigenvalues --- 0.02272 0.02278 0.02284 0.02326 0.02495 Eigenvalues --- 0.02507 0.02689 0.02780 0.02836 0.03763 Eigenvalues --- 0.04049 0.04896 0.05235 0.05311 0.05619 Eigenvalues --- 0.05644 0.05734 0.05952 0.06677 0.07066 Eigenvalues --- 0.07742 0.08323 0.08374 0.09248 0.12492 Eigenvalues --- 0.12589 0.14517 0.15678 0.15949 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16021 0.16064 0.16189 0.16264 0.17120 Eigenvalues --- 0.17687 0.18943 0.20381 0.21118 0.22030 Eigenvalues --- 0.22443 0.22735 0.23387 0.23872 0.24045 Eigenvalues --- 0.24388 0.24449 0.24927 0.24967 0.25076 Eigenvalues --- 0.25327 0.25506 0.25978 0.26962 0.27605 Eigenvalues --- 0.27886 0.29109 0.29584 0.30346 0.31528 Eigenvalues --- 0.32334 0.32806 0.33820 0.34162 0.34394 Eigenvalues --- 0.34532 0.34576 0.34611 0.34973 0.35210 Eigenvalues --- 0.35407 0.35475 0.35508 0.35571 0.35622 Eigenvalues --- 0.35681 0.35726 0.35933 0.36088 0.36195 Eigenvalues --- 0.37106 0.39934 0.40771 0.42413 0.42605 Eigenvalues --- 0.42926 0.43132 0.44507 0.45901 0.46283 Eigenvalues --- 0.46723 0.46861 0.47374 0.47566 0.47636 Eigenvalues --- 0.47977 0.48332 0.49881 0.50725 0.52552 Eigenvalues --- 0.53000 0.53301 0.54735 0.56923 0.60982 Eigenvalues --- 0.63471 0.65639 1.29197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.48277344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81287 0.18713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 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0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 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=-2.737095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560139 2.612013 2 9 0 -3.552208 -0.911010 1.745674 3 9 0 -6.943077 -0.983057 -1.477786 4 8 0 -0.785011 0.298114 -1.230239 5 7 0 -2.192978 2.003652 0.778988 6 7 0 1.566530 -1.041451 0.239815 7 7 0 -1.985865 2.739940 -0.332076 8 7 0 -3.815939 3.469118 0.763721 9 7 0 8.688771 0.796608 -1.724848 10 6 0 -1.505400 -0.183548 -0.122292 11 6 0 -0.868997 -1.543429 0.285299 12 6 0 -1.379009 0.831683 1.039040 13 6 0 -2.976901 -0.398792 -0.489383 14 6 0 -0.780946 -2.493050 -0.912033 15 6 0 0.495678 -1.356659 0.897401 16 6 0 -3.934027 -0.757207 0.457720 17 6 0 -3.423583 -0.245677 -1.802501 18 6 0 2.664846 -0.936502 1.069400 19 6 0 -5.270648 -0.959320 0.161979 20 6 0 -4.756604 -0.439940 -2.153053 21 6 0 -3.293473 2.441148 1.410225 22 6 0 2.410090 -1.179609 2.391562 23 6 0 -5.655599 -0.793391 -1.159906 24 6 0 3.969120 -0.574427 0.483281 25 6 0 -2.982703 3.607684 -0.296146 26 6 0 5.153943 -0.668172 1.225124 27 6 0 4.027176 -0.126941 -0.842657 28 6 0 6.370090 -0.314423 0.662797 29 6 0 5.239191 0.227790 -1.415786 30 6 0 6.414211 0.136018 -0.662031 31 6 0 7.674191 0.501976 -1.251079 32 1 0 -1.523723 -1.975466 1.049608 33 1 0 -0.333115 1.138601 1.117519 34 1 0 -1.706386 0.406878 1.987930 35 1 0 -0.117204 -2.072691 -1.668184 36 1 0 -1.769032 -2.648680 -1.351101 37 1 0 -0.384588 -3.459328 -0.593033 38 1 0 -1.019289 1.235589 -1.346978 39 1 0 -2.698140 0.024311 -2.560904 40 1 0 -5.980147 -1.232944 0.932591 41 1 0 -5.100878 -0.322059 -3.173280 42 1 0 -3.660538 1.989064 2.321172 43 1 0 3.088554 -1.148513 3.231067 44 1 0 -3.105046 4.364395 -1.057535 45 1 0 5.132309 -1.032003 2.246696 46 1 0 3.108868 -0.059716 -1.414045 47 1 0 7.285579 -0.390045 1.238559 48 1 0 5.282050 0.576434 -2.441525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536159 4.239743 6.294796 0.000000 5 N 4.972954 3.358161 6.047884 2.988013 0.000000 6 N 2.561388 5.337237 8.681415 3.079811 4.867983 7 N 5.886532 4.483293 6.304547 2.865530 1.348880 8 N 7.040646 4.496589 5.884319 4.818471 2.186739 9 N 9.346850 12.837525 15.734767 9.499772 11.231144 10 C 3.803265 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568464 2.873866 6.370758 2.405651 1.450408 13 C 4.986785 2.364069 4.129026 2.416388 2.827550 14 C 3.954425 4.152848 6.369616 2.809247 5.007366 15 C 1.745486 4.159754 7.817683 2.984173 4.305181 16 C 5.219140 1.352134 3.584909 3.725481 3.279757 17 C 6.216647 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253779 9.939945 4.325983 5.685709 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368814 4.107621 2.351941 4.143653 4.597846 21 C 5.815155 3.378822 5.778010 4.225757 1.341996 22 C 1.715946 6.003192 10.123844 5.050720 5.824240 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633957 11.094539 5.128278 6.686208 25 C 7.007690 4.991188 6.177033 4.081131 2.086264 26 C 4.701166 8.725079 12.399305 6.498746 7.830385 27 C 4.971836 8.047440 11.021923 4.846446 6.771962 28 C 6.076208 9.999026 13.500725 7.426591 8.872040 29 C 6.289645 9.411715 12.242452 6.027469 7.950336 30 C 6.757449 10.306446 13.428884 7.223429 8.924589 31 C 8.191463 11.705088 14.694258 8.461683 10.185147 32 H 2.791065 2.394227 6.061517 3.303417 4.044072 33 H 3.270015 3.867563 7.411386 2.534284 2.078944 34 H 3.209302 2.280916 6.431644 3.349234 2.061067 35 H 4.397428 4.980279 6.914918 2.501695 5.187876 36 H 4.821209 3.973566 5.437011 3.109100 5.134316 37 H 3.894847 4.690127 7.066009 3.832068 5.915815 38 H 5.159966 4.537407 6.326987 0.973331 2.546998 39 H 6.416328 4.488972 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321795 5.190506 2.589462 4.773545 5.430032 42 H 5.669842 2.958609 5.834437 4.872421 2.128915 43 H 2.452487 6.809003 11.083063 6.082803 6.621436 44 H 7.964816 5.990646 6.595630 4.684765 3.126946 45 H 4.427670 8.699799 12.636815 6.990920 8.064068 46 H 4.900796 7.421486 10.094464 3.914603 6.097249 47 H 6.778663 10.862145 14.497753 8.467759 9.786931 48 H 7.115440 9.888844 12.361817 6.193053 8.263455 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042065 2.254249 0.000000 9 N 7.613454 10.939114 13.027012 0.000000 10 C 3.209965 2.970124 4.411981 10.365810 0.000000 11 C 2.487135 4.469430 5.834294 10.043276 1.555769 12 C 3.581004 2.426866 3.601457 10.440330 1.547696 13 C 4.646236 3.295230 4.151503 11.791660 1.531797 14 C 2.990741 5.401145 6.896867 10.057735 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080337 4.239033 12.903990 2.561977 17 C 5.450279 3.625341 4.532013 12.157364 2.550762 18 C 1.380407 6.091755 7.842416 6.862883 4.402048 19 C 6.838114 4.971762 4.699930 14.195379 3.854831 20 C 6.787463 4.593973 4.967208 13.508904 3.841881 21 C 6.092453 2.198801 1.321991 12.494293 3.526307 22 C 2.315317 6.488874 7.938763 7.763510 4.758431 23 C 7.360700 5.161073 5.025303 14.443275 4.321192 24 C 2.459640 6.863796 8.777018 5.388012 5.521764 25 C 6.526655 1.322102 1.355286 12.089939 4.072602 26 C 3.738945 8.063310 9.888824 4.831451 6.811553 27 C 2.839517 6.681046 8.776477 4.833390 5.579564 28 C 4.876645 8.952144 10.866487 3.508777 7.915607 29 C 4.223793 7.725721 9.861634 3.509797 6.879814 30 C 5.069495 8.800600 10.853492 2.596070 7.944412 31 C 6.473674 9.958400 12.036878 1.157859 9.274104 32 H 3.328335 4.935350 5.914345 10.939700 2.141181 33 H 3.021860 2.719779 4.205538 9.465222 2.158579 34 H 3.983157 3.302077 3.914871 11.045174 2.200462 35 H 2.745701 5.332776 7.092704 9.261818 2.808155 36 H 4.029910 5.488411 6.788943 11.017047 2.767011 37 H 3.216617 6.408051 7.849734 10.085625 3.494075 38 H 3.793321 2.056057 4.155111 9.725323 1.936520 39 H 5.212224 3.584641 4.916228 11.443651 2.722620 40 H 7.580827 5.773862 5.178968 15.045206 4.715652 41 H 7.524697 5.210719 5.614630 13.910564 4.717539 42 H 6.390486 3.226154 2.154151 13.049815 3.916041 43 H 3.357917 7.318865 8.665006 7.727032 5.768933 44 H 7.261536 2.101835 2.150317 12.339713 4.910940 45 H 4.091753 8.458488 10.125731 5.636080 7.098673 46 H 2.465332 5.913125 8.071448 5.653778 4.793269 47 H 5.842032 9.910771 11.762751 3.486958 8.898083 48 H 4.859242 7.871031 10.070482 3.488244 7.212898 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413634 5.877775 4.268770 2.216168 19 C 4.441951 4.372847 2.449436 4.864489 5.826598 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797958 2.528503 3.431324 6.004330 5.389248 22 C 3.914220 4.497986 6.158668 4.777193 2.434920 23 C 5.055960 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557742 7.015991 5.309533 3.584436 25 C 5.598196 3.472857 4.011137 6.515059 6.178057 26 C 6.158340 6.705495 8.314008 6.566622 4.720259 27 C 5.220272 5.804015 7.018248 5.359228 4.124498 28 C 7.352369 7.842426 9.418114 7.639621 5.970762 29 C 6.583378 7.084591 8.291863 6.625615 5.510192 30 C 7.534129 8.006989 9.407913 7.664514 6.299916 31 C 8.917970 9.344184 10.716218 8.976328 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721005 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690524 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658816 6.477103 41 H 5.600208 5.738212 3.423518 5.337439 6.997306 42 H 4.941254 2.861602 3.750791 6.231774 5.522239 43 H 4.949315 5.355864 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798663 7.242041 7.036864 45 H 6.334375 6.879609 8.581746 6.861400 4.839870 46 H 4.573028 5.191653 6.164946 4.615601 3.722042 47 H 8.290724 8.752572 10.406938 8.609094 6.866839 48 H 7.054415 7.519920 8.542377 6.965701 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398095 4.190175 6.857568 4.126806 4.810236 22 C 6.645750 7.245284 1.368252 8.000832 8.518341 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475048 9.253361 9.116282 25 C 4.530519 4.160754 7.376255 5.128557 4.793547 26 C 9.120748 9.105986 2.508357 10.482707 10.472970 27 C 8.091290 7.513269 2.483404 9.388913 8.886501 28 C 10.315664 10.099428 3.779040 11.669340 11.478156 29 C 9.414253 8.684318 3.762842 10.693703 10.045165 30 C 10.446900 9.911032 4.266837 11.764978 11.284590 31 C 11.800689 11.136590 5.705031 13.103472 12.499016 32 H 2.764788 3.838771 4.315547 3.982448 4.802749 33 H 4.122619 4.471436 3.646386 5.449180 5.723259 34 H 2.942621 4.212121 4.664336 4.231378 5.212357 35 H 4.562686 3.779969 4.065107 5.580957 4.942166 36 H 3.396572 2.952240 5.333821 4.171889 3.800952 37 H 4.583019 4.585397 4.292712 5.540187 5.537589 38 H 3.965333 2.860469 4.912200 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330053 4.696264 7.080703 3.993437 5.207697 43 H 7.560504 8.280088 2.212981 8.906815 9.541348 44 H 5.404999 4.680727 8.118806 5.875287 5.197061 45 H 9.245236 9.498294 2.735603 10.610035 10.839692 46 H 7.320680 6.546632 2.670844 8.573764 7.909257 47 H 11.252736 11.133510 4.656007 12.615147 12.510783 48 H 9.752963 8.767683 4.633069 10.977077 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826678 0.000000 23 C 4.758934 8.821419 0.000000 24 C 7.918218 2.537391 9.766434 0.000000 25 C 2.090236 7.695723 5.221102 8.150178 0.000000 26 C 9.003387 3.025041 11.070242 1.401045 9.316771 27 C 8.078518 3.766066 9.710867 1.400616 7.961438 28 C 10.076520 4.406673 12.172462 2.421669 10.187110 29 C 9.256978 4.947775 10.945535 2.421381 8.959733 30 C 10.190534 5.204641 12.115775 2.791943 10.024386 31 C 11.451313 6.618709 13.392893 4.230153 11.141216 32 H 4.771639 4.231916 4.832355 5.696926 5.925474 33 H 3.247464 3.810834 6.103122 4.673965 3.887819 34 H 2.644020 4.430038 5.190934 5.953007 4.134144 35 H 6.319812 4.864807 5.706906 4.855063 6.508474 36 H 5.987920 5.799203 4.310923 6.371332 6.459722 37 H 6.876793 4.681362 5.933981 5.332530 7.535317 38 H 3.771930 5.618764 5.064299 5.613398 3.253625 39 H 4.686725 7.215979 3.373129 7.353768 4.248607 40 H 4.576605 8.516309 2.162656 9.981154 5.824616 41 H 5.648943 9.387092 2.140922 9.782586 5.311068 42 H 1.081176 6.848209 4.882645 8.255969 3.151150 43 H 7.545289 1.079838 9.791168 2.941989 8.480731 44 H 3.134362 8.546869 5.754872 8.764126 1.080414 45 H 9.151844 2.730064 11.315513 2.161485 9.687422 46 H 7.431069 4.028038 8.798792 2.145881 7.197691 47 H 10.952692 5.071806 13.167741 3.406368 11.125411 48 H 9.583983 5.889870 11.097348 3.406282 9.060754 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806691 6.149000 8.075950 7.527915 8.390404 33 H 5.777873 4.945304 6.873936 6.188522 7.049708 34 H 6.985823 6.416457 8.216185 7.736820 8.546330 35 H 6.174860 4.652239 7.114067 5.834970 6.967792 36 H 7.647675 6.341429 8.703438 7.575847 8.671495 37 H 6.463093 5.534508 7.556004 6.774854 7.691225 38 H 6.953331 5.251442 7.813108 6.339477 7.545537 39 H 8.744641 6.942991 9.630149 8.022089 9.308766 40 H 11.152242 10.223565 12.387285 11.555179 12.571277 41 H 11.163652 9.422911 12.095398 10.502768 11.794638 42 H 9.271316 8.578359 10.424479 9.811836 10.669295 43 H 2.918967 4.303470 4.249729 5.302140 5.278848 44 H 9.937211 8.431302 10.706496 9.320200 10.423619 45 H 1.084642 3.403610 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374514 3.334602 0.000000 34 H 9.924487 2.566978 1.782948 0.000000 35 H 8.216369 3.061722 4.256660 4.694777 0.000000 36 H 9.955455 2.505354 4.743357 4.526531 1.777876 37 H 9.003825 2.489527 4.906077 4.832812 1.774883 38 H 8.724906 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291173 4.512846 4.671383 3.443196 40 H 13.936259 4.519375 6.127593 4.697637 6.468641 41 H 12.945125 5.776035 6.578454 6.220291 5.492452 42 H 11.976998 4.679781 3.639205 2.536351 6.705821 43 H 6.621315 5.168725 4.626639 5.191924 5.927365 44 H 11.451973 6.865455 4.777051 5.185851 7.122932 45 H 4.587884 6.828316 5.988106 6.993217 6.630739 46 H 4.602633 5.585748 4.437570 5.914204 3.811062 47 H 2.673017 8.952824 7.771480 9.058260 8.129062 48 H 2.673021 8.063421 6.671799 8.275690 6.063651 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621773 2.399864 0.000000 40 H 4.995302 6.212455 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210640 6.993527 4.582494 5.349872 4.205958 43 H 6.844188 5.659180 6.596728 8.270929 9.355825 44 H 7.145231 8.296222 3.771417 4.611075 6.599774 45 H 7.948981 6.662741 7.476538 9.249040 11.191690 46 H 5.522735 4.943243 4.327123 5.919770 9.460093 47 H 9.684717 8.462073 8.848645 10.690287 13.295999 48 H 7.829952 7.198270 6.429572 8.000157 11.895192 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429069 7.498169 0.000000 44 H 5.515667 4.167306 9.335145 0.000000 45 H 11.601650 9.297664 2.271453 10.387159 0.000000 46 H 8.400218 7.998388 4.771054 7.636267 4.294261 47 H 13.148888 11.253874 4.707481 11.655120 2.462726 48 H 10.447390 10.229794 6.321801 9.306312 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468819882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003148 -0.000001836 2 9 0.000000258 -0.000002432 -0.000000601 3 9 -0.000000089 0.000001234 -0.000000306 4 8 -0.000000165 0.000001447 0.000000590 5 7 -0.000000085 -0.000001134 0.000002765 6 7 0.000000123 -0.000000198 -0.000001289 7 7 -0.000000289 0.000000213 0.000003720 8 7 -0.000000240 -0.000001248 0.000004760 9 7 -0.000000295 0.000002701 0.000000126 10 6 -0.000000033 0.000000034 0.000000031 11 6 0.000000136 -0.000000442 -0.000001669 12 6 0.000000046 -0.000001377 0.000001286 13 6 -0.000000025 0.000000338 -0.000000005 14 6 0.000000087 0.000001024 -0.000002820 15 6 0.000000210 -0.000001061 -0.000001607 16 6 0.000000126 -0.000000872 -0.000000400 17 6 -0.000000178 0.000001918 0.000000229 18 6 0.000000220 -0.000001095 -0.000001332 19 6 0.000000107 -0.000000642 -0.000000439 20 6 -0.000000195 0.000002241 0.000000110 21 6 0.000000000 -0.000002006 0.000003458 22 6 0.000000347 -0.000002723 -0.000001641 23 6 -0.000000107 0.000000947 -0.000000219 24 6 0.000000104 -0.000000306 -0.000001017 25 6 -0.000000239 0.000000131 0.000004822 26 6 0.000000085 -0.000001040 -0.000001272 27 6 -0.000000111 0.000001212 -0.000000432 28 6 0.000000062 -0.000000340 -0.000000761 29 6 -0.000000349 0.000002028 -0.000000325 30 6 -0.000000225 0.000001232 -0.000000380 31 6 0.000000151 0.000002198 -0.000000285 32 1 0.000000259 -0.000001411 -0.000002108 33 1 0.000000027 -0.000001409 0.000001540 34 1 0.000000188 -0.000002568 0.000000799 35 1 -0.000000038 0.000001997 -0.000002386 36 1 0.000000045 0.000001479 -0.000002905 37 1 0.000000196 0.000000664 -0.000004042 38 1 -0.000000254 0.000001517 0.000001727 39 1 -0.000000305 0.000002893 0.000000449 40 1 0.000000187 -0.000001622 -0.000000719 41 1 -0.000000340 0.000003447 0.000000295 42 1 0.000000102 -0.000003134 0.000002945 43 1 0.000000439 -0.000003719 -0.000001621 44 1 -0.000000459 0.000001039 0.000005759 45 1 0.000000326 -0.000002288 -0.000001699 46 1 -0.000000133 0.000001886 -0.000000316 47 1 0.000000196 -0.000000908 -0.000001159 48 1 -0.000000285 0.000003302 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005759 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000095 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 16 102 DE= -3.64D-12 DEPred=-2.74D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00287 0.00330 0.00477 0.00574 Eigenvalues --- 0.00887 0.01029 0.01296 0.01455 0.01513 Eigenvalues --- 0.01687 0.01856 0.01959 0.02085 0.02104 Eigenvalues --- 0.02147 0.02155 0.02187 0.02194 0.02199 Eigenvalues --- 0.02205 0.02209 0.02218 0.02237 0.02257 Eigenvalues --- 0.02273 0.02277 0.02283 0.02322 0.02492 Eigenvalues --- 0.02506 0.02696 0.02778 0.03214 0.04043 Eigenvalues --- 0.04324 0.04911 0.05219 0.05416 0.05646 Eigenvalues --- 0.05679 0.05743 0.05923 0.06666 0.07057 Eigenvalues --- 0.07718 0.08336 0.08386 0.09260 0.12580 Eigenvalues --- 0.14353 0.14555 0.15785 0.15960 0.15993 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16013 Eigenvalues --- 0.16024 0.16067 0.16191 0.16281 0.17142 Eigenvalues --- 0.17731 0.19693 0.20662 0.20905 0.22009 Eigenvalues --- 0.22459 0.22768 0.23406 0.23966 0.24049 Eigenvalues --- 0.24356 0.24535 0.24917 0.24989 0.25109 Eigenvalues --- 0.25339 0.25541 0.25984 0.26945 0.27760 Eigenvalues --- 0.28245 0.29145 0.29577 0.30679 0.31558 Eigenvalues --- 0.32710 0.33196 0.33937 0.34170 0.34480 Eigenvalues --- 0.34551 0.34577 0.34663 0.34968 0.35235 Eigenvalues --- 0.35470 0.35483 0.35511 0.35563 0.35632 Eigenvalues --- 0.35684 0.35716 0.35927 0.36102 0.36252 Eigenvalues --- 0.37156 0.40047 0.40752 0.42489 0.42593 Eigenvalues --- 0.42984 0.43144 0.44649 0.46039 0.46438 Eigenvalues --- 0.46741 0.46872 0.47396 0.47611 0.47638 Eigenvalues --- 0.48058 0.48822 0.49935 0.50647 0.52630 Eigenvalues --- 0.53059 0.53194 0.54757 0.56889 0.60883 Eigenvalues --- 0.64328 0.65899 1.29505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.35665379D-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: 0.22772 0.77228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000005 0.000004 NO Predicted change in Energy=-6.887087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751457 -1.560134 2.612015 2 9 0 -3.552210 -0.911013 1.745672 3 9 0 -6.943074 -0.983061 -1.477793 4 8 0 -0.785010 0.298120 -1.230235 5 7 0 -2.192982 2.003653 0.778992 6 7 0 1.566531 -1.041448 0.239816 7 7 0 -1.985869 2.739943 -0.332070 8 7 0 -3.815947 3.469114 0.763722 9 7 0 8.688773 0.796597 -1.724854 10 6 0 -1.505401 -0.183545 -0.122290 11 6 0 -0.868996 -1.543426 0.285301 12 6 0 -1.379012 0.831685 1.039044 13 6 0 -2.976901 -0.398791 -0.489383 14 6 0 -0.780945 -2.493046 -0.912031 15 6 0 0.495679 -1.356655 0.897402 16 6 0 -3.934027 -0.757208 0.457718 17 6 0 -3.423581 -0.245675 -1.802502 18 6 0 2.664847 -0.936499 1.069400 19 6 0 -5.270648 -0.959323 0.161974 20 6 0 -4.756600 -0.439939 -2.153056 21 6 0 -3.293481 2.441145 1.410226 22 6 0 2.410092 -1.179605 2.391562 23 6 0 -5.655597 -0.793393 -1.159911 24 6 0 3.969122 -0.574427 0.483280 25 6 0 -2.982708 3.607684 -0.296142 26 6 0 5.153945 -0.668170 1.225124 27 6 0 4.027178 -0.126945 -0.842659 28 6 0 6.370091 -0.314423 0.662795 29 6 0 5.239193 0.227783 -1.415790 30 6 0 6.414213 0.136013 -0.662035 31 6 0 7.674193 0.501967 -1.251084 32 1 0 -1.523722 -1.975464 1.049610 33 1 0 -0.333119 1.138604 1.117525 34 1 0 -1.706390 0.406878 1.987933 35 1 0 -0.117204 -2.072686 -1.668183 36 1 0 -1.769031 -2.648678 -1.351098 37 1 0 -0.384585 -3.459324 -0.593032 38 1 0 -1.019289 1.235594 -1.346973 39 1 0 -2.698137 0.024316 -2.560903 40 1 0 -5.980148 -1.232950 0.932585 41 1 0 -5.100873 -0.322057 -3.173284 42 1 0 -3.660548 1.989058 2.321172 43 1 0 3.088556 -1.148509 3.231068 44 1 0 -3.105051 4.364396 -1.057531 45 1 0 5.132310 -1.031996 2.246697 46 1 0 3.108870 -0.059722 -1.414047 47 1 0 7.285581 -0.390044 1.238558 48 1 0 5.282052 0.576423 -2.441530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972954 3.358161 6.047885 2.988013 0.000000 6 N 2.561388 5.337239 8.681414 3.079811 4.867986 7 N 5.886531 4.483293 6.304548 2.865530 1.348880 8 N 7.040647 4.496588 5.884316 4.818470 2.186739 9 N 9.346850 12.837529 15.734766 9.499774 11.231154 10 C 3.803265 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349561 2.386460 3.818173 12 C 3.568464 2.873866 6.370758 2.405651 1.450408 13 C 4.986786 2.364069 4.129026 2.416388 2.827550 14 C 3.954425 4.152846 6.369614 2.809248 5.007366 15 C 1.745486 4.159756 7.817683 2.984172 4.305182 16 C 5.219142 1.352134 3.584909 3.725481 3.279757 17 C 6.216647 3.612307 3.610541 2.754134 3.638400 18 C 2.535674 6.253782 9.939945 4.325982 5.685713 19 C 6.529121 2.337405 2.342309 4.862135 4.316476 20 C 7.368815 4.107621 2.351941 4.143653 4.597846 21 C 5.815157 3.378821 5.778008 4.225756 1.341996 22 C 1.715946 6.003196 10.123845 5.050719 5.824243 23 C 7.474333 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633960 11.094539 5.128278 6.686214 25 C 7.007689 4.991188 6.177033 4.081130 2.086264 26 C 4.701166 8.725083 12.399305 6.498745 7.830390 27 C 4.971836 8.047443 11.021921 4.846447 6.771971 28 C 6.076208 9.999030 13.500724 7.426590 8.872046 29 C 6.289645 9.411719 12.242451 6.027470 7.950346 30 C 6.757450 10.306449 13.428883 7.223430 8.924598 31 C 8.191464 11.705092 14.694257 8.461685 10.185157 32 H 2.791065 2.394227 6.061519 3.303417 4.044071 33 H 3.270014 3.867563 7.411386 2.534284 2.078944 34 H 3.209303 2.280917 6.431644 3.349234 2.061067 35 H 4.397428 4.980277 6.914914 2.501696 5.187877 36 H 4.821209 3.973562 5.437007 3.109103 5.134316 37 H 3.894848 4.690125 7.066007 3.832069 5.915815 38 H 5.159964 4.537407 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915081 40 H 6.945648 2.580627 2.607604 5.831931 4.984156 41 H 8.321796 5.190506 2.589462 4.773545 5.430032 42 H 5.669845 2.958606 5.834433 4.872420 2.128915 43 H 2.452487 6.809007 11.083065 6.082801 6.621438 44 H 7.964815 5.990646 6.595630 4.684765 3.126946 45 H 4.427670 8.699802 12.636816 6.990919 8.064070 46 H 4.900796 7.421489 10.094463 3.914606 6.097259 47 H 6.778663 10.862149 14.497753 8.467759 9.786937 48 H 7.115440 9.888848 12.361815 6.193055 8.263467 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939123 13.027026 0.000000 10 C 3.209966 2.970125 4.411979 10.365813 0.000000 11 C 2.487135 4.469430 5.834293 10.043276 1.555769 12 C 3.581008 2.426866 3.601456 10.440339 1.547696 13 C 4.646236 3.295230 4.151501 11.791662 1.531796 14 C 2.990740 5.401146 6.896865 10.057733 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512206 4.080338 4.239031 12.903992 2.561977 17 C 5.450278 3.625341 4.532010 12.157363 2.550762 18 C 1.380407 6.091757 7.842421 6.862883 4.402049 19 C 6.838115 4.971763 4.699927 14.195380 3.854831 20 C 6.787462 4.593974 4.967204 13.508902 3.841881 21 C 6.092456 2.198801 1.321991 12.494306 3.526306 22 C 2.315317 6.488875 7.938767 7.763510 4.758431 23 C 7.360699 5.161074 5.025300 14.443275 4.321192 24 C 2.459640 6.863800 8.777025 5.388012 5.521766 25 C 6.526658 1.322102 1.355286 12.089951 4.072601 26 C 3.738945 8.063313 9.888831 4.831451 6.811554 27 C 2.839517 6.681054 8.776487 4.833391 5.579567 28 C 4.876645 8.952149 10.866495 3.508777 7.915608 29 C 4.223793 7.725730 9.861646 3.509797 6.879816 30 C 5.069494 8.800608 10.853503 2.596070 7.944414 31 C 6.473674 9.958409 12.036890 1.157859 9.274106 32 H 3.328334 4.935350 5.914343 10.939699 2.141181 33 H 3.021865 2.719779 4.205538 9.465232 2.158579 34 H 3.983161 3.302077 3.914871 11.045183 2.200462 35 H 2.745701 5.332777 7.092702 9.261816 2.808155 36 H 4.029909 5.488413 6.788940 11.017045 2.767011 37 H 3.216615 6.408052 7.849732 10.085619 3.494075 38 H 3.793322 2.056057 4.155110 9.725327 1.936520 39 H 5.212223 3.584641 4.916225 11.443649 2.722620 40 H 7.580828 5.773863 5.178966 15.045208 4.715652 41 H 7.524696 5.210719 5.614626 13.910560 4.717539 42 H 6.390490 3.226154 2.154151 13.049828 3.916040 43 H 3.357917 7.318866 8.665010 7.727032 5.768934 44 H 7.261538 2.101835 2.150317 12.339724 4.910939 45 H 4.091753 8.458489 10.125736 5.636080 7.098674 46 H 2.465331 5.913134 8.071459 5.653778 4.793272 47 H 5.842033 9.910775 11.762759 3.486958 8.898084 48 H 4.859241 7.871043 10.070496 3.488244 7.212901 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491654 17 C 3.545276 3.662697 1.395439 3.581500 4.887163 18 C 3.670316 4.413638 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449437 4.864487 5.826599 20 C 4.719823 4.818157 2.436562 4.643407 6.142646 21 C 4.797957 2.528503 3.431322 6.004328 5.389249 22 C 3.914220 4.497988 6.158669 4.777193 2.434920 23 C 5.055960 5.075968 2.789396 5.168414 6.510607 24 C 4.938171 5.557748 7.015992 5.309531 3.584436 25 C 5.598196 3.472857 4.011136 6.515059 6.178058 26 C 6.158340 6.705499 8.314009 6.566621 4.720259 27 C 5.220272 5.804022 7.018249 5.359225 4.124498 28 C 7.352369 7.842431 9.418115 7.639620 5.970762 29 C 6.583378 7.084599 8.291864 6.625612 5.510192 30 C 7.534129 8.006996 9.407914 7.664512 6.299916 31 C 8.917970 9.344192 10.716219 8.976325 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721005 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226432 2.446554 2.690523 3.761481 3.748614 39 H 3.728867 3.918106 2.132587 3.568125 4.905855 40 H 5.161322 5.044254 3.425975 5.658813 6.477104 41 H 5.600208 5.738212 3.423518 5.337438 6.997305 42 H 4.941253 2.861602 3.750788 6.231771 5.522241 43 H 4.949315 5.355866 7.154969 5.826326 3.494614 44 H 6.457980 4.455882 4.798662 7.242041 7.036864 45 H 6.334375 6.879611 8.581747 6.861400 4.839870 46 H 4.573027 5.191661 6.164947 4.615597 3.722042 47 H 8.290724 8.752576 10.406939 8.609093 6.866839 48 H 7.054414 7.519929 8.542378 6.965697 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398093 4.190173 6.857573 4.126804 4.810233 22 C 6.645752 7.245284 1.368252 8.000834 8.518341 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744993 1.475047 9.253363 9.116281 25 C 4.530518 4.160752 7.376259 5.128557 4.793545 26 C 9.120749 9.105985 2.508357 10.482709 10.472969 27 C 8.091292 7.513268 2.483404 9.388914 8.886499 28 C 10.315666 10.099427 3.779040 11.669341 11.478155 29 C 9.414255 8.684316 3.762842 10.693704 10.045163 30 C 10.446902 9.911031 4.266837 11.764979 11.284588 31 C 11.800691 11.136589 5.705031 13.103473 12.499014 32 H 2.764788 3.838773 4.315547 3.982448 4.802750 33 H 4.122619 4.471436 3.646391 5.449181 5.723258 34 H 2.942622 4.212121 4.664341 4.231379 5.212357 35 H 4.562683 3.779966 4.065107 5.580953 4.942162 36 H 3.396569 2.952240 5.333821 4.171885 3.800951 37 H 4.583017 4.585396 4.292710 5.540185 5.537588 38 H 3.965333 2.860468 4.912201 5.016835 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330050 4.696261 7.080709 3.993433 5.207694 43 H 7.560506 8.280088 2.212981 8.906818 9.541348 44 H 5.404999 4.680726 8.118808 5.875287 5.197060 45 H 9.245238 9.498294 2.735603 10.610037 10.839691 46 H 7.320682 6.546631 2.670843 8.573765 7.909255 47 H 11.252738 11.133509 4.656007 12.615149 12.510781 48 H 9.752965 8.767682 4.633069 10.977077 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.826682 0.000000 23 C 4.758932 8.821420 0.000000 24 C 7.918225 2.537391 9.766434 0.000000 25 C 2.090236 7.695725 5.221102 8.150183 0.000000 26 C 9.003393 3.025041 11.070242 1.401045 9.316775 27 C 8.078529 3.766066 9.710867 1.400616 7.961447 28 C 10.076529 4.406673 12.172462 2.421669 10.187117 29 C 9.256989 4.947775 10.945534 2.421381 8.959743 30 C 10.190545 5.204641 12.115774 2.791943 10.024396 31 C 11.451325 6.618710 13.392892 4.230154 11.141227 32 H 4.771637 4.231916 4.832356 5.696925 5.925473 33 H 3.247465 3.810835 6.103122 4.673972 3.887819 34 H 2.644020 4.430041 5.190935 5.953013 4.134144 35 H 6.319811 4.864807 5.706902 4.855062 6.508473 36 H 5.987917 5.799203 4.310920 6.371331 6.459722 37 H 6.876791 4.681361 5.933979 5.332527 7.535317 38 H 3.771929 5.618762 5.064299 5.613399 3.253624 39 H 4.686722 7.215978 3.373129 7.353766 4.248606 40 H 4.576603 8.516312 2.162656 9.981156 5.824616 41 H 5.648940 9.387092 2.140922 9.782584 5.311067 42 H 1.081176 6.848215 4.882641 8.255977 3.151150 43 H 7.545294 1.079838 9.791170 2.941990 8.480733 44 H 3.134362 8.546870 5.754872 8.764130 1.080414 45 H 9.151849 2.730064 11.315514 2.161485 9.687424 46 H 7.431080 4.028038 8.798791 2.145881 7.197701 47 H 10.952700 5.071806 13.167741 3.406368 11.125416 48 H 9.583996 5.889870 11.097347 3.406282 9.060767 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806691 6.148999 8.075950 7.527915 8.390403 33 H 5.777878 4.945313 6.873943 6.188532 7.049717 34 H 6.985828 6.416465 8.216192 7.736828 8.546337 35 H 6.174860 4.652236 7.114067 5.834967 6.967790 36 H 7.647675 6.341426 8.703437 7.575844 8.671493 37 H 6.463091 5.534503 7.556001 6.774848 7.691220 38 H 6.953332 5.251446 7.813109 6.339481 7.545540 39 H 8.744639 6.942989 9.630147 8.022087 9.308764 40 H 11.152245 10.223566 12.387287 11.555181 12.571279 41 H 11.163650 9.422908 12.095395 10.502765 11.794635 42 H 9.271324 8.578370 10.424488 9.811847 10.669306 43 H 2.918967 4.303471 4.249729 5.302141 5.278848 44 H 9.937215 8.431311 10.706502 9.320210 10.423628 45 H 1.084642 3.403610 2.134422 3.874568 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374524 3.334601 0.000000 34 H 9.924495 2.566977 1.782948 0.000000 35 H 8.216367 3.061722 4.256662 4.694777 0.000000 36 H 9.955453 2.505353 4.743358 4.526530 1.777876 37 H 9.003820 2.489528 4.906078 4.832812 1.774883 38 H 8.724909 4.038435 2.560076 3.504351 3.444075 39 H 10.465610 4.291174 4.512846 4.671383 3.443194 40 H 13.936261 4.519375 6.127594 4.697638 6.468637 41 H 12.945122 5.776036 6.578454 6.220291 5.492449 42 H 11.977011 4.679779 3.639206 2.536351 6.705819 43 H 6.621316 5.168725 4.626641 5.191928 5.927365 44 H 11.451983 6.865454 4.777050 5.185851 7.122932 45 H 4.587885 6.828317 5.988109 6.993221 6.630741 46 H 4.602633 5.585747 4.437581 5.914212 3.811058 47 H 2.673017 8.952824 7.771486 9.058266 8.129062 48 H 2.673021 8.063420 6.671811 8.275699 6.063647 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077623 4.621774 2.399864 0.000000 40 H 4.995297 6.212453 5.991678 4.955479 0.000000 41 H 4.453616 6.224429 4.735083 2.503623 4.296627 42 H 6.210636 6.993525 4.582493 5.349869 4.205954 43 H 6.844187 5.659179 6.596727 8.270928 9.355829 44 H 7.145231 8.296222 3.771416 4.611074 6.599775 45 H 7.948981 6.662741 7.476537 9.249038 11.191693 46 H 5.522732 4.943236 4.327128 5.919769 9.460094 47 H 9.684717 8.462071 8.848646 10.690285 13.296001 48 H 7.829948 7.198262 6.429577 8.000155 11.895193 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429069 7.498176 0.000000 44 H 5.515665 4.167306 9.335147 0.000000 45 H 11.601649 9.297670 2.271452 10.387160 0.000000 46 H 8.400215 7.998398 4.771054 7.636277 4.294261 47 H 13.148886 11.253884 4.707482 11.655125 2.462726 48 H 10.447386 10.229807 6.321802 9.306325 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467408915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1446 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1446 733. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000385 -0.000003127 -0.000001894 2 9 0.000000257 -0.000002413 -0.000000593 3 9 -0.000000108 0.000001245 -0.000000297 4 8 -0.000000152 0.000001393 0.000000551 5 7 -0.000000091 -0.000001179 0.000002813 6 7 0.000000091 -0.000000167 -0.000001328 7 7 -0.000000249 0.000000189 0.000003587 8 7 -0.000000077 -0.000001163 0.000004790 9 7 -0.000000241 0.000002760 0.000000108 10 6 0.000000019 -0.000000017 0.000000094 11 6 0.000000124 -0.000000401 -0.000001655 12 6 0.000000076 -0.000001412 0.000001294 13 6 -0.000000051 0.000000352 -0.000000058 14 6 0.000000081 0.000001012 -0.000002830 15 6 0.000000227 -0.000001104 -0.000001560 16 6 0.000000091 -0.000000884 -0.000000331 17 6 -0.000000191 0.000001895 0.000000185 18 6 0.000000148 -0.000001117 -0.000001324 19 6 0.000000072 -0.000000613 -0.000000476 20 6 -0.000000229 0.000002225 0.000000117 21 6 -0.000000041 -0.000001976 0.000003430 22 6 0.000000367 -0.000002776 -0.000001552 23 6 -0.000000042 0.000000961 -0.000000206 24 6 0.000000087 -0.000000302 -0.000001035 25 6 -0.000000424 0.000000102 0.000004873 26 6 0.000000264 -0.000001102 -0.000001251 27 6 -0.000000080 0.000001315 -0.000000558 28 6 0.000000091 -0.000000281 -0.000001076 29 6 -0.000000052 0.000002074 -0.000000125 30 6 -0.000000024 0.000001297 -0.000000478 31 6 -0.000000389 0.000002024 -0.000000040 32 1 0.000000262 -0.000001409 -0.000002115 33 1 0.000000031 -0.000001396 0.000001543 34 1 0.000000181 -0.000002568 0.000000796 35 1 -0.000000028 0.000001998 -0.000002391 36 1 0.000000052 0.000001485 -0.000002898 37 1 0.000000193 0.000000674 -0.000004046 38 1 -0.000000255 0.000001551 0.000001729 39 1 -0.000000287 0.000002875 0.000000452 40 1 0.000000199 -0.000001609 -0.000000703 41 1 -0.000000334 0.000003442 0.000000295 42 1 0.000000104 -0.000003113 0.000002947 43 1 0.000000451 -0.000003704 -0.000001626 44 1 -0.000000450 0.000001020 0.000005768 45 1 0.000000313 -0.000002342 -0.000001695 46 1 -0.000000163 0.000001909 -0.000000308 47 1 0.000000135 -0.000000947 -0.000001161 48 1 -0.000000342 0.000003323 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001583 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 0.000000049 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 16 103 DE= -2.18D-11 DEPred=-6.89D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00136 0.00266 0.00306 0.00480 0.00579 Eigenvalues --- 0.00903 0.00986 0.01275 0.01452 0.01510 Eigenvalues --- 0.01690 0.01860 0.01958 0.02074 0.02101 Eigenvalues --- 0.02146 0.02155 0.02182 0.02188 0.02198 Eigenvalues --- 0.02201 0.02205 0.02211 0.02237 0.02259 Eigenvalues --- 0.02272 0.02278 0.02283 0.02324 0.02498 Eigenvalues --- 0.02508 0.02683 0.02778 0.02996 0.03991 Eigenvalues --- 0.04057 0.04912 0.05207 0.05342 0.05637 Eigenvalues --- 0.05651 0.05736 0.05923 0.06678 0.07054 Eigenvalues --- 0.07715 0.08322 0.08385 0.09249 0.12572 Eigenvalues --- 0.13854 0.14514 0.15773 0.15959 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16025 0.16069 0.16185 0.16274 0.17120 Eigenvalues --- 0.17760 0.19330 0.20375 0.20927 0.22021 Eigenvalues --- 0.22451 0.22766 0.23405 0.23926 0.24053 Eigenvalues --- 0.24358 0.24532 0.24907 0.24966 0.25027 Eigenvalues --- 0.25312 0.25648 0.25984 0.26898 0.27683 Eigenvalues --- 0.27965 0.29105 0.29580 0.30620 0.31549 Eigenvalues --- 0.32631 0.32858 0.33996 0.34179 0.34482 Eigenvalues --- 0.34553 0.34577 0.34673 0.34970 0.35200 Eigenvalues --- 0.35470 0.35477 0.35505 0.35557 0.35626 Eigenvalues --- 0.35694 0.35722 0.35930 0.36088 0.36243 Eigenvalues --- 0.37075 0.39903 0.40745 0.42449 0.42494 Eigenvalues --- 0.42882 0.43134 0.44567 0.46007 0.46340 Eigenvalues --- 0.46745 0.46860 0.47384 0.47590 0.47640 Eigenvalues --- 0.48065 0.48472 0.49822 0.50641 0.52558 Eigenvalues --- 0.53023 0.53216 0.54731 0.56893 0.60852 Eigenvalues --- 0.63809 0.65652 1.29487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.80049310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35752962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06191 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A52 2.12515 -0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00001 0.00001 3.12610 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02887 D9 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00001 0.00001 -1.02100 D11 1.05513 0.00000 0.00000 0.00001 0.00001 1.05514 D12 3.12546 0.00000 0.00000 0.00001 0.00001 3.12547 D13 1.96438 0.00000 0.00000 0.00002 0.00002 1.96441 D14 -2.24266 0.00000 0.00000 0.00002 0.00002 -2.24264 D15 -0.17233 0.00000 0.00000 0.00002 0.00002 -0.17231 D16 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 -0.00000 0.00000 -0.00001 -0.00001 -3.01884 D19 0.12907 -0.00000 0.00000 -0.00001 -0.00001 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00001 0.00001 -0.91946 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D32 -3.00159 -0.00000 0.00000 0.00001 0.00001 -3.00158 D33 -2.98548 0.00000 0.00000 0.00001 0.00001 -2.98547 D34 -0.83433 0.00000 0.00000 0.00001 0.00001 -0.83432 D35 1.21558 0.00000 0.00000 0.00001 0.00001 1.21559 D36 1.17444 0.00000 0.00000 0.00001 0.00001 1.17445 D37 -2.95760 0.00000 0.00000 0.00001 0.00001 -2.95759 D38 -0.90768 -0.00000 0.00000 0.00001 0.00001 -0.90767 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21127 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10815 D55 -0.99255 -0.00000 0.00000 0.00001 0.00001 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05886 D58 3.12362 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00001 0.00001 1.05631 D62 -1.03710 -0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86227 -0.00000 0.00000 0.00000 0.00000 1.86228 D64 -1.28020 0.00000 0.00000 0.00001 0.00001 -1.28019 D65 -2.25862 -0.00000 0.00000 0.00000 0.00000 -2.25862 D66 0.88209 0.00000 0.00000 0.00001 0.00001 0.88209 D67 -0.17268 -0.00000 0.00000 0.00000 0.00000 -0.17267 D68 2.96803 0.00000 0.00000 0.00001 0.00001 2.96804 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 0.00000 0.00000 -0.00001 -0.00001 -3.12599 D87 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95422 -0.00000 0.00000 -0.00008 -0.00008 -2.95431 D90 0.18755 -0.00000 0.00000 -0.00008 -0.00008 0.18747 D91 0.19625 -0.00000 0.00000 -0.00009 -0.00009 0.19617 D92 -2.94516 -0.00000 0.00000 -0.00008 -0.00008 -2.94525 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 0.00000 0.00000 -0.00001 -0.00001 0.02234 D103 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 -0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00001 0.00001 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.805433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560175 2.611995 2 9 0 -3.552202 -0.911016 1.745671 3 9 0 -6.943087 -0.983033 -1.477774 4 8 0 -0.785014 0.298111 -1.230250 5 7 0 -2.192964 2.003644 0.778995 6 7 0 1.566526 -1.041458 0.239806 7 7 0 -1.985862 2.739933 -0.332070 8 7 0 -3.815906 3.469131 0.763762 9 7 0 8.688765 0.796632 -1.724833 10 6 0 -1.505400 -0.183554 -0.122302 11 6 0 -0.869000 -1.543440 0.285279 12 6 0 -1.378998 0.831670 1.039035 13 6 0 -2.976904 -0.398790 -0.489387 14 6 0 -0.780949 -2.493051 -0.912060 15 6 0 0.495675 -1.356677 0.897385 16 6 0 -3.934027 -0.757204 0.457719 17 6 0 -3.423591 -0.245668 -1.802503 18 6 0 2.664840 -0.936514 1.069394 19 6 0 -5.270650 -0.959310 0.161984 20 6 0 -4.756614 -0.439924 -2.153049 21 6 0 -3.293442 2.441151 1.410253 22 6 0 2.410082 -1.179638 2.391552 23 6 0 -5.655607 -0.793374 -1.159899 24 6 0 3.969115 -0.574430 0.483280 25 6 0 -2.982689 3.607689 -0.296119 26 6 0 5.153925 -0.668083 1.225156 27 6 0 4.027185 -0.127027 -0.842685 28 6 0 6.370071 -0.314327 0.662832 29 6 0 5.239200 0.227709 -1.415810 30 6 0 6.414207 0.136028 -0.662025 31 6 0 7.674186 0.501994 -1.251068 32 1 0 -1.523728 -1.975481 1.049584 33 1 0 -0.333103 1.138583 1.117510 34 1 0 -1.706371 0.406861 1.987924 35 1 0 -0.117202 -2.072689 -1.668205 36 1 0 -1.769034 -2.648672 -1.351133 37 1 0 -0.384597 -3.459334 -0.593066 38 1 0 -1.019292 1.235586 -1.346985 39 1 0 -2.698150 0.024320 -2.560908 40 1 0 -5.980147 -1.232934 0.932598 41 1 0 -5.100893 -0.322037 -3.173274 42 1 0 -3.660497 1.989069 2.321205 43 1 0 3.088543 -1.148556 3.231061 44 1 0 -3.105036 4.364404 -1.057504 45 1 0 5.132282 -1.031840 2.246753 46 1 0 3.108887 -0.059871 -1.414097 47 1 0 7.285550 -0.389877 1.238621 48 1 0 5.282069 0.576288 -2.441571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437716 0.000000 3 F 8.732993 4.679089 0.000000 4 O 4.536165 4.239743 6.294796 0.000000 5 N 4.972953 3.358159 6.047885 2.988014 0.000000 6 N 2.561387 5.337230 8.681418 3.079814 4.867971 7 N 5.886537 4.483286 6.304537 2.865530 1.348880 8 N 7.040640 4.496595 5.884344 4.818481 2.186739 9 N 9.346852 12.837513 15.734772 9.499770 11.231120 10 C 3.803266 2.864947 5.660822 1.406594 2.463516 11 C 2.835443 3.119660 6.349562 2.386460 3.818172 12 C 3.568463 2.873865 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827551 14 C 3.954423 4.152856 6.369626 2.809243 5.007366 15 C 1.745486 4.159748 7.817683 2.984178 4.305177 16 C 5.219132 1.352134 3.584909 3.725481 3.279756 17 C 6.216645 3.612307 3.610541 2.754135 3.638403 18 C 2.535674 6.253768 9.939944 4.325986 5.685694 19 C 6.529109 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597848 21 C 5.815146 3.378829 5.778031 4.225765 1.341995 22 C 1.715946 6.003179 10.123838 5.050726 5.824230 23 C 7.474323 3.588939 1.339635 4.991889 4.855153 24 C 3.982023 7.633945 11.094541 5.128280 6.686189 25 C 7.007690 4.991186 6.177037 4.081137 2.086264 26 C 4.701166 8.725056 12.399303 6.498735 7.830323 27 C 4.971840 8.047442 11.021930 4.846463 6.771990 28 C 6.076208 9.999004 13.500724 7.426580 8.871981 29 C 6.289648 9.411716 12.242461 6.027482 7.950357 30 C 6.757452 10.306435 13.428888 7.223429 8.924568 31 C 8.191465 11.705076 14.694263 8.461682 10.185124 32 H 2.791063 2.394228 6.061513 3.303417 4.044073 33 H 3.270020 3.867563 7.411386 2.534284 2.078944 34 H 3.209294 2.280915 6.431644 3.349234 2.061067 35 H 4.397424 4.980287 6.914935 2.501693 5.187877 36 H 4.821208 3.973579 5.437022 3.109090 5.134316 37 H 3.894846 4.690132 7.066015 3.832066 5.915815 38 H 5.159974 4.537406 6.326984 0.973331 2.547000 39 H 6.416328 4.488972 4.495268 2.346422 3.915084 40 H 6.945633 2.580627 2.607604 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773546 5.430034 42 H 5.669828 2.958625 5.834469 4.872431 2.128915 43 H 2.452486 6.808987 11.083055 6.082810 6.621428 44 H 7.964818 5.990642 6.595631 4.684771 3.126946 45 H 4.427669 8.699767 12.636812 6.990903 8.063976 46 H 4.900802 7.421501 10.094477 3.914641 6.097325 47 H 6.778661 10.862115 14.497750 8.467742 9.786850 48 H 7.115444 9.888852 12.361829 6.193075 8.263504 6 7 8 9 10 6 N 0.000000 7 N 5.219715 0.000000 8 N 7.042054 2.254249 0.000000 9 N 7.613453 10.939099 13.026978 0.000000 10 C 3.209962 2.970122 4.411990 10.365803 0.000000 11 C 2.487136 4.469428 5.834301 10.043275 1.555769 12 C 3.580990 2.426867 3.601457 10.440309 1.547696 13 C 4.646236 3.295223 4.151520 11.791658 1.531797 14 C 2.990745 5.401141 6.896880 10.057738 2.546041 15 C 1.295568 4.944876 6.472712 8.867892 2.533827 16 C 5.512202 4.080329 4.239047 12.903985 2.561977 17 C 5.450283 3.625335 4.532037 12.157368 2.550763 18 C 1.380407 6.091748 7.842397 6.862884 4.402044 19 C 6.838113 4.971753 4.699947 14.195376 3.854831 20 C 6.787467 4.593966 4.967235 13.508911 3.841881 21 C 6.092438 2.198801 1.321991 12.494258 3.526315 22 C 2.315317 6.488874 7.938746 7.763513 4.758429 23 C 7.360701 5.161064 5.025327 14.443278 4.321192 24 C 2.459639 6.863785 8.776993 5.388012 5.521759 25 C 6.526649 1.322103 1.355285 12.089917 4.072605 26 C 3.738951 8.063256 9.888746 4.831451 6.811536 27 C 2.839509 6.681087 8.776508 4.833390 5.579574 28 C 4.876650 8.952093 10.866411 3.508777 7.915591 29 C 4.223787 7.725755 9.861658 3.509797 6.879820 30 C 5.069495 8.800588 10.853462 2.596070 7.944407 31 C 6.473674 9.958386 12.036846 1.157859 9.274097 32 H 3.328335 4.935349 5.914353 10.939700 2.141181 33 H 3.021843 2.719783 4.205534 9.465196 2.158578 34 H 3.983140 3.302077 3.914870 11.045150 2.200461 35 H 2.745703 5.332774 7.092718 9.261818 2.808156 36 H 4.029912 5.488403 6.788960 11.017048 2.767009 37 H 3.216626 6.408049 7.849745 10.085636 3.494074 38 H 3.793322 2.056057 4.155121 9.725319 1.936520 39 H 5.212230 3.584638 4.916252 11.443659 2.722620 40 H 7.580824 5.773852 5.178982 15.045201 4.715652 41 H 7.524704 5.210712 5.614659 13.910575 4.717540 42 H 6.390469 3.226154 2.154150 13.049775 3.916052 43 H 3.357917 7.318869 8.664988 7.727039 5.768933 44 H 7.261532 2.101835 2.150317 12.339695 4.910943 45 H 4.091766 8.458403 10.125615 5.636078 7.098651 46 H 2.465316 5.913219 8.071535 5.653777 4.793295 47 H 5.842039 9.910695 11.762643 3.486959 8.898061 48 H 4.859232 7.871097 10.070544 3.488244 7.212912 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393397 3.851150 4.491651 17 C 3.545276 3.662698 1.395439 3.581505 4.887165 18 C 3.670316 4.413618 5.877774 4.268773 2.216169 19 C 4.441952 4.372846 2.449436 4.864499 5.826596 20 C 4.719824 4.818158 2.436562 4.643415 6.142648 21 C 4.797963 2.528503 3.431340 6.004341 5.389243 22 C 3.914220 4.497977 6.158665 4.777194 2.434920 23 C 5.055961 5.075968 2.789396 5.168425 6.510606 24 C 4.938172 5.557724 7.015989 5.309537 3.584436 25 C 5.598199 3.472858 4.011142 6.515065 6.178058 26 C 6.158348 6.705445 8.313998 6.566653 4.720264 27 C 5.220264 5.804032 7.018258 5.359201 4.124494 28 C 7.352375 7.842380 9.418104 7.639647 5.970766 29 C 6.583371 7.084602 8.291871 6.625593 5.510189 30 C 7.534129 8.006970 9.407911 7.664518 6.299917 31 C 8.917970 9.344164 10.716216 8.976331 7.720203 32 H 1.095212 2.810899 2.639338 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184314 2.638494 34 H 2.721004 1.089966 2.898343 4.204260 3.024623 35 H 2.159029 4.166123 3.517023 1.090422 2.733229 36 H 2.170126 4.240026 2.695093 1.092390 3.442963 37 H 2.162588 4.697373 4.012198 1.092042 2.723507 38 H 3.226432 2.446555 2.690522 3.761476 3.748620 39 H 3.728865 3.918107 2.132586 3.568125 4.905859 40 H 5.161323 5.044253 3.425975 5.658827 6.477099 41 H 5.600208 5.738213 3.423517 5.337444 6.997308 42 H 4.941262 2.861603 3.750813 6.231790 5.522232 43 H 4.949314 5.355856 7.154965 5.826326 3.494613 44 H 6.457983 4.455883 4.798666 7.242045 7.036865 45 H 6.334391 6.879537 8.581732 6.861453 4.839881 46 H 4.573012 5.191707 6.164966 4.615542 3.722034 47 H 8.290733 8.752509 10.406923 8.609133 6.866844 48 H 7.054403 7.519950 8.542390 6.965660 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629581 6.767130 0.000000 19 C 1.383788 2.789286 7.987235 0.000000 20 C 2.755617 1.391966 8.106092 2.427627 0.000000 21 C 3.398109 4.190195 6.857545 4.126823 4.810259 22 C 6.645741 7.245284 1.368252 8.000823 8.518340 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905296 7.744998 1.475048 9.253357 9.116286 25 C 4.530519 4.160763 7.376245 5.128558 4.793554 26 C 9.120733 9.105984 2.508359 10.482697 10.472971 27 C 8.091296 7.513281 2.483405 9.388919 8.886512 28 C 10.315651 10.099427 3.779040 11.669330 11.478157 29 C 9.414258 8.684329 3.762842 10.693708 10.045176 30 C 10.446895 9.911037 4.266838 11.764975 11.284596 31 C 11.800683 11.136594 5.705032 13.103469 12.499023 32 H 2.764786 3.838767 4.315547 3.982444 4.802744 33 H 4.122619 4.471437 3.646368 5.449180 5.723259 34 H 2.942621 4.212122 4.664316 4.231379 5.212358 35 H 4.562697 3.779980 4.065107 5.580971 4.942180 36 H 3.396585 2.952240 5.333824 4.171904 3.800957 37 H 4.583024 4.585398 4.292722 5.540193 5.537592 38 H 3.965331 2.860466 4.912203 5.016832 4.174285 39 H 3.354143 1.083668 6.547057 3.872909 2.149220 40 H 2.153703 3.871879 8.651149 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330077 4.696290 7.080675 3.993466 5.207728 43 H 7.560494 8.280088 2.212982 8.906804 9.541346 44 H 5.404997 4.680733 8.118799 5.875285 5.197066 45 H 9.245217 9.498290 2.735605 10.610021 10.839691 46 H 7.320697 6.546652 2.670844 8.573778 7.909273 47 H 11.252717 11.133505 4.656008 12.615133 12.510782 48 H 9.752974 8.767698 4.633069 10.977087 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.826657 0.000000 23 C 4.758955 8.821414 0.000000 24 C 7.918190 2.537393 9.766434 0.000000 25 C 2.090235 7.695717 5.221106 8.150163 0.000000 26 C 9.003311 3.025036 11.070238 1.401045 9.316705 27 C 8.078542 3.766073 9.710875 1.400617 7.961480 28 C 10.076447 4.406671 12.172459 2.421670 10.187047 29 C 9.256994 4.947782 10.945543 2.421381 8.959767 30 C 10.190503 5.204645 12.115777 2.791944 10.024368 31 C 11.451280 6.618713 13.392895 4.230154 11.141196 32 H 4.771646 4.231915 4.832350 5.696926 5.925476 33 H 3.247459 3.810826 6.103122 4.673942 3.887819 34 H 2.644018 4.430021 5.190935 5.952984 4.134143 35 H 6.319823 4.864806 5.706921 4.855065 6.508481 36 H 5.987936 5.799204 4.310934 6.371335 6.459726 37 H 6.876801 4.681367 5.933986 5.332542 7.535322 38 H 3.771937 5.618770 5.064296 5.613397 3.253631 39 H 4.686743 7.215983 3.373129 7.353774 4.248619 40 H 4.576619 8.516298 2.162657 9.981148 5.824614 41 H 5.648965 9.387094 2.140922 9.782594 5.311078 42 H 1.081176 6.848181 4.882677 8.255936 3.151149 43 H 7.545268 1.079838 9.791161 2.941993 8.480726 44 H 3.134362 8.546866 5.754873 8.764114 1.080414 45 H 9.151734 2.730052 11.315507 2.161486 9.687321 46 H 7.431142 4.028049 8.798806 2.145881 7.197789 47 H 10.952591 5.071801 13.167735 3.406368 11.125318 48 H 9.584031 5.889878 11.097360 3.406282 9.060826 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148992 8.075957 7.527909 8.390404 33 H 5.777811 4.945325 6.873879 6.188534 7.049684 34 H 6.985770 6.416467 8.216137 7.736825 8.546307 35 H 6.174888 4.652206 7.114090 5.834944 6.967792 36 H 7.647704 6.341401 8.703463 7.575823 8.671497 37 H 6.463145 5.534474 7.556050 6.774827 7.691236 38 H 6.953307 5.251472 7.813084 6.339501 7.545535 39 H 8.744643 6.943005 9.630151 8.022103 9.308774 40 H 11.152229 10.223568 12.387272 11.555182 12.571272 41 H 11.163657 9.422923 12.095404 10.502782 11.794648 42 H 9.271237 8.578375 10.424401 9.811844 10.669259 43 H 2.918957 4.303484 4.249725 5.302154 5.278855 44 H 9.937147 8.431350 10.706434 9.320241 10.423605 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374489 3.334606 0.000000 34 H 9.924463 2.566981 1.782948 0.000000 35 H 8.216369 3.061722 4.256652 4.694774 0.000000 36 H 9.955456 2.505355 4.743353 4.526534 1.777876 37 H 9.003836 2.489526 4.906074 4.832811 1.774883 38 H 8.724902 4.038434 2.560078 3.504352 3.444072 39 H 10.465620 4.291167 4.512847 4.671384 3.443204 40 H 13.936254 4.519372 6.127593 4.697637 6.468655 41 H 12.945136 5.776030 6.578455 6.220292 5.492467 42 H 11.976960 4.679793 3.639198 2.536350 6.705835 43 H 6.621322 5.168722 4.626636 5.191909 5.927362 44 H 11.451956 6.865457 4.777052 5.185850 7.122940 45 H 4.587883 6.828334 5.988018 6.993142 6.630788 46 H 4.602632 5.585733 4.437636 5.914245 3.810991 47 H 2.673018 8.952835 7.771404 9.058195 8.129098 48 H 2.673021 8.063409 6.671835 8.275713 6.063604 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797240 0.000000 39 H 3.077612 4.621771 2.399862 0.000000 40 H 4.995319 6.212462 5.991675 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503624 4.296628 42 H 6.210664 6.993540 4.582502 5.349895 4.205985 43 H 6.844188 5.659182 6.596737 8.270934 9.355810 44 H 7.145233 8.296226 3.771422 4.611085 6.599770 45 H 7.949032 6.662827 7.476500 9.249040 11.191672 46 H 5.522678 4.943164 4.327190 5.919792 9.460105 47 H 9.684755 8.462139 8.848610 10.690287 13.295981 48 H 7.829909 7.198216 6.429614 8.000175 11.895201 41 42 43 44 45 41 H 0.000000 42 H 6.132312 0.000000 43 H 10.429070 7.498138 0.000000 44 H 5.515674 4.167305 9.335145 0.000000 45 H 11.601655 9.297549 2.271421 10.387058 0.000000 46 H 8.400234 7.998450 4.771073 7.636373 4.294261 47 H 13.148893 11.253769 4.707470 11.655027 2.462724 48 H 10.447405 10.229833 6.321819 9.306395 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893471 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469228699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000607 -0.000003235 -0.000001651 2 9 0.000000309 -0.000002413 -0.000000528 3 9 0.000000035 0.000001269 -0.000000278 4 8 -0.000000272 0.000001451 0.000000677 5 7 0.000000082 -0.000001281 0.000002926 6 7 -0.000000103 -0.000000352 -0.000001384 7 7 -0.000000520 0.000000383 0.000003669 8 7 -0.000000357 -0.000001696 0.000004693 9 7 -0.000000234 0.000002756 0.000000105 10 6 -0.000000057 0.000000192 -0.000000204 11 6 0.000000321 -0.000000699 -0.000001651 12 6 -0.000000028 -0.000001467 0.000001200 13 6 0.000000192 0.000000286 0.000000360 14 6 0.000000087 0.000001172 -0.000002718 15 6 0.000000051 -0.000000871 -0.000001864 16 6 0.000000122 -0.000000842 -0.000000634 17 6 -0.000000291 0.000001911 0.000000119 18 6 0.000000540 -0.000001122 -0.000001111 19 6 0.000000089 -0.000000619 -0.000000442 20 6 -0.000000045 0.000002255 0.000000108 21 6 -0.000000301 -0.000001546 0.000003598 22 6 0.000000115 -0.000002575 -0.000001737 23 6 -0.000000327 0.000000881 -0.000000160 24 6 0.000000100 -0.000000338 -0.000001000 25 6 0.000000150 0.000000301 0.000004693 26 6 0.000000012 -0.000001137 -0.000001269 27 6 0.000000005 0.000001311 -0.000000364 28 6 0.000000283 -0.000000220 -0.000001228 29 6 -0.000000208 0.000002139 -0.000000294 30 6 -0.000000173 0.000001222 -0.000000255 31 6 -0.000000184 0.000002034 -0.000000122 32 1 0.000000244 -0.000001430 -0.000002121 33 1 0.000000052 -0.000001406 0.000001510 34 1 0.000000194 -0.000002534 0.000000841 35 1 -0.000000056 0.000001964 -0.000002394 36 1 0.000000010 0.000001465 -0.000002936 37 1 0.000000196 0.000000635 -0.000004033 38 1 -0.000000243 0.000001479 0.000001741 39 1 -0.000000334 0.000002888 0.000000403 40 1 0.000000177 -0.000001604 -0.000000762 41 1 -0.000000337 0.000003429 0.000000311 42 1 0.000000202 -0.000003213 0.000002961 43 1 0.000000457 -0.000003729 -0.000001608 44 1 -0.000000472 0.000001013 0.000005758 45 1 0.000000302 -0.000002395 -0.000001694 46 1 -0.000000226 0.000001927 -0.000000312 47 1 0.000000124 -0.000000965 -0.000001199 48 1 -0.000000290 0.000003325 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001588 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 0.000000062 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 16 104 DE= -2.18D-11 DEPred=-2.81D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00132 0.00266 0.00299 0.00476 0.00573 Eigenvalues --- 0.00906 0.01009 0.01269 0.01452 0.01511 Eigenvalues --- 0.01679 0.01860 0.01957 0.02080 0.02102 Eigenvalues --- 0.02146 0.02155 0.02183 0.02187 0.02199 Eigenvalues --- 0.02204 0.02209 0.02213 0.02237 0.02260 Eigenvalues --- 0.02273 0.02276 0.02283 0.02330 0.02496 Eigenvalues --- 0.02508 0.02698 0.02785 0.03042 0.04043 Eigenvalues --- 0.04418 0.04915 0.05206 0.05351 0.05634 Eigenvalues --- 0.05648 0.05736 0.05932 0.06639 0.07037 Eigenvalues --- 0.07710 0.08327 0.08388 0.09253 0.12569 Eigenvalues --- 0.14217 0.14545 0.15761 0.15954 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16014 Eigenvalues --- 0.16020 0.16079 0.16183 0.16287 0.17119 Eigenvalues --- 0.17747 0.19501 0.20495 0.21026 0.22029 Eigenvalues --- 0.22454 0.22746 0.23402 0.23937 0.24047 Eigenvalues --- 0.24356 0.24531 0.24910 0.24971 0.25033 Eigenvalues --- 0.25334 0.25687 0.25984 0.26873 0.27689 Eigenvalues --- 0.28186 0.29097 0.29582 0.30717 0.31598 Eigenvalues --- 0.32611 0.33040 0.33982 0.34180 0.34485 Eigenvalues --- 0.34563 0.34578 0.34692 0.34969 0.35207 Eigenvalues --- 0.35465 0.35478 0.35507 0.35557 0.35633 Eigenvalues --- 0.35690 0.35724 0.35925 0.36095 0.36304 Eigenvalues --- 0.37065 0.39852 0.40699 0.42380 0.42536 Eigenvalues --- 0.42866 0.43133 0.44568 0.46001 0.46408 Eigenvalues --- 0.46752 0.46845 0.47367 0.47578 0.47642 Eigenvalues --- 0.48069 0.48824 0.49838 0.50644 0.52527 Eigenvalues --- 0.53045 0.53182 0.54752 0.56878 0.60859 Eigenvalues --- 0.63972 0.65657 1.29408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.39683374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32215433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89467 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06744 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02887 -0.00000 0.00000 -0.00001 -0.00001 3.02885 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 0.00000 -0.00001 -0.00001 -1.02101 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D102 0.02234 -0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000019 0.000004 NO Predicted change in Energy=-1.366428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560157 2.612005 2 9 0 -3.552210 -0.911013 1.745668 3 9 0 -6.943075 -0.983042 -1.477798 4 8 0 -0.785010 0.298127 -1.230234 5 7 0 -2.192978 2.003648 0.779009 6 7 0 1.566530 -1.041452 0.239811 7 7 0 -1.985867 2.739946 -0.332049 8 7 0 -3.815947 3.469105 0.763748 9 7 0 8.688772 0.796600 -1.724853 10 6 0 -1.505400 -0.183544 -0.122291 11 6 0 -0.868997 -1.543429 0.285290 12 6 0 -1.379008 0.831678 1.039050 13 6 0 -2.976900 -0.398785 -0.489385 14 6 0 -0.780947 -2.493042 -0.912047 15 6 0 0.495678 -1.356664 0.897393 16 6 0 -3.934028 -0.757204 0.457714 17 6 0 -3.423580 -0.245665 -1.802504 18 6 0 2.664846 -0.936506 1.069397 19 6 0 -5.270649 -0.959314 0.161970 20 6 0 -4.756599 -0.439925 -2.153059 21 6 0 -3.293477 2.441134 1.410247 22 6 0 2.410089 -1.179622 2.391556 23 6 0 -5.655598 -0.793379 -1.159914 24 6 0 3.969121 -0.574430 0.483278 25 6 0 -2.982707 3.607685 -0.296114 26 6 0 5.153934 -0.668097 1.225147 27 6 0 4.027187 -0.127020 -0.842685 28 6 0 6.370080 -0.314349 0.662818 29 6 0 5.239202 0.227708 -1.415816 30 6 0 6.414212 0.136013 -0.662037 31 6 0 7.674192 0.501969 -1.251085 32 1 0 -1.523724 -1.975470 1.049597 33 1 0 -0.333114 1.138595 1.117528 34 1 0 -1.706382 0.406865 1.987936 35 1 0 -0.117205 -2.072679 -1.668197 36 1 0 -1.769033 -2.648670 -1.351116 37 1 0 -0.384588 -3.459323 -0.593054 38 1 0 -1.019290 1.235602 -1.346967 39 1 0 -2.698135 0.024327 -2.560904 40 1 0 -5.980150 -1.232940 0.932580 41 1 0 -5.100872 -0.322040 -3.173286 42 1 0 -3.660542 1.989040 2.321189 43 1 0 3.088552 -1.148538 3.231063 44 1 0 -3.105051 4.364401 -1.057498 45 1 0 5.132294 -1.031860 2.246742 46 1 0 3.108886 -0.059853 -1.414091 47 1 0 7.285562 -0.389911 1.238601 48 1 0 5.282069 0.576292 -2.441575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536159 4.239742 6.294795 0.000000 5 N 4.972954 3.358153 6.047885 2.988014 0.000000 6 N 2.561387 5.337239 8.681415 3.079812 4.867984 7 N 5.886533 4.483285 6.304545 2.865532 1.348880 8 N 7.040646 4.496572 5.884307 4.818469 2.186739 9 N 9.346851 12.837527 15.734764 9.499772 11.231151 10 C 3.803267 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119662 6.349562 2.386461 3.818172 12 C 3.568464 2.873863 6.370759 2.405651 1.450408 13 C 4.986786 2.364069 4.129026 2.416387 2.827550 14 C 3.954425 4.152851 6.369615 2.809250 5.007367 15 C 1.745487 4.159757 7.817683 2.984174 4.305181 16 C 5.219143 1.352135 3.584909 3.725480 3.279754 17 C 6.216647 3.612306 3.610541 2.754134 3.638405 18 C 2.535674 6.253782 9.939945 4.325983 5.685709 19 C 6.529121 2.337405 2.342309 4.862134 4.316473 20 C 7.368814 4.107621 2.351941 4.143652 4.597850 21 C 5.815156 3.378808 5.778005 4.225757 1.341996 22 C 1.715946 6.003194 10.123844 5.050719 5.824237 23 C 7.474333 3.588939 1.339634 4.991889 4.855154 24 C 3.982023 7.633960 11.094539 5.128278 6.686210 25 C 7.007690 4.991176 6.177027 4.081130 2.086264 26 C 4.701166 8.725073 12.399303 6.498734 7.830350 27 C 4.971839 8.047452 11.021923 4.846461 6.772008 28 C 6.076209 9.999021 13.500721 7.426580 8.872011 29 C 6.289648 9.411726 12.242451 6.027481 7.950378 30 C 6.757451 10.306448 13.428881 7.223429 8.924594 31 C 8.191465 11.705091 14.694255 8.461683 10.185154 32 H 2.791065 2.394231 6.061518 3.303417 4.044069 33 H 3.270017 3.867562 7.411386 2.534282 2.078944 34 H 3.209299 2.280916 6.431649 3.349234 2.061067 35 H 4.397429 4.980281 6.914915 2.501698 5.187879 36 H 4.821209 3.973568 5.437009 3.109104 5.134318 37 H 3.894846 4.690131 7.066009 3.832070 5.915816 38 H 5.159967 4.537404 6.326984 0.973331 2.547000 39 H 6.416327 4.488972 4.495267 2.346423 3.915088 40 H 6.945650 2.580628 2.607603 5.831930 4.984151 41 H 8.321794 5.190506 2.589462 4.773544 5.430037 42 H 5.669841 2.958592 5.834432 4.872420 2.128915 43 H 2.452485 6.809004 11.083063 6.082803 6.621435 44 H 7.964816 5.990633 6.595622 4.684764 3.126946 45 H 4.427669 8.699787 12.636815 6.990902 8.064004 46 H 4.900800 7.421507 10.094466 3.914637 6.097334 47 H 6.778662 10.862135 14.497748 8.467742 9.786882 48 H 7.115444 9.888861 12.361817 6.193074 8.263524 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613453 10.939122 13.027026 0.000000 10 C 3.209965 2.970124 4.411977 10.365810 0.000000 11 C 2.487135 4.469430 5.834290 10.043274 1.555770 12 C 3.581004 2.426865 3.601456 10.440334 1.547696 13 C 4.646235 3.295229 4.151496 11.791659 1.531796 14 C 2.990742 5.401147 6.896863 10.057732 2.546042 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080332 4.239020 12.903990 2.561977 17 C 5.450277 3.625345 4.532010 12.157360 2.550762 18 C 1.380407 6.091755 7.842418 6.862883 4.402048 19 C 6.838115 4.971757 4.699914 14.195378 3.854831 20 C 6.787461 4.593976 4.967203 13.508899 3.841880 21 C 6.092454 2.198801 1.321991 12.494304 3.526305 22 C 2.315317 6.488872 7.938762 7.763513 4.758430 23 C 7.360700 5.161072 5.025292 14.443272 4.321192 24 C 2.459640 6.863797 8.777022 5.388012 5.521764 25 C 6.526657 1.322102 1.355286 12.089951 4.072599 26 C 3.738950 8.063273 9.888787 4.831451 6.811542 27 C 2.839510 6.681097 8.776531 4.833390 5.579577 28 C 4.876649 8.952113 10.866456 3.508777 7.915598 29 C 4.223788 7.725769 9.861687 3.509797 6.879824 30 C 5.069494 8.800606 10.853502 2.596070 7.944412 31 C 6.473673 9.958408 12.036891 1.157859 9.274104 32 H 3.328334 4.935348 5.914338 10.939699 2.141181 33 H 3.021860 2.719777 4.205540 9.465226 2.158578 34 H 3.983154 3.302076 3.914871 11.045176 2.200463 35 H 2.745704 5.332780 7.092702 9.261814 2.808156 36 H 4.029911 5.488414 6.788938 11.017044 2.767013 37 H 3.216617 6.408053 7.849729 10.085619 3.494075 38 H 3.793323 2.056059 4.155111 9.725327 1.936519 39 H 5.212222 3.584649 4.916230 11.443646 2.722620 40 H 7.580829 5.773855 5.178949 15.045207 4.715652 41 H 7.524695 5.210724 5.614628 13.910557 4.717538 42 H 6.390485 3.226154 2.154151 13.049824 3.916038 43 H 3.357917 7.318866 8.665009 7.727039 5.768933 44 H 7.261538 2.101834 2.150317 12.339726 4.910937 45 H 4.091764 8.458421 10.125659 5.636078 7.098657 46 H 2.465318 5.913222 8.071545 5.653778 4.793295 47 H 5.842038 9.910717 11.762695 3.486957 8.898068 48 H 4.859234 7.871110 10.070569 3.488245 7.212916 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851143 4.491655 17 C 3.545274 3.662699 1.395439 3.581498 4.887161 18 C 3.670317 4.413632 5.877775 4.268772 2.216170 19 C 4.441952 4.372847 2.449437 4.864490 5.826600 20 C 4.719822 4.818159 2.436562 4.643405 6.142645 21 C 4.797955 2.528503 3.431321 6.004328 5.389247 22 C 3.914220 4.497984 6.158667 4.777194 2.434920 23 C 5.055961 5.075970 2.789397 5.168415 6.510607 24 C 4.938172 5.557742 7.015991 5.309534 3.584436 25 C 5.598194 3.472856 4.011134 6.515059 6.178057 26 C 6.158347 6.705467 8.314001 6.566645 4.720264 27 C 5.220265 5.804048 7.018256 5.359200 4.124495 28 C 7.352374 7.842404 9.418107 7.639639 5.970766 29 C 6.583371 7.084620 8.291869 6.625591 5.510189 30 C 7.534128 8.006992 9.407911 7.664512 6.299916 31 C 8.917969 9.344188 10.716217 8.976324 7.720203 32 H 1.095213 2.810895 2.639340 2.160473 2.117562 33 H 2.858854 1.092818 3.454752 4.184318 2.638498 34 H 2.721004 1.089966 2.898345 4.204259 3.024630 35 H 2.159029 4.166127 3.517012 1.090422 2.733232 36 H 2.170126 4.240027 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723504 38 H 3.226432 2.446554 2.690521 3.761482 3.748616 39 H 3.728864 3.918109 2.132587 3.568121 4.905854 40 H 5.161325 5.044253 3.425975 5.658818 6.477106 41 H 5.600206 5.738215 3.423518 5.337434 6.997303 42 H 4.941250 2.861602 3.750787 6.231769 5.522236 43 H 4.949314 5.355863 7.154968 5.826326 3.494614 44 H 6.457978 4.455881 4.798659 7.242040 7.036863 45 H 6.334389 6.879560 8.581736 6.861444 4.839880 46 H 4.573013 5.191716 6.164961 4.615545 3.722034 47 H 8.290732 8.752535 10.406927 8.609123 6.866844 48 H 7.054404 7.519967 8.542388 6.965660 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755616 1.391965 8.106088 2.427626 0.000000 21 C 3.398086 4.190177 6.857569 4.126797 4.810237 22 C 6.645751 7.245282 1.368252 8.000833 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744992 1.475048 9.253362 9.116280 25 C 4.530510 4.160755 7.376256 5.128547 4.793547 26 C 9.120742 9.105979 2.508358 10.482704 10.472966 27 C 8.091299 7.513272 2.483405 9.388919 8.886501 28 C 10.315659 10.099421 3.779040 11.669336 11.478150 29 C 9.414260 8.684319 3.762842 10.693708 10.045163 30 C 10.446901 9.911028 4.266837 11.764977 11.284586 31 C 11.800689 11.136586 5.705032 13.103472 12.499012 32 H 2.764790 3.838770 4.315548 3.982449 4.802747 33 H 4.122619 4.471436 3.646385 5.449180 5.723259 34 H 2.942625 4.212125 4.664332 4.231382 5.212362 35 H 4.562686 3.779964 4.065110 5.580956 4.942161 36 H 3.396573 2.952238 5.333824 4.171890 3.800949 37 H 4.583021 4.585394 4.292715 5.540189 5.537586 38 H 3.965330 2.860467 4.912201 5.016832 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149219 40 H 2.153704 3.871879 8.651159 1.082637 3.412786 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330044 4.696265 7.080702 3.993428 5.207697 43 H 7.560505 8.280087 2.212981 8.906816 9.541347 44 H 5.404989 4.680727 8.118806 5.875275 5.197059 45 H 9.245228 9.498287 2.735604 10.610031 10.839688 46 H 7.320696 6.546640 2.670843 8.573774 7.909260 47 H 11.252727 11.133500 4.656007 12.615141 12.510775 48 H 9.752975 8.767687 4.633069 10.977084 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826676 0.000000 23 C 4.758930 8.821419 0.000000 24 C 7.918221 2.537393 9.766433 0.000000 25 C 2.090236 7.695721 5.221097 8.150181 0.000000 26 C 9.003351 3.025038 11.070239 1.401044 9.316731 27 C 8.078567 3.766072 9.710870 1.400617 7.961493 28 C 10.076491 4.406672 12.172458 2.421669 10.187077 29 C 9.257024 4.947781 10.945536 2.421382 8.959786 30 C 10.190543 5.204644 12.115773 2.791943 10.024395 31 C 11.451323 6.618713 13.392891 4.230154 11.141227 32 H 4.771634 4.231916 4.832356 5.696926 5.925469 33 H 3.247467 3.810832 6.103122 4.673965 3.887819 34 H 2.644021 4.430032 5.190939 5.953005 4.134143 35 H 6.319812 4.864809 5.706904 4.855065 6.508475 36 H 5.987918 5.799204 4.310921 6.371333 6.459722 37 H 6.876790 4.681363 5.933981 5.332530 7.535316 38 H 3.771930 5.618763 5.064297 5.613399 3.253625 39 H 4.686729 7.215977 3.373129 7.353765 4.248613 40 H 4.576593 8.516312 2.162656 9.981157 5.824603 41 H 5.648945 9.387090 2.140922 9.782583 5.311072 42 H 1.081176 6.848206 4.882641 8.255970 3.151150 43 H 7.545291 1.079838 9.791168 2.941993 8.480732 44 H 3.134362 8.546867 5.754865 8.764129 1.080414 45 H 9.151777 2.730055 11.315510 2.161485 9.687349 46 H 7.431155 4.028046 8.798798 2.145880 7.197792 47 H 10.952641 5.071803 13.167736 3.406367 11.125352 48 H 9.584057 5.889877 11.097351 3.406282 9.060842 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791196 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455918 1.438211 32 H 6.806699 6.148993 8.075955 7.527909 8.390403 33 H 5.777838 4.945346 6.873908 6.188558 7.049711 34 H 6.985795 6.416484 8.216163 7.736844 8.546330 35 H 6.174885 4.652209 7.114086 5.834944 6.967789 36 H 7.647698 6.341403 8.703456 7.575823 8.671493 37 H 6.463128 5.534467 7.556032 6.774817 7.691221 38 H 6.953311 5.251473 7.813090 6.339504 7.545540 39 H 8.744634 6.942993 9.630141 8.022089 9.308762 40 H 11.152241 10.223572 12.387282 11.555185 12.571278 41 H 11.163647 9.422908 12.095391 10.502764 11.794632 42 H 9.271282 8.578402 10.424451 9.811877 10.669302 43 H 2.918960 4.303483 4.249727 5.302153 5.278855 44 H 9.937170 8.431360 10.706461 9.320256 10.423628 45 H 1.084642 3.403610 2.134421 3.874568 3.386479 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374519 3.334601 0.000000 34 H 9.924488 2.566976 1.782948 0.000000 35 H 8.216365 3.061722 4.256661 4.694777 0.000000 36 H 9.955452 2.505354 4.743358 4.526532 1.777876 37 H 9.003820 2.489528 4.906077 4.832810 1.774883 38 H 8.724909 4.038434 2.560075 3.504351 3.444077 39 H 10.465607 4.291171 4.512847 4.671388 3.443190 40 H 13.936260 4.519378 6.127594 4.697641 6.468641 41 H 12.945119 5.776033 6.578454 6.220296 5.492446 42 H 11.977007 4.679774 3.639208 2.536351 6.705818 43 H 6.621323 5.168723 4.626641 5.191920 5.927366 44 H 11.451984 6.865451 4.777050 5.185850 7.122933 45 H 4.587883 6.828332 5.988045 6.993168 6.630784 46 H 4.602633 5.585733 4.437650 5.914256 3.810998 47 H 2.673016 8.952833 7.771435 9.058223 8.129092 48 H 2.673021 8.063410 6.671857 8.275731 6.063606 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797244 0.000000 39 H 3.077618 4.621769 2.399865 0.000000 40 H 4.995304 6.212459 5.991675 4.955479 0.000000 41 H 4.453612 6.224426 4.735082 2.503622 4.296627 42 H 6.210635 6.993521 4.582494 5.349875 4.205946 43 H 6.844187 5.659178 6.596730 8.270928 9.355827 44 H 7.145231 8.296221 3.771416 4.611080 6.599760 45 H 7.949023 6.662807 7.476504 9.249033 11.191687 46 H 5.522684 4.943163 4.327187 5.919778 9.460104 47 H 9.684746 8.462118 8.848616 10.690278 13.295994 48 H 7.829912 7.198210 6.429617 8.000160 11.895201 41 42 43 44 45 41 H 0.000000 42 H 6.132284 0.000000 43 H 10.429068 7.498168 0.000000 44 H 5.515668 4.167306 9.335147 0.000000 45 H 11.601648 9.297598 2.271427 10.387083 0.000000 46 H 8.400217 7.998464 4.771070 7.636374 4.294261 47 H 13.148882 11.253825 4.707474 11.655058 2.462724 48 H 10.447385 10.229861 6.321817 9.306407 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469559764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000008 -0.000002948 -0.000001955 2 9 0.000000183 -0.000002470 -0.000000667 3 9 -0.000000325 0.000001200 -0.000000347 4 8 -0.000000016 0.000001317 0.000000385 5 7 -0.000000266 -0.000001205 0.000002851 6 7 0.000000220 0.000000009 -0.000001216 7 7 -0.000000159 0.000000244 0.000003694 8 7 0.000000384 -0.000000540 0.000004980 9 7 -0.000000241 0.000002708 0.000000096 10 6 0.000000118 -0.000000241 0.000000524 11 6 0.000000040 -0.000000332 -0.000001578 12 6 0.000000169 -0.000001356 0.000001423 13 6 -0.000000269 0.000000435 -0.000000481 14 6 0.000000058 0.000000959 -0.000002851 15 6 0.000000641 -0.000001289 -0.000001521 16 6 0.000000132 -0.000000881 0.000000048 17 6 -0.000000198 0.000001891 0.000000147 18 6 -0.000000273 -0.000001146 -0.000001844 19 6 -0.000000130 -0.000000642 -0.000000646 20 6 -0.000000404 0.000002231 0.000000158 21 6 0.000000218 -0.000002652 0.000003304 22 6 0.000000618 -0.000002956 -0.000001276 23 6 0.000000446 0.000001033 -0.000000149 24 6 0.000000043 -0.000000163 -0.000001061 25 6 -0.000000992 -0.000000018 0.000004479 26 6 0.000000305 -0.000001132 -0.000001153 27 6 -0.000000331 0.000001252 -0.000000513 28 6 -0.000000011 -0.000000416 -0.000000679 29 6 -0.000000276 0.000002058 -0.000000185 30 6 -0.000000002 0.000001225 -0.000000490 31 6 -0.000000048 0.000002248 -0.000000213 32 1 0.000000251 -0.000001401 -0.000002142 33 1 -0.000000032 -0.000001380 0.000001581 34 1 0.000000200 -0.000002627 0.000000751 35 1 0.000000004 0.000002020 -0.000002410 36 1 0.000000092 0.000001529 -0.000002847 37 1 0.000000186 0.000000721 -0.000004061 38 1 -0.000000236 0.000001670 0.000001687 39 1 -0.000000247 0.000002855 0.000000517 40 1 0.000000254 -0.000001627 -0.000000607 41 1 -0.000000305 0.000003454 0.000000314 42 1 0.000000017 -0.000003033 0.000002930 43 1 0.000000480 -0.000003657 -0.000001641 44 1 -0.000000459 0.000001081 0.000005777 45 1 0.000000340 -0.000002328 -0.000001821 46 1 -0.000000069 0.000001894 -0.000000302 47 1 0.000000237 -0.000000936 -0.000001126 48 1 -0.000000356 0.000003340 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005777 RMS 0.000001592 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 0.000000119 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 17 105 DE= 1.05D-11 DEPred=-1.37D-11 R=-7.65D-01 Trust test=-7.65D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00045 0.00271 0.00435 0.00571 0.00646 Eigenvalues --- 0.00896 0.01013 0.01284 0.01467 0.01513 Eigenvalues --- 0.01680 0.01861 0.01963 0.02089 0.02103 Eigenvalues --- 0.02146 0.02155 0.02172 0.02187 0.02199 Eigenvalues --- 0.02204 0.02211 0.02216 0.02237 0.02259 Eigenvalues --- 0.02273 0.02278 0.02283 0.02339 0.02485 Eigenvalues --- 0.02506 0.02698 0.02790 0.03077 0.04044 Eigenvalues --- 0.04853 0.05151 0.05217 0.05411 0.05644 Eigenvalues --- 0.05657 0.05739 0.06006 0.06689 0.07108 Eigenvalues --- 0.07820 0.08353 0.08391 0.09255 0.12572 Eigenvalues --- 0.14485 0.14619 0.15899 0.15946 0.15987 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16017 Eigenvalues --- 0.16020 0.16084 0.16224 0.16301 0.17137 Eigenvalues --- 0.17835 0.19673 0.20504 0.21062 0.22013 Eigenvalues --- 0.22456 0.22765 0.23440 0.24023 0.24035 Eigenvalues --- 0.24356 0.24641 0.24921 0.24985 0.25072 Eigenvalues --- 0.25350 0.25809 0.25991 0.26905 0.27703 Eigenvalues --- 0.28278 0.29139 0.29599 0.30829 0.31598 Eigenvalues --- 0.32786 0.33273 0.33970 0.34203 0.34491 Eigenvalues --- 0.34570 0.34581 0.34688 0.34987 0.35181 Eigenvalues --- 0.35450 0.35480 0.35516 0.35568 0.35637 Eigenvalues --- 0.35699 0.35756 0.35924 0.36088 0.36304 Eigenvalues --- 0.37086 0.39777 0.40709 0.42154 0.42591 Eigenvalues --- 0.42922 0.43150 0.44644 0.46001 0.46424 Eigenvalues --- 0.46759 0.46865 0.47380 0.47574 0.47645 Eigenvalues --- 0.48080 0.49156 0.49832 0.50474 0.52690 Eigenvalues --- 0.53136 0.53478 0.54773 0.56941 0.60742 Eigenvalues --- 0.63682 0.66149 1.29268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.19409423D-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: 0.27339 0.72661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53601 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89467 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -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 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.790061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560163 2.611999 2 9 0 -3.552206 -0.911018 1.745668 3 9 0 -6.943081 -0.983039 -1.477787 4 8 0 -0.785012 0.298119 -1.230243 5 7 0 -2.192971 2.003645 0.779003 6 7 0 1.566528 -1.041456 0.239807 7 7 0 -1.985868 2.739938 -0.332059 8 7 0 -3.815922 3.469122 0.763764 9 7 0 8.688769 0.796615 -1.724842 10 6 0 -1.505400 -0.183549 -0.122298 11 6 0 -0.868999 -1.543435 0.285283 12 6 0 -1.379004 0.831673 1.039042 13 6 0 -2.976902 -0.398788 -0.489387 14 6 0 -0.780947 -2.493046 -0.912057 15 6 0 0.495676 -1.356671 0.897388 16 6 0 -3.934027 -0.757206 0.457715 17 6 0 -3.423586 -0.245666 -1.802504 18 6 0 2.664843 -0.936509 1.069395 19 6 0 -5.270650 -0.959314 0.161976 20 6 0 -4.756607 -0.439924 -2.153054 21 6 0 -3.293455 2.441145 1.410256 22 6 0 2.410084 -1.179627 2.391554 23 6 0 -5.655602 -0.793377 -1.159907 24 6 0 3.969117 -0.574430 0.483279 25 6 0 -2.982698 3.607688 -0.296112 26 6 0 5.153928 -0.668083 1.225154 27 6 0 4.027187 -0.127031 -0.842688 28 6 0 6.370074 -0.314332 0.662828 29 6 0 5.239202 0.227700 -1.415816 30 6 0 6.414209 0.136020 -0.662030 31 6 0 7.674189 0.501980 -1.251076 32 1 0 -1.523726 -1.975477 1.049588 33 1 0 -0.333109 1.138588 1.117519 34 1 0 -1.706377 0.406861 1.987929 35 1 0 -0.117203 -2.072683 -1.668203 36 1 0 -1.769033 -2.648670 -1.351128 37 1 0 -0.384592 -3.459328 -0.593064 38 1 0 -1.019293 1.235594 -1.346977 39 1 0 -2.698143 0.024325 -2.560907 40 1 0 -5.980148 -1.232940 0.932588 41 1 0 -5.100883 -0.322037 -3.173281 42 1 0 -3.660513 1.989059 2.321205 43 1 0 3.088545 -1.148543 3.231062 44 1 0 -3.105045 4.364405 -1.057496 45 1 0 5.132285 -1.031837 2.246752 46 1 0 3.108889 -0.059875 -1.414099 47 1 0 7.285554 -0.389882 1.238616 48 1 0 5.282071 0.576275 -2.441577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536161 4.239742 6.294796 0.000000 5 N 4.972949 3.358157 6.047885 2.988015 0.000000 6 N 2.561387 5.337234 8.681416 3.079814 4.867978 7 N 5.886532 4.483285 6.304539 2.865530 1.348880 8 N 7.040637 4.496589 5.884336 4.818478 2.186739 9 N 9.346852 12.837520 15.734769 9.499772 11.231137 10 C 3.803264 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386461 3.818172 12 C 3.568460 2.873865 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827551 14 C 3.954425 4.152853 6.369620 2.809246 5.007367 15 C 1.745486 4.159752 7.817682 2.984176 4.305179 16 C 5.219135 1.352134 3.584909 3.725481 3.279755 17 C 6.216644 3.612307 3.610541 2.754135 3.638404 18 C 2.535675 6.253774 9.939944 4.325984 5.685701 19 C 6.529113 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597849 21 C 5.815145 3.378824 5.778027 4.225764 1.341996 22 C 1.715946 6.003184 10.123840 5.050721 5.824230 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633952 11.094540 5.128279 6.686199 25 C 7.007686 4.991183 6.177035 4.081136 2.086264 26 C 4.701166 8.725063 12.399303 6.498733 7.830333 27 C 4.971840 8.047448 11.021928 4.846465 6.772004 28 C 6.076208 9.999011 13.500722 7.426579 8.871993 29 C 6.289648 9.411722 12.242457 6.027484 7.950372 30 C 6.757452 10.306441 13.428885 7.223430 8.924582 31 C 8.191465 11.705084 14.694260 8.461683 10.185140 32 H 2.791064 2.394229 6.061515 3.303417 4.044072 33 H 3.270014 3.867563 7.411386 2.534283 2.078944 34 H 3.209293 2.280916 6.431646 3.349234 2.061067 35 H 4.397428 4.980284 6.914925 2.501696 5.187878 36 H 4.821209 3.973573 5.437016 3.109096 5.134317 37 H 3.894849 4.690131 7.066012 3.832068 5.915816 38 H 5.159969 4.537405 6.326983 0.973331 2.547000 39 H 6.416327 4.488972 4.495267 2.346423 3.915086 40 H 6.945639 2.580627 2.607603 5.831930 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430036 42 H 5.669828 2.958617 5.834463 4.872428 2.128915 43 H 2.452486 6.808993 11.083058 6.082805 6.621427 44 H 7.964813 5.990639 6.595628 4.684770 3.126946 45 H 4.427669 8.699774 12.636813 6.990901 8.063983 46 H 4.900801 7.421506 10.094473 3.914643 6.097338 47 H 6.778662 10.862123 14.497749 8.467741 9.786861 48 H 7.115444 9.888858 12.361824 6.193077 8.263521 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042061 2.254249 0.000000 9 N 7.613453 10.939114 13.027001 0.000000 10 C 3.209964 2.970122 4.411987 10.365808 0.000000 11 C 2.487135 4.469429 5.834298 10.043275 1.555769 12 C 3.580998 2.426866 3.601457 10.440323 1.547696 13 C 4.646236 3.295224 4.151514 11.791660 1.531796 14 C 2.990743 5.401143 6.896876 10.057735 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512204 4.080329 4.239040 12.903988 2.561977 17 C 5.450281 3.625337 4.532031 12.157366 2.550762 18 C 1.380407 6.091752 7.842405 6.862884 4.402046 19 C 6.838114 4.971753 4.699939 14.195378 3.854831 20 C 6.787464 4.593968 4.967229 13.508906 3.841881 21 C 6.092447 2.198801 1.321991 12.494280 3.526313 22 C 2.315317 6.488871 7.938748 7.763513 4.758428 23 C 7.360701 5.161066 5.025319 14.443276 4.321192 24 C 2.459640 6.863793 8.777006 5.388012 5.521762 25 C 6.526654 1.322102 1.355286 12.089936 4.072604 26 C 3.738951 8.063263 9.888759 4.831451 6.811538 27 C 2.839509 6.681099 8.776524 4.833391 5.579577 28 C 4.876650 8.952102 10.866427 3.508777 7.915594 29 C 4.223787 7.725769 9.861676 3.509797 6.879824 30 C 5.069494 8.800600 10.853481 2.596070 7.944410 31 C 6.473674 9.958401 12.036867 1.157859 9.274101 32 H 3.328335 4.935348 5.914349 10.939699 2.141181 33 H 3.021852 2.719782 4.205535 9.465212 2.158578 34 H 3.983147 3.302077 3.914870 11.045164 2.200462 35 H 2.745703 5.332776 7.092714 9.261816 2.808156 36 H 4.029911 5.488407 6.788955 11.017045 2.767011 37 H 3.216621 6.408050 7.849741 10.085627 3.494075 38 H 3.793325 2.056058 4.155118 9.725325 1.936519 39 H 5.212227 3.584641 4.916248 11.443654 2.722620 40 H 7.580827 5.773852 5.178974 15.045204 4.715652 41 H 7.524700 5.210715 5.614653 13.910567 4.717539 42 H 6.390477 3.226154 2.154151 13.049797 3.916049 43 H 3.357917 7.318864 8.664990 7.727039 5.768931 44 H 7.261537 2.101835 2.150317 12.339713 4.910941 45 H 4.091766 8.458408 10.125626 5.636078 7.098652 46 H 2.465316 5.913231 8.071550 5.653778 4.793298 47 H 5.842039 9.910703 11.762660 3.486958 8.898063 48 H 4.859232 7.871114 10.070564 3.488245 7.212916 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885019 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851146 4.491652 17 C 3.545275 3.662698 1.395439 3.581502 4.887163 18 C 3.670317 4.413624 5.877774 4.268773 2.216169 19 C 4.441952 4.372847 2.449436 4.864494 5.826597 20 C 4.719823 4.818158 2.436562 4.643410 6.142646 21 C 4.797962 2.528503 3.431337 6.004338 5.389245 22 C 3.914220 4.497977 6.158665 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168420 6.510606 24 C 4.938172 5.557733 7.015990 5.309535 3.584436 25 C 5.598198 3.472857 4.011140 6.515064 6.178057 26 C 6.158348 6.705453 8.313999 6.566651 4.720264 27 C 5.220264 5.804044 7.018258 5.359198 4.124494 28 C 7.352375 7.842389 9.418105 7.639645 5.970766 29 C 6.583371 7.084614 8.291871 6.625589 5.510189 30 C 7.534128 8.006981 9.407912 7.664514 6.299916 31 C 8.917969 9.344177 10.716217 8.976327 7.720203 32 H 1.095213 2.810897 2.639339 2.160474 2.117562 33 H 2.858853 1.092818 3.454753 4.184316 2.638495 34 H 2.721004 1.089966 2.898344 4.204259 3.024626 35 H 2.159029 4.166125 3.517017 1.090422 2.733231 36 H 2.170126 4.240026 2.695091 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761479 3.748618 39 H 3.728865 3.918108 2.132587 3.568123 4.905857 40 H 5.161323 5.044253 3.425975 5.658822 6.477102 41 H 5.600207 5.738214 3.423518 5.337440 6.997306 42 H 4.941259 2.861603 3.750808 6.231785 5.522234 43 H 4.949314 5.355856 7.154965 5.826327 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036865 45 H 6.334391 6.879543 8.581733 6.861452 4.839881 46 H 4.573012 5.191718 6.164966 4.615538 3.722033 47 H 8.290733 8.752518 10.406924 8.609131 6.866845 48 H 7.054403 7.519964 8.542391 6.965656 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398105 4.190193 6.857554 4.126818 4.810255 22 C 6.645744 7.245282 1.368252 8.000827 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905299 7.744995 1.475048 9.253360 9.116283 25 C 4.530517 4.160762 7.376250 5.128555 4.793554 26 C 9.120737 9.105982 2.508358 10.482699 10.472968 27 C 8.091298 7.513278 2.483405 9.388920 8.886507 28 C 10.315654 10.099424 3.779040 11.669332 11.478154 29 C 9.414260 8.684325 3.762842 10.693709 10.045171 30 C 10.446898 9.911034 4.266838 11.764977 11.284592 31 C 11.800687 11.136591 5.705032 13.103471 12.499018 32 H 2.764787 3.838768 4.315548 3.982446 4.802745 33 H 4.122619 4.471436 3.646376 5.449180 5.723259 34 H 2.942623 4.212123 4.664323 4.231380 5.212360 35 H 4.562692 3.779973 4.065109 5.580964 4.942171 36 H 3.396579 2.952239 5.333824 4.171897 3.800953 37 H 4.583022 4.585396 4.292719 5.540191 5.537589 38 H 3.965330 2.860466 4.912203 5.016831 4.174284 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330071 4.696286 7.080685 3.993459 5.207723 43 H 7.560497 8.280086 2.212982 8.906808 9.541345 44 H 5.404995 4.680732 8.118802 5.875282 5.197065 45 H 9.245220 9.498288 2.735605 10.610024 10.839689 46 H 7.320698 6.546648 2.670843 8.573778 7.909268 47 H 11.252721 11.133503 4.656008 12.615136 12.510778 48 H 9.752976 8.767695 4.633069 10.977087 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758951 8.821415 0.000000 24 C 7.918203 2.537393 9.766434 0.000000 25 C 2.090236 7.695715 5.221105 8.150172 0.000000 26 C 9.003325 3.025037 11.070238 1.401045 9.316714 27 C 8.078558 3.766073 9.710873 1.400616 7.961493 28 C 10.076463 4.406672 12.172459 2.421670 10.187059 29 C 9.257012 4.947782 10.945540 2.421382 8.959783 30 C 10.190522 5.204645 12.115776 2.791943 10.024383 31 C 11.451300 6.618713 13.392894 4.230154 11.141213 32 H 4.771643 4.231916 4.832352 5.696926 5.925474 33 H 3.247461 3.810825 6.103122 4.673953 3.887819 34 H 2.644020 4.430023 5.190937 5.952994 4.134143 35 H 6.319821 4.864808 5.706913 4.855065 6.508480 36 H 5.987932 5.799205 4.310928 6.371334 6.459726 37 H 6.876799 4.681367 5.933983 5.332536 7.535321 38 H 3.771936 5.618766 5.064295 5.613400 3.253630 39 H 4.686742 7.215979 3.373129 7.353770 4.248618 40 H 4.576614 8.516303 2.162656 9.981152 5.824611 41 H 5.648963 9.387091 2.140922 9.782589 5.311078 42 H 1.081176 6.848187 4.882671 8.255949 3.151150 43 H 7.545272 1.079838 9.791163 2.941993 8.480724 44 H 3.134362 8.546864 5.754871 8.764123 1.080414 45 H 9.151745 2.730053 11.315508 2.161486 9.687328 46 H 7.431157 4.028048 8.798803 2.145881 7.197802 47 H 10.952607 5.071801 13.167735 3.406368 11.125329 48 H 9.584050 5.889878 11.097357 3.406282 9.060844 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148992 8.075957 7.527908 8.390404 33 H 5.777821 4.945340 6.873891 6.188550 7.049698 34 H 6.985780 6.416478 8.216147 7.736837 8.546319 35 H 6.174888 4.652205 7.114090 5.834941 6.967790 36 H 7.647702 6.341400 8.703461 7.575821 8.671494 37 H 6.463140 5.534466 7.556043 6.774818 7.691228 38 H 6.953308 5.251477 7.813087 6.339507 7.545540 39 H 8.744639 6.943001 9.630147 8.022098 9.308769 40 H 11.152233 10.223571 12.387276 11.555184 12.571275 41 H 11.163652 9.422917 12.095398 10.502774 11.794641 42 H 9.271251 8.578391 10.424419 9.811862 10.669277 43 H 2.918958 4.303484 4.249726 5.302154 5.278855 44 H 9.937155 8.431362 10.706445 9.320256 10.423619 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374505 3.334604 0.000000 34 H 9.924476 2.566978 1.782948 0.000000 35 H 8.216367 3.061722 4.256656 4.694775 0.000000 36 H 9.955454 2.505354 4.743355 4.526533 1.777876 37 H 9.003827 2.489527 4.906075 4.832810 1.774883 38 H 8.724908 4.038434 2.560078 3.504352 3.444074 39 H 10.465615 4.291169 4.512847 4.671386 3.443198 40 H 13.936257 4.519374 6.127593 4.697639 6.468648 41 H 12.945129 5.776031 6.578455 6.220294 5.492457 42 H 11.976981 4.679787 3.639200 2.536350 6.705831 43 H 6.621323 5.168723 4.626634 5.191911 5.927365 44 H 11.451973 6.865455 4.777051 5.185850 7.122938 45 H 4.587883 6.828334 5.988025 6.993150 6.630789 46 H 4.602633 5.585732 4.437651 5.914256 3.810988 47 H 2.673017 8.952835 7.771415 9.058205 8.129097 48 H 2.673021 8.063408 6.671852 8.275726 6.063601 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797242 0.000000 39 H 3.077615 4.621771 2.399862 0.000000 40 H 4.995311 6.212460 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296627 42 H 6.210656 6.993535 4.582500 5.349892 4.205977 43 H 6.844188 5.659183 6.596732 8.270930 9.355816 44 H 7.145234 8.296225 3.771421 4.611085 6.599767 45 H 7.949031 6.662823 7.476499 9.249037 11.191678 46 H 5.522676 4.943156 4.327196 5.919787 9.460106 47 H 9.684753 8.462133 8.848612 10.690283 13.295986 48 H 7.829906 7.198206 6.429622 8.000170 11.895202 41 42 43 44 45 41 H 0.000000 42 H 6.132308 0.000000 43 H 10.429068 7.498144 0.000000 44 H 5.515673 4.167306 9.335142 0.000000 45 H 11.601652 9.297562 2.271422 10.387064 0.000000 46 H 8.400227 7.998464 4.771072 7.636386 4.294261 47 H 13.148888 11.253787 4.707471 11.655038 2.462724 48 H 10.447397 10.229852 6.321819 9.306413 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468140184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3460 2660. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003069 -0.000001868 2 9 0.000000225 -0.000002416 -0.000000610 3 9 -0.000000166 0.000001224 -0.000000329 4 8 -0.000000153 0.000001407 0.000000536 5 7 -0.000000030 -0.000001146 0.000002846 6 7 0.000000208 -0.000000143 -0.000001453 7 7 -0.000000191 0.000000329 0.000003727 8 7 -0.000000164 -0.000001177 0.000004753 9 7 -0.000000224 0.000002733 0.000000087 10 6 -0.000000062 -0.000000037 0.000000118 11 6 0.000000095 -0.000000455 -0.000001680 12 6 0.000000037 -0.000001387 0.000001295 13 6 -0.000000111 0.000000339 -0.000000076 14 6 0.000000069 0.000001048 -0.000002805 15 6 0.000000127 -0.000001152 -0.000001501 16 6 0.000000153 -0.000000855 -0.000000392 17 6 -0.000000104 0.000001909 0.000000294 18 6 0.000000177 -0.000001147 -0.000001222 19 6 0.000000093 -0.000000629 -0.000000448 20 6 -0.000000245 0.000002241 0.000000071 21 6 -0.000000041 -0.000002095 0.000003393 22 6 0.000000363 -0.000002773 -0.000001547 23 6 -0.000000011 0.000000949 -0.000000128 24 6 0.000000049 -0.000000260 -0.000001052 25 6 -0.000000404 0.000000066 0.000004749 26 6 0.000000208 -0.000001137 -0.000001221 27 6 -0.000000113 0.000001317 -0.000000484 28 6 0.000000135 -0.000000327 -0.000001001 29 6 -0.000000163 0.000002102 -0.000000196 30 6 -0.000000079 0.000001248 -0.000000419 31 6 -0.000000242 0.000002093 -0.000000106 32 1 0.000000291 -0.000001416 -0.000002131 33 1 0.000000028 -0.000001386 0.000001548 34 1 0.000000197 -0.000002571 0.000000801 35 1 -0.000000025 0.000001996 -0.000002403 36 1 0.000000068 0.000001500 -0.000002881 37 1 0.000000197 0.000000670 -0.000004041 38 1 -0.000000222 0.000001544 0.000001724 39 1 -0.000000297 0.000002874 0.000000446 40 1 0.000000200 -0.000001617 -0.000000696 41 1 -0.000000339 0.000003443 0.000000278 42 1 0.000000086 -0.000003121 0.000002942 43 1 0.000000418 -0.000003695 -0.000001682 44 1 -0.000000459 0.000001036 0.000005769 45 1 0.000000325 -0.000002358 -0.000001740 46 1 -0.000000156 0.000001930 -0.000000315 47 1 0.000000160 -0.000000965 -0.000001167 48 1 -0.000000334 0.000003337 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001583 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 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 16 106 DE= -4.55D-13 DEPred=-2.79D-11 R= 1.63D-02 Trust test= 1.63D-02 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00122 0.00260 0.00314 0.00470 0.00568 Eigenvalues --- 0.00924 0.01011 0.01277 0.01443 0.01510 Eigenvalues --- 0.01682 0.01861 0.01954 0.02094 0.02105 Eigenvalues --- 0.02146 0.02155 0.02176 0.02187 0.02199 Eigenvalues --- 0.02205 0.02210 0.02217 0.02237 0.02255 Eigenvalues --- 0.02273 0.02278 0.02283 0.02331 0.02496 Eigenvalues --- 0.02508 0.02712 0.02795 0.03045 0.04049 Eigenvalues --- 0.04879 0.04993 0.05211 0.05371 0.05641 Eigenvalues --- 0.05649 0.05739 0.06033 0.06727 0.06965 Eigenvalues --- 0.07807 0.08363 0.08378 0.09291 0.12575 Eigenvalues --- 0.14375 0.14688 0.15722 0.15935 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16074 0.16220 0.16261 0.17124 Eigenvalues --- 0.17795 0.19640 0.20475 0.21544 0.22029 Eigenvalues --- 0.22475 0.22777 0.23395 0.23940 0.24050 Eigenvalues --- 0.24363 0.24524 0.24907 0.24922 0.25013 Eigenvalues --- 0.25310 0.25694 0.25987 0.26923 0.27717 Eigenvalues --- 0.27923 0.29108 0.29585 0.30353 0.31583 Eigenvalues --- 0.32381 0.33301 0.33924 0.34200 0.34436 Eigenvalues --- 0.34549 0.34574 0.34602 0.34973 0.35224 Eigenvalues --- 0.35358 0.35475 0.35512 0.35557 0.35623 Eigenvalues --- 0.35694 0.35728 0.35933 0.36063 0.36248 Eigenvalues --- 0.36913 0.39882 0.40631 0.42339 0.42527 Eigenvalues --- 0.43106 0.43313 0.44509 0.45830 0.46328 Eigenvalues --- 0.46729 0.46860 0.47371 0.47497 0.47650 Eigenvalues --- 0.48081 0.48117 0.49745 0.50546 0.52722 Eigenvalues --- 0.53102 0.53385 0.54726 0.56899 0.60920 Eigenvalues --- 0.62896 0.65899 1.29174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.44399248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89866 0.10134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 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-0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 -0.00000 0.00000 0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.698727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560158 2.612002 2 9 0 -3.552209 -0.911023 1.745666 3 9 0 -6.943077 -0.983042 -1.477796 4 8 0 -0.785010 0.298126 -1.230236 5 7 0 -2.192977 2.003646 0.779008 6 7 0 1.566529 -1.041453 0.239809 7 7 0 -1.985868 2.739943 -0.332050 8 7 0 -3.815935 3.469116 0.763761 9 7 0 8.688771 0.796602 -1.724852 10 6 0 -1.505400 -0.183546 -0.122293 11 6 0 -0.868997 -1.543431 0.285286 12 6 0 -1.379008 0.831675 1.039049 13 6 0 -2.976901 -0.398786 -0.489386 14 6 0 -0.780946 -2.493042 -0.912053 15 6 0 0.495678 -1.356666 0.897391 16 6 0 -3.934028 -0.757208 0.457713 17 6 0 -3.423582 -0.245661 -1.802504 18 6 0 2.664845 -0.936507 1.069395 19 6 0 -5.270649 -0.959318 0.161970 20 6 0 -4.756603 -0.439921 -2.153058 21 6 0 -3.293469 2.441139 1.410254 22 6 0 2.410087 -1.179623 2.391555 23 6 0 -5.655599 -0.793378 -1.159914 24 6 0 3.969119 -0.574430 0.483278 25 6 0 -2.982703 3.607689 -0.296108 26 6 0 5.153930 -0.668080 1.225153 27 6 0 4.027189 -0.127037 -0.842691 28 6 0 6.370077 -0.314332 0.662825 29 6 0 5.239204 0.227691 -1.415821 30 6 0 6.414211 0.136013 -0.662036 31 6 0 7.674191 0.501970 -1.251083 32 1 0 -1.523724 -1.975474 1.049592 33 1 0 -0.333114 1.138591 1.117529 34 1 0 -1.706384 0.406861 1.987934 35 1 0 -0.117203 -2.072677 -1.668200 36 1 0 -1.769032 -2.648667 -1.351124 37 1 0 -0.384589 -3.459323 -0.593061 38 1 0 -1.019291 1.235601 -1.346968 39 1 0 -2.698138 0.024333 -2.560904 40 1 0 -5.980149 -1.232948 0.932579 41 1 0 -5.100876 -0.322032 -3.173285 42 1 0 -3.660531 1.989048 2.321199 43 1 0 3.088549 -1.148540 3.231062 44 1 0 -3.105047 4.364407 -1.057490 45 1 0 5.132288 -1.031829 2.246753 46 1 0 3.108890 -0.059884 -1.414102 47 1 0 7.285556 -0.389879 1.238613 48 1 0 5.282073 0.576261 -2.441584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536158 4.239743 6.294796 0.000000 5 N 4.972950 3.358159 6.047885 2.988015 0.000000 6 N 2.561387 5.337237 8.681415 3.079812 4.867982 7 N 5.886530 4.483289 6.304543 2.865531 1.348880 8 N 7.040640 4.496588 5.884327 4.818475 2.186739 9 N 9.346852 12.837526 15.734765 9.499772 11.231150 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818172 12 C 3.568460 2.873865 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954426 4.152849 6.369617 2.809247 5.007366 15 C 1.745486 4.159754 7.817683 2.984174 4.305180 16 C 5.219139 1.352134 3.584909 3.725481 3.279756 17 C 6.216645 3.612307 3.610541 2.754135 3.638403 18 C 2.535674 6.253779 9.939945 4.325982 5.685706 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368813 4.107621 2.351941 4.143653 4.597848 21 C 5.815150 3.378822 5.778017 4.225761 1.341996 22 C 1.715946 6.003190 10.123843 5.050719 5.824235 23 C 7.474330 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633957 11.094539 5.128278 6.686207 25 C 7.007686 4.991185 6.177034 4.081134 2.086264 26 C 4.701166 8.725068 12.399303 6.498731 7.830340 27 C 4.971840 8.047453 11.021925 4.846464 6.772015 28 C 6.076209 9.999017 13.500721 7.426577 8.872002 29 C 6.289648 9.411727 12.242454 6.027484 7.950384 30 C 6.757452 10.306447 13.428883 7.223429 8.924593 31 C 8.191466 11.705089 14.694256 8.461683 10.185152 32 H 2.791065 2.394228 6.061517 3.303417 4.044071 33 H 3.270012 3.867563 7.411386 2.534284 2.078944 34 H 3.209296 2.280916 6.431646 3.349234 2.061067 35 H 4.397428 4.980280 6.914919 2.501697 5.187878 36 H 4.821210 3.973567 5.437011 3.109099 5.134316 37 H 3.894849 4.690127 7.066009 3.832069 5.915816 38 H 5.159966 4.537406 6.326984 0.973331 2.547000 39 H 6.416327 4.488972 4.495267 2.346423 3.915084 40 H 6.945645 2.580627 2.607603 5.831931 4.984154 41 H 8.321794 5.190506 2.589462 4.773545 5.430034 42 H 5.669835 2.958611 5.834448 4.872425 2.128915 43 H 2.452485 6.809000 11.083062 6.082802 6.621432 44 H 7.964812 5.990643 6.595630 4.684769 3.126946 45 H 4.427669 8.699780 12.636814 6.990898 8.063988 46 H 4.900801 7.421510 10.094469 3.914644 6.097351 47 H 6.778662 10.862129 14.497748 8.467739 9.786868 48 H 7.115444 9.888863 12.361820 6.193079 8.263536 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042065 2.254249 0.000000 9 N 7.613453 10.939122 13.027018 0.000000 10 C 3.209965 2.970124 4.411984 10.365810 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581003 2.426866 3.601457 10.440333 1.547696 13 C 4.646236 3.295228 4.151509 11.791660 1.531796 14 C 2.990742 5.401146 6.896871 10.057730 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512205 4.080333 4.239036 12.903990 2.561977 17 C 5.450279 3.625340 4.532022 12.157362 2.550762 18 C 1.380407 6.091754 7.842412 6.862884 4.402047 19 C 6.838115 4.971758 4.699934 14.195378 3.854831 20 C 6.787463 4.593972 4.967219 13.508902 3.841881 21 C 6.092452 2.198801 1.321991 12.494297 3.526310 22 C 2.315317 6.488871 7.938756 7.763514 4.758429 23 C 7.360700 5.161070 5.025311 14.443273 4.321192 24 C 2.459639 6.863797 8.777015 5.388013 5.521764 25 C 6.526656 1.322102 1.355286 12.089947 4.072603 26 C 3.738951 8.063264 9.888769 4.831451 6.811540 27 C 2.839509 6.681107 8.776537 4.833391 5.579580 28 C 4.876650 8.952105 10.866439 3.508777 7.915596 29 C 4.223787 7.725777 9.861691 3.509797 6.879827 30 C 5.069494 8.800607 10.853495 2.596070 7.944413 31 C 6.473673 9.958408 12.036883 1.157859 9.274104 32 H 3.328335 4.935349 5.914346 10.939698 2.141181 33 H 3.021859 2.719780 4.205537 9.465226 2.158579 34 H 3.983154 3.302077 3.914871 11.045177 2.200462 35 H 2.745702 5.332778 7.092709 9.261811 2.808156 36 H 4.029910 5.488410 6.788948 11.017041 2.767011 37 H 3.216619 6.408052 7.849737 10.085620 3.494075 38 H 3.793323 2.056059 4.155116 9.725327 1.936520 39 H 5.212225 3.584643 4.916238 11.443648 2.722620 40 H 7.580828 5.773857 5.178970 15.045206 4.715652 41 H 7.524698 5.210718 5.614642 13.910560 4.717539 42 H 6.390484 3.226154 2.154151 13.049817 3.916044 43 H 3.357917 7.318865 8.665000 7.727040 5.768932 44 H 7.261538 2.101835 2.150317 12.339722 4.910941 45 H 4.091766 8.458406 10.125634 5.636078 7.098653 46 H 2.465315 5.913242 8.071563 5.653778 4.793302 47 H 5.842039 9.910705 11.762671 3.486958 8.898065 48 H 4.859232 7.871126 10.070580 3.488245 7.212920 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413630 5.877775 4.268772 2.216169 19 C 4.441951 4.372847 2.449436 4.864490 5.826599 20 C 4.719823 4.818158 2.436562 4.643408 6.142646 21 C 4.797959 2.528503 3.431330 6.004333 5.389247 22 C 3.914220 4.497981 6.158666 4.777194 2.434920 23 C 5.055961 5.075969 2.789396 5.168417 6.510607 24 C 4.938172 5.557741 7.015991 5.309533 3.584436 25 C 5.598197 3.472857 4.011139 6.515062 6.178058 26 C 6.158348 6.705460 8.313999 6.566650 4.720265 27 C 5.220263 5.804054 7.018259 5.359193 4.124493 28 C 7.352375 7.842397 9.418106 7.639643 5.970766 29 C 6.583370 7.084625 8.291872 6.625585 5.510188 30 C 7.534128 8.006991 9.407912 7.664511 6.299916 31 C 8.917969 9.344187 10.716217 8.976323 7.720203 32 H 1.095212 2.810896 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721004 1.089966 2.898344 4.204259 3.024630 35 H 2.159029 4.166126 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690522 3.761480 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905856 40 H 5.161323 5.044253 3.425975 5.658817 6.477103 41 H 5.600208 5.738213 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750798 6.231778 5.522237 43 H 4.949314 5.355861 7.154967 5.826327 3.494613 44 H 6.457981 4.455882 4.798664 7.242044 7.036864 45 H 6.334392 6.879548 8.581734 6.861453 4.839882 46 H 4.573011 5.191730 6.164967 4.615532 3.722032 47 H 8.290733 8.752525 10.406925 8.609129 6.866845 48 H 7.054402 7.519976 8.542391 6.965650 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398099 4.190184 6.857563 4.126810 4.810245 22 C 6.645748 7.245282 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744994 1.475048 9.253361 9.116281 25 C 4.530518 4.160759 7.376253 5.128556 4.793551 26 C 9.120739 9.105980 2.508358 10.482702 10.472967 27 C 8.091300 7.513275 2.483405 9.388920 8.886504 28 C 10.315657 10.099422 3.779040 11.669334 11.478151 29 C 9.414262 8.684322 3.762842 10.693709 10.045166 30 C 10.446900 9.911031 4.266838 11.764978 11.284588 31 C 11.800689 11.136588 5.705032 13.103472 12.499014 32 H 2.764788 3.838771 4.315548 3.982448 4.802748 33 H 4.122619 4.471436 3.646382 5.449181 5.723259 34 H 2.942623 4.212122 4.664332 4.231380 5.212359 35 H 4.562687 3.779969 4.065108 5.580958 4.942166 36 H 3.396573 2.952239 5.333823 4.171890 3.800952 37 H 4.583019 4.585396 4.292716 5.540187 5.537588 38 H 3.965331 2.860466 4.912201 5.016833 4.174285 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330060 4.696274 7.080696 3.993446 5.207709 43 H 7.560502 8.280087 2.212982 8.906813 9.541347 44 H 5.404997 4.680731 8.118804 5.875284 5.197064 45 H 9.245224 9.498287 2.735605 10.610027 10.839689 46 H 7.320700 6.546645 2.670843 8.573778 7.909264 47 H 11.252724 11.133500 4.656008 12.615138 12.510776 48 H 9.752977 8.767691 4.633069 10.977087 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758942 8.821418 0.000000 24 C 7.918215 2.537393 9.766433 0.000000 25 C 2.090236 7.695718 5.221104 8.150178 0.000000 26 C 9.003336 3.025037 11.070238 1.401045 9.316718 27 C 8.078572 3.766073 9.710872 1.400617 7.961502 28 C 10.076477 4.406672 12.172458 2.421670 10.187065 29 C 9.257027 4.947782 10.945538 2.421382 8.959793 30 C 10.190537 5.204645 12.115774 2.791943 10.024392 31 C 11.451317 6.618713 13.392892 4.230154 11.141223 32 H 4.771639 4.231916 4.832355 5.696926 5.925473 33 H 3.247463 3.810828 6.103122 4.673963 3.887819 34 H 2.644020 4.430031 5.190936 5.953004 4.134143 35 H 6.319817 4.864808 5.706907 4.855063 6.508478 36 H 5.987924 5.799204 4.310923 6.371332 6.459725 37 H 6.876795 4.681365 5.933981 5.332532 7.535320 38 H 3.771934 5.618763 5.064296 5.613399 3.253629 39 H 4.686733 7.215977 3.373129 7.353767 4.248614 40 H 4.576608 8.516308 2.162656 9.981155 5.824613 41 H 5.648952 9.387091 2.140922 9.782585 5.311074 42 H 1.081176 6.848199 4.882656 8.255964 3.151150 43 H 7.545283 1.079838 9.791166 2.941993 8.480728 44 H 3.134362 8.546865 5.754873 8.764126 1.080414 45 H 9.151755 2.730053 11.315509 2.161486 9.687329 46 H 7.431171 4.028048 8.798801 2.145881 7.197813 47 H 10.952620 5.071801 13.167735 3.406368 11.125334 48 H 9.584067 5.889879 11.097353 3.406282 9.060858 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806701 6.148991 8.075957 7.527907 8.390403 33 H 5.777828 4.945354 6.873901 6.188565 7.049710 34 H 6.985789 6.416490 8.216158 7.736850 8.546331 35 H 6.174887 4.652200 7.114088 5.834936 6.967787 36 H 7.647701 6.341396 8.703459 7.575816 8.671491 37 H 6.463138 5.534459 7.556040 6.774811 7.691222 38 H 6.953306 5.251479 7.813086 6.339509 7.545540 39 H 8.744635 6.942996 9.630143 8.022093 9.308764 40 H 11.152237 10.223572 12.387279 11.555186 12.571277 41 H 11.163649 9.422912 12.095394 10.502768 11.794635 42 H 9.271266 8.578407 10.424436 9.811880 10.669295 43 H 2.918958 4.303485 4.249726 5.302155 5.278856 44 H 9.937157 8.431370 10.706449 9.320265 10.423626 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374518 3.334602 0.000000 34 H 9.924488 2.566976 1.782948 0.000000 35 H 8.216363 3.061722 4.256660 4.694776 0.000000 36 H 9.955450 2.505354 4.743357 4.526531 1.777876 37 H 9.003821 2.489527 4.906077 4.832810 1.774883 38 H 8.724909 4.038434 2.560078 3.504352 3.444075 39 H 10.465610 4.291172 4.512847 4.671385 3.443196 40 H 13.936259 4.519376 6.127593 4.697639 6.468642 41 H 12.945122 5.776034 6.578454 6.220293 5.492453 42 H 11.977000 4.679782 3.639203 2.536350 6.705825 43 H 6.621324 5.168723 4.626637 5.191919 5.927364 44 H 11.451981 6.865455 4.777051 5.185850 7.122937 45 H 4.587883 6.828335 5.988029 6.993157 6.630790 46 H 4.602633 5.585731 4.437668 5.914268 3.810982 47 H 2.673017 8.952835 7.771423 9.058215 8.129097 48 H 2.673021 8.063407 6.671869 8.275739 6.063594 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797242 0.000000 39 H 3.077618 4.621772 2.399862 0.000000 40 H 4.995304 6.212456 5.991676 4.955479 0.000000 41 H 4.453615 6.224429 4.735081 2.503623 4.296627 42 H 6.210645 6.993529 4.582498 5.349882 4.205965 43 H 6.844188 5.659181 6.596729 8.270928 9.355823 44 H 7.145234 8.296225 3.771420 4.611082 6.599771 45 H 7.949032 6.662823 7.476496 9.249034 11.191682 46 H 5.522671 4.943147 4.327201 5.919783 9.460107 47 H 9.684752 8.462130 8.848610 10.690278 13.295990 48 H 7.829901 7.198197 6.429626 8.000164 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132294 0.000000 43 H 10.429068 7.498159 0.000000 44 H 5.515672 4.167306 9.335143 0.000000 45 H 11.601650 9.297576 2.271421 10.387063 0.000000 46 H 8.400221 7.998479 4.771073 7.636396 4.294261 47 H 13.148884 11.253804 4.707471 11.655040 2.462724 48 H 10.447389 10.229870 6.321820 9.306425 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466900942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 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 0.000000508 -0.000003091 -0.000001848 2 9 0.000000235 -0.000002391 -0.000000602 3 9 -0.000000174 0.000001241 -0.000000324 4 8 -0.000000205 0.000001445 0.000000551 5 7 -0.000000061 -0.000001155 0.000002815 6 7 0.000000208 -0.000000178 -0.000001522 7 7 -0.000000355 0.000000068 0.000003597 8 7 -0.000000137 -0.000001167 0.000004775 9 7 -0.000000253 0.000002768 0.000000131 10 6 -0.000000079 -0.000000056 0.000000127 11 6 0.000000061 -0.000000412 -0.000001726 12 6 -0.000000011 -0.000001402 0.000001267 13 6 -0.000000167 0.000000313 -0.000000007 14 6 0.000000061 0.000001035 -0.000002819 15 6 0.000000073 -0.000001150 -0.000001479 16 6 0.000000226 -0.000000843 -0.000000493 17 6 -0.000000062 0.000001900 0.000000355 18 6 0.000000232 -0.000001159 -0.000001045 19 6 0.000000100 -0.000000608 -0.000000439 20 6 -0.000000183 0.000002250 0.000000033 21 6 0.000000100 -0.000001996 0.000003479 22 6 0.000000307 -0.000002746 -0.000001605 23 6 -0.000000065 0.000000928 -0.000000087 24 6 0.000000060 -0.000000291 -0.000001075 25 6 -0.000000343 0.000000186 0.000004821 26 6 0.000000195 -0.000001153 -0.000001241 27 6 -0.000000109 0.000001326 -0.000000485 28 6 0.000000127 -0.000000326 -0.000000982 29 6 -0.000000199 0.000002118 -0.000000209 30 6 -0.000000105 0.000001262 -0.000000371 31 6 -0.000000138 0.000002073 -0.000000189 32 1 0.000000296 -0.000001422 -0.000002134 33 1 0.000000023 -0.000001376 0.000001532 34 1 0.000000210 -0.000002565 0.000000789 35 1 -0.000000019 0.000001995 -0.000002396 36 1 0.000000073 0.000001489 -0.000002881 37 1 0.000000209 0.000000662 -0.000004042 38 1 -0.000000208 0.000001533 0.000001730 39 1 -0.000000309 0.000002856 0.000000430 40 1 0.000000196 -0.000001605 -0.000000703 41 1 -0.000000353 0.000003437 0.000000265 42 1 0.000000115 -0.000003089 0.000002960 43 1 0.000000406 -0.000003681 -0.000001699 44 1 -0.000000473 0.000001023 0.000005754 45 1 0.000000320 -0.000002372 -0.000001736 46 1 -0.000000172 0.000001934 -0.000000313 47 1 0.000000164 -0.000000967 -0.000001178 48 1 -0.000000324 0.000003359 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005754 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000064 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 107 DE= 6.82D-12 DEPred=-2.70D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00134 0.00267 0.00369 0.00495 0.00612 Eigenvalues --- 0.00928 0.01019 0.01263 0.01453 0.01511 Eigenvalues --- 0.01680 0.01866 0.01962 0.02093 0.02103 Eigenvalues --- 0.02147 0.02155 0.02178 0.02186 0.02199 Eigenvalues --- 0.02205 0.02209 0.02213 0.02237 0.02256 Eigenvalues --- 0.02273 0.02278 0.02283 0.02334 0.02497 Eigenvalues --- 0.02508 0.02715 0.02800 0.03054 0.04048 Eigenvalues --- 0.04755 0.04933 0.05212 0.05315 0.05633 Eigenvalues --- 0.05651 0.05736 0.06001 0.06571 0.07109 Eigenvalues --- 0.07776 0.08337 0.08387 0.09278 0.12582 Eigenvalues --- 0.14061 0.14528 0.15780 0.15927 0.15993 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16011 Eigenvalues --- 0.16020 0.16073 0.16221 0.16239 0.17133 Eigenvalues --- 0.17787 0.19465 0.20346 0.21324 0.22027 Eigenvalues --- 0.22455 0.22717 0.23417 0.23960 0.24037 Eigenvalues --- 0.24364 0.24569 0.24904 0.24947 0.25013 Eigenvalues --- 0.25281 0.25699 0.25986 0.26949 0.27750 Eigenvalues --- 0.27990 0.29100 0.29576 0.30536 0.31557 Eigenvalues --- 0.32562 0.32981 0.33865 0.34168 0.34472 Eigenvalues --- 0.34552 0.34575 0.34637 0.34978 0.35194 Eigenvalues --- 0.35375 0.35474 0.35513 0.35554 0.35624 Eigenvalues --- 0.35673 0.35719 0.35926 0.36073 0.36245 Eigenvalues --- 0.36993 0.39845 0.40624 0.42393 0.42509 Eigenvalues --- 0.43104 0.43167 0.44454 0.45896 0.46320 Eigenvalues --- 0.46729 0.46888 0.47375 0.47547 0.47646 Eigenvalues --- 0.48064 0.48363 0.49836 0.50678 0.52656 Eigenvalues --- 0.53141 0.53241 0.54740 0.56891 0.60840 Eigenvalues --- 0.63333 0.65708 1.29218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.65769786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34344221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02887 D9 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00001 0.00001 -1.02100 D11 1.05513 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0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95431 0.00000 0.00000 0.00003 0.00003 -2.95428 D90 0.18746 0.00000 0.00000 0.00003 0.00003 0.18749 D91 0.19616 0.00000 0.00000 0.00003 0.00003 0.19619 D92 -2.94525 0.00000 0.00000 0.00003 0.00003 -2.94522 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.141354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751443 -1.560171 2.611994 2 9 0 -3.552197 -0.911006 1.745675 3 9 0 -6.943094 -0.983034 -1.477757 4 8 0 -0.785018 0.298102 -1.230261 5 7 0 -2.192958 2.003644 0.778985 6 7 0 1.566526 -1.041463 0.239803 7 7 0 -1.985864 2.739926 -0.332086 8 7 0 -3.815893 3.469138 0.763760 9 7 0 8.688766 0.796647 -1.724817 10 6 0 -1.505401 -0.183558 -0.122308 11 6 0 -0.869001 -1.543444 0.285274 12 6 0 -1.378993 0.831670 1.039025 13 6 0 -2.976906 -0.398794 -0.489387 14 6 0 -0.780949 -2.493055 -0.912064 15 6 0 0.495673 -1.356680 0.897381 16 6 0 -3.934026 -0.757201 0.457724 17 6 0 -3.423598 -0.245678 -1.802502 18 6 0 2.664838 -0.936515 1.069393 19 6 0 -5.270651 -0.959306 0.161995 20 6 0 -4.756622 -0.439933 -2.153042 21 6 0 -3.293427 2.441160 1.410252 22 6 0 2.410077 -1.179634 2.391552 23 6 0 -5.655612 -0.793376 -1.159887 24 6 0 3.969113 -0.574430 0.483282 25 6 0 -2.982686 3.607686 -0.296131 26 6 0 5.153926 -0.668107 1.225152 27 6 0 4.027182 -0.127002 -0.842675 28 6 0 6.370072 -0.314347 0.662832 29 6 0 5.239198 0.227737 -1.415797 30 6 0 6.414206 0.136035 -0.662016 31 6 0 7.674186 0.502004 -1.251056 32 1 0 -1.523730 -1.975485 1.049579 33 1 0 -0.333096 1.138582 1.117494 34 1 0 -1.706361 0.406864 1.987917 35 1 0 -0.117201 -2.072694 -1.668210 36 1 0 -1.769034 -2.648676 -1.351138 37 1 0 -0.384598 -3.459339 -0.593070 38 1 0 -1.019295 1.235578 -1.346997 39 1 0 -2.698158 0.024304 -2.560911 40 1 0 -5.980145 -1.232924 0.932613 41 1 0 -5.100904 -0.322051 -3.173267 42 1 0 -3.660475 1.989085 2.321210 43 1 0 3.088537 -1.148546 3.231061 44 1 0 -3.105037 4.364398 -1.057519 45 1 0 5.132283 -1.031887 2.246741 46 1 0 3.108883 -0.059829 -1.414083 47 1 0 7.285552 -0.389915 1.238616 48 1 0 5.282066 0.576336 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437707 0.000000 3 F 8.732986 4.679089 0.000000 4 O 4.536166 4.239743 6.294796 0.000000 5 N 4.972946 3.358156 6.047886 2.988015 0.000000 6 N 2.561388 5.337228 8.681420 3.079819 4.867968 7 N 5.886534 4.483280 6.304532 2.865528 1.348880 8 N 7.040630 4.496594 5.884354 4.818484 2.186739 9 N 9.346851 12.837507 15.734782 9.499775 11.231108 10 C 3.803263 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349562 2.386460 3.818173 12 C 3.568457 2.873864 6.370758 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954426 4.152864 6.369631 2.809239 5.007366 15 C 1.745486 4.159746 7.817682 2.984181 4.305175 16 C 5.219124 1.352134 3.584909 3.725481 3.279755 17 C 6.216641 3.612307 3.610541 2.754135 3.638406 18 C 2.535674 6.253762 9.939944 4.325991 5.685688 19 C 6.529100 2.337405 2.342309 4.862135 4.316474 20 C 7.368805 4.107621 2.351941 4.143653 4.597850 21 C 5.815136 3.378830 5.778042 4.225768 1.341995 22 C 1.715946 6.003169 10.123834 5.050729 5.824222 23 C 7.474317 3.588939 1.339635 4.991889 4.855153 24 C 3.982022 7.633940 11.094543 5.128285 6.686182 25 C 7.007685 4.991182 6.177037 4.081138 2.086264 26 C 4.701166 8.725051 12.399305 6.498743 7.830326 27 C 4.971839 8.047436 11.021936 4.846464 6.771970 28 C 6.076208 9.998999 13.500728 7.426588 8.871982 29 C 6.289647 9.411709 12.242468 6.027483 7.950336 30 C 6.757451 10.306429 13.428895 7.223434 8.924557 31 C 8.191464 11.705071 14.694271 8.461687 10.185112 32 H 2.791064 2.394232 6.061509 3.303416 4.044076 33 H 3.270018 3.867562 7.411386 2.534283 2.078943 34 H 3.209283 2.280915 6.431646 3.349234 2.061067 35 H 4.397427 4.980294 6.914943 2.501690 5.187876 36 H 4.821210 3.973590 5.437029 3.109083 5.134317 37 H 3.894851 4.690140 7.066019 3.832063 5.915816 38 H 5.159974 4.537405 6.326984 0.973331 2.547000 39 H 6.416327 4.488972 4.495267 2.346423 3.915088 40 H 6.945624 2.580626 2.607604 5.831930 4.984152 41 H 8.321788 5.190506 2.589462 4.773546 5.430037 42 H 5.669814 2.958631 5.834486 4.872435 2.128915 43 H 2.452486 6.808975 11.083049 6.082812 6.621417 44 H 7.964814 5.990637 6.595628 4.684772 3.126946 45 H 4.427669 8.699763 12.636811 6.990913 8.063988 46 H 4.900800 7.421494 10.094484 3.914636 6.097293 47 H 6.778661 10.862111 14.497753 8.467752 9.786855 48 H 7.115442 9.888845 12.361839 6.193073 8.263476 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042052 2.254249 0.000000 9 N 7.613454 10.939093 13.026962 0.000000 10 C 3.209963 2.970120 4.411993 10.365803 0.000000 11 C 2.487136 4.469427 5.834304 10.043277 1.555769 12 C 3.580987 2.426867 3.601457 10.440298 1.547696 13 C 4.646237 3.295219 4.151527 11.791662 1.531797 14 C 2.990745 5.401138 6.896885 10.057744 2.546041 15 C 1.295568 4.944876 6.472711 8.867893 2.533827 16 C 5.512202 4.080323 4.239051 12.903985 2.561977 17 C 5.450286 3.625332 4.532048 12.157378 2.550762 18 C 1.380407 6.091748 7.842390 6.862884 4.402044 19 C 6.838114 4.971746 4.699953 14.195378 3.854831 20 C 6.787470 4.593962 4.967247 13.508922 3.841881 21 C 6.092435 2.198801 1.321991 12.494240 3.526319 22 C 2.315317 6.488872 7.938734 7.763512 4.758427 23 C 7.360704 5.161059 5.025336 14.443286 4.321192 24 C 2.459640 6.863784 8.776984 5.388012 5.521759 25 C 6.526649 1.322103 1.355286 12.089908 4.072606 26 C 3.738950 8.063267 9.888748 4.831451 6.811539 27 C 2.839512 6.681070 8.776485 4.833391 5.579570 28 C 4.876649 8.952101 10.866409 3.508777 7.915594 29 C 4.223789 7.725738 9.861634 3.509797 6.879817 30 C 5.069495 8.800584 10.853449 2.596070 7.944407 31 C 6.473674 9.958381 12.036830 1.157859 9.274097 32 H 3.328335 4.935349 5.914358 10.939701 2.141181 33 H 3.021838 2.719784 4.205532 9.465181 2.158578 34 H 3.983133 3.302077 3.914870 11.045135 2.200462 35 H 2.745703 5.332770 7.092722 9.261824 2.808157 36 H 4.029912 5.488398 6.788967 11.017054 2.767008 37 H 3.216626 6.408046 7.849750 10.085643 3.494074 38 H 3.793326 2.056056 4.155124 9.725320 1.936520 39 H 5.212235 3.584637 4.916264 11.443672 2.722620 40 H 7.580824 5.773846 5.178986 15.045201 4.715651 41 H 7.524708 5.210709 5.614673 13.910590 4.717539 42 H 6.390463 3.226154 2.154150 13.049751 3.916057 43 H 3.357917 7.318864 8.664972 7.727035 5.768930 44 H 7.261534 2.101835 2.150317 12.339689 4.910943 45 H 4.091762 8.458424 10.125627 5.636079 7.098655 46 H 2.465321 5.913188 8.071501 5.653778 4.793288 47 H 5.842038 9.910710 11.762648 3.486958 8.898065 48 H 4.859235 7.871071 10.070511 3.488245 7.212907 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901051 3.063791 0.000000 15 C 1.507279 2.885015 3.859984 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851157 4.491649 17 C 3.545274 3.662699 1.395439 3.581505 4.887165 18 C 3.670317 4.413612 5.877773 4.268775 2.216169 19 C 4.441953 4.372846 2.449436 4.864506 5.826594 20 C 4.719823 4.818158 2.436562 4.643417 6.142647 21 C 4.797967 2.528503 3.431348 6.004347 5.389240 22 C 3.914220 4.497969 6.158662 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168430 6.510605 24 C 4.938172 5.557716 7.015990 5.309539 3.584436 25 C 5.598200 3.472858 4.011142 6.515065 6.178057 26 C 6.158346 6.705445 8.314000 6.566648 4.720263 27 C 5.220267 5.804014 7.018258 5.359212 4.124496 28 C 7.352374 7.842378 9.418107 7.639645 5.970765 29 C 6.583374 7.084584 8.291872 6.625604 5.510190 30 C 7.534130 8.006959 9.407913 7.664522 6.299917 31 C 8.917971 9.344153 10.716219 8.976336 7.720203 32 H 1.095212 2.810903 2.639336 2.160473 2.117562 33 H 2.858854 1.092818 3.454753 4.184312 2.638492 34 H 2.721005 1.089966 2.898345 4.204261 3.024618 35 H 2.159029 4.166121 3.517027 1.090422 2.733230 36 H 2.170125 4.240026 2.695096 1.092390 3.442963 37 H 2.162588 4.697373 4.012200 1.092042 2.723508 38 H 3.226431 2.446554 2.690522 3.761473 3.748622 39 H 3.728863 3.918109 2.132586 3.568121 4.905860 40 H 5.161324 5.044252 3.425975 5.658835 6.477097 41 H 5.600207 5.738214 3.423518 5.337444 6.997308 42 H 4.941267 2.861603 3.750825 6.231799 5.522228 43 H 4.949314 5.355847 7.154960 5.826329 3.494613 44 H 6.457983 4.455883 4.798665 7.242044 7.036866 45 H 6.334387 6.879545 8.581734 6.861442 4.839878 46 H 4.573018 5.191680 6.164965 4.615561 3.722037 47 H 8.290732 8.752511 10.406927 8.609127 6.866843 48 H 7.054408 7.519927 8.542391 6.965676 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629578 6.767133 0.000000 19 C 1.383788 2.789286 7.987233 0.000000 20 C 2.755617 1.391966 8.106094 2.427626 0.000000 21 C 3.398116 4.190207 6.857536 4.126831 4.810271 22 C 6.645735 7.245283 1.368252 8.000817 8.518338 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905294 7.745002 1.475048 9.253357 9.116291 25 C 4.530517 4.160766 7.376242 5.128556 4.793558 26 C 9.120732 9.105989 2.508358 10.482696 10.472976 27 C 8.091294 7.513287 2.483405 9.388919 8.886519 28 C 10.315650 10.099434 3.779040 11.669330 11.478164 29 C 9.414256 8.684336 3.762842 10.693710 10.045185 30 C 10.446894 9.911044 4.266838 11.764976 11.284605 31 C 11.800683 11.136603 5.705032 13.103471 12.499033 32 H 2.764785 3.838762 4.315547 3.982443 4.802739 33 H 4.122618 4.471437 3.646361 5.449180 5.723259 34 H 2.942623 4.212124 4.664305 4.231380 5.212360 35 H 4.562704 3.779984 4.065109 5.580979 4.942186 36 H 3.396594 2.952238 5.333825 4.171914 3.800958 37 H 4.583030 4.585396 4.292724 5.540199 5.537592 38 H 3.965330 2.860468 4.912206 5.016832 4.174286 39 H 3.354143 1.083668 6.547061 3.872909 2.149220 40 H 2.153703 3.871879 8.651145 1.082637 3.412787 41 H 3.838627 2.167530 8.870428 3.399835 1.083183 42 H 3.330090 4.696305 7.080661 3.993481 5.207745 43 H 7.560485 8.280086 2.212981 8.906796 9.541343 44 H 5.404993 4.680735 8.118799 5.875280 5.197066 45 H 9.245215 9.498294 2.735604 10.610018 10.839694 46 H 7.320694 6.546657 2.670844 8.573778 7.909280 47 H 11.252717 11.133512 4.656008 12.615133 12.510788 48 H 9.752972 8.767706 4.633069 10.977089 10.094122 21 22 23 24 25 21 C 0.000000 22 C 6.826644 0.000000 23 C 4.758966 8.821409 0.000000 24 C 7.918178 2.537392 9.766436 0.000000 25 C 2.090236 7.695711 5.221107 8.150159 0.000000 26 C 9.003309 3.025037 11.070240 1.401045 9.316714 27 C 8.078518 3.766071 9.710880 1.400616 7.961461 28 C 10.076442 4.406672 12.172463 2.421670 10.187053 29 C 9.256969 4.947779 10.945549 2.421381 8.959748 30 C 10.190488 5.204643 12.115783 2.791943 10.024361 31 C 11.451263 6.618711 13.392902 4.230154 11.141188 32 H 4.771653 4.231915 4.832347 5.696926 5.925478 33 H 3.247457 3.810820 6.103122 4.673932 3.887819 34 H 2.644019 4.430007 5.190937 5.952972 4.134143 35 H 6.319827 4.864808 5.706929 4.855067 6.508481 36 H 5.987945 5.799206 4.310940 6.371337 6.459726 37 H 6.876807 4.681371 5.933990 5.332545 7.535322 38 H 3.771940 5.618771 5.064297 5.613400 3.253633 39 H 4.686755 7.215984 3.373129 7.353782 4.248625 40 H 4.576625 8.516289 2.162657 9.981145 5.824611 41 H 5.648979 9.387093 2.140922 9.782600 5.311083 42 H 1.081176 6.848163 4.882694 8.255919 3.151150 43 H 7.545250 1.079837 9.791154 2.941991 8.480718 44 H 3.134362 8.546863 5.754871 8.764114 1.080414 45 H 9.151741 2.730056 11.315506 2.161485 9.687340 46 H 7.431109 4.028045 8.798811 2.145881 7.197756 47 H 10.952591 5.071802 13.167738 3.406368 11.125331 48 H 9.583999 5.889875 11.097368 3.406282 9.060796 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148995 8.075956 7.527911 8.390405 33 H 5.777813 4.945300 6.873877 6.188510 7.049670 34 H 6.985765 6.416447 8.216129 7.736804 8.546292 35 H 6.174884 4.652219 7.114088 5.834956 6.967797 36 H 7.647699 6.341412 8.703460 7.575833 8.671501 37 H 6.463138 5.534490 7.556046 6.774842 7.691242 38 H 6.953317 5.251466 7.813093 6.339495 7.545537 39 H 8.744652 6.943014 9.630161 8.022113 9.308785 40 H 11.152226 10.223567 12.387269 11.555182 12.571271 41 H 11.163664 9.422933 12.095413 10.502794 11.794660 42 H 9.271228 8.578349 10.424390 9.811816 10.669238 43 H 2.918959 4.303479 4.249725 5.302149 5.278851 44 H 9.937160 8.431333 10.706445 9.320224 10.423601 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374475 3.334611 0.000000 34 H 9.924448 2.566987 1.782948 0.000000 35 H 8.216374 3.061722 4.256647 4.694773 0.000000 36 H 9.955461 2.505355 4.743351 4.526538 1.777876 37 H 9.003842 2.489526 4.906073 4.832813 1.774883 38 H 8.724903 4.038435 2.560077 3.504351 3.444069 39 H 10.465632 4.291162 4.512848 4.671386 3.443204 40 H 13.936253 4.519372 6.127592 4.697638 6.468663 41 H 12.945150 5.776024 6.578455 6.220294 5.492472 42 H 11.976937 4.679802 3.639195 2.536349 6.705841 43 H 6.621319 5.168723 4.626628 5.191893 5.927365 44 H 11.451951 6.865457 4.777052 5.185850 7.122938 45 H 4.587883 6.828329 5.988030 6.993143 6.630777 46 H 4.602632 5.585738 4.437599 5.914219 3.811014 47 H 2.673018 8.952833 7.771408 9.058191 8.129092 48 H 2.673021 8.063413 6.671804 8.275688 6.063621 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955952 4.797237 0.000000 39 H 3.077603 4.621766 2.399865 0.000000 40 H 4.995331 6.212470 5.991675 4.955479 0.000000 41 H 4.453616 6.224431 4.735083 2.503623 4.296628 42 H 6.210678 6.993549 4.582505 5.349909 4.205998 43 H 6.844190 5.659188 6.596737 8.270934 9.355799 44 H 7.145230 8.296225 3.771423 4.611090 6.599764 45 H 7.949021 6.662809 7.476514 9.249047 11.191667 46 H 5.522696 4.943191 4.327173 5.919799 9.460104 47 H 9.684749 8.462130 8.848622 10.690298 13.295978 48 H 7.829924 7.198238 6.429603 8.000185 11.895201 41 42 43 44 45 41 H 0.000000 42 H 6.132330 0.000000 43 H 10.429068 7.498114 0.000000 44 H 5.515676 4.167305 9.335139 0.000000 45 H 11.601659 9.297549 2.271430 10.387082 0.000000 46 H 8.400244 7.998417 4.771067 7.636342 4.294261 47 H 13.148902 11.253762 4.707472 11.655045 2.462724 48 H 10.447420 10.229799 6.321812 9.306366 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470735479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3536. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3358 2817. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000003344 -0.000001811 2 9 0.000000373 -0.000002432 -0.000000486 3 9 0.000000131 0.000001275 -0.000000224 4 8 -0.000000197 0.000001409 0.000000635 5 7 -0.000000050 -0.000001176 0.000002880 6 7 -0.000000215 -0.000000365 -0.000001073 7 7 -0.000000375 0.000000358 0.000003713 8 7 -0.000000293 -0.000001638 0.000004733 9 7 -0.000000366 0.000002683 0.000000135 10 6 0.000000051 0.000000242 -0.000000143 11 6 0.000000375 -0.000000550 -0.000001578 12 6 0.000000017 -0.000001375 0.000001207 13 6 0.000000287 0.000000360 0.000000083 14 6 0.000000141 0.000001041 -0.000002809 15 6 0.000000337 -0.000000811 -0.000001836 16 6 -0.000000046 -0.000000887 -0.000000339 17 6 -0.000000426 0.000001898 -0.000000044 18 6 0.000000325 -0.000001073 -0.000001551 19 6 0.000000058 -0.000000633 -0.000000469 20 6 -0.000000130 0.000002191 0.000000238 21 6 -0.000000270 -0.000001724 0.000003500 22 6 0.000000231 -0.000002578 -0.000001626 23 6 -0.000000278 0.000000941 -0.000000416 24 6 0.000000230 -0.000000368 -0.000000945 25 6 0.000000012 0.000000206 0.000004768 26 6 0.000000072 -0.000001065 -0.000001388 27 6 -0.000000033 0.000001316 -0.000000432 28 6 0.000000024 -0.000000339 -0.000000985 29 6 -0.000000236 0.000002072 -0.000000213 30 6 -0.000000172 0.000001268 -0.000000445 31 6 0.000000011 0.000002143 -0.000000170 32 1 0.000000204 -0.000001424 -0.000002037 33 1 0.000000089 -0.000001484 0.000001515 34 1 0.000000160 -0.000002539 0.000000832 35 1 -0.000000071 0.000001976 -0.000002340 36 1 -0.000000019 0.000001457 -0.000002950 37 1 0.000000168 0.000000654 -0.000004033 38 1 -0.000000329 0.000001505 0.000001737 39 1 -0.000000287 0.000002925 0.000000461 40 1 0.000000177 -0.000001609 -0.000000747 41 1 -0.000000321 0.000003430 0.000000363 42 1 0.000000154 -0.000003162 0.000002929 43 1 0.000000535 -0.000003734 -0.000001501 44 1 -0.000000461 0.000001031 0.000005755 45 1 0.000000314 -0.000002353 -0.000001641 46 1 -0.000000184 0.000001905 -0.000000300 47 1 0.000000174 -0.000000947 -0.000001181 48 1 -0.000000281 0.000003324 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000073 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 16 108 DE= 2.27D-12 DEPred=-2.14D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00269 0.00352 0.00488 0.00601 Eigenvalues --- 0.00926 0.01032 0.01271 0.01454 0.01512 Eigenvalues --- 0.01681 0.01864 0.01962 0.02093 0.02106 Eigenvalues --- 0.02147 0.02155 0.02186 0.02187 0.02199 Eigenvalues --- 0.02205 0.02211 0.02220 0.02237 0.02258 Eigenvalues --- 0.02273 0.02277 0.02283 0.02335 0.02498 Eigenvalues --- 0.02508 0.02746 0.02805 0.03108 0.04052 Eigenvalues --- 0.04909 0.05124 0.05255 0.05435 0.05640 Eigenvalues --- 0.05655 0.05740 0.06051 0.06636 0.07058 Eigenvalues --- 0.07799 0.08287 0.08387 0.09277 0.12567 Eigenvalues --- 0.14487 0.14627 0.15815 0.15945 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16020 0.16079 0.16223 0.16272 0.17131 Eigenvalues --- 0.17807 0.19672 0.20471 0.21468 0.22028 Eigenvalues --- 0.22471 0.22750 0.23416 0.23988 0.24044 Eigenvalues --- 0.24352 0.24600 0.24909 0.24968 0.25033 Eigenvalues --- 0.25294 0.25717 0.25968 0.26937 0.27811 Eigenvalues --- 0.28166 0.29076 0.29572 0.30724 0.31607 Eigenvalues --- 0.32661 0.32925 0.33866 0.34164 0.34482 Eigenvalues --- 0.34564 0.34578 0.34663 0.34972 0.35218 Eigenvalues --- 0.35439 0.35475 0.35513 0.35554 0.35633 Eigenvalues --- 0.35668 0.35722 0.35922 0.36098 0.36270 Eigenvalues --- 0.37042 0.39888 0.40623 0.42448 0.42542 Eigenvalues --- 0.43101 0.43229 0.44628 0.45967 0.46379 Eigenvalues --- 0.46741 0.46875 0.47382 0.47550 0.47644 Eigenvalues --- 0.48060 0.48707 0.49905 0.50697 0.52688 Eigenvalues --- 0.53201 0.53287 0.54735 0.56883 0.60901 Eigenvalues --- 0.63474 0.65915 1.29324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.51646410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43378 0.56622 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 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.796915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560168 2.611995 2 9 0 -3.552201 -0.911011 1.745671 3 9 0 -6.943087 -0.983034 -1.477772 4 8 0 -0.785015 0.298112 -1.230252 5 7 0 -2.192965 2.003644 0.778996 6 7 0 1.566528 -1.041461 0.239804 7 7 0 -1.985867 2.739932 -0.332070 8 7 0 -3.815910 3.469127 0.763765 9 7 0 8.688769 0.796629 -1.724830 10 6 0 -1.505400 -0.183553 -0.122303 11 6 0 -0.869000 -1.543440 0.285277 12 6 0 -1.378997 0.831671 1.039034 13 6 0 -2.976904 -0.398790 -0.489387 14 6 0 -0.780948 -2.493050 -0.912063 15 6 0 0.495675 -1.356676 0.897383 16 6 0 -3.934026 -0.757202 0.457719 17 6 0 -3.423591 -0.245671 -1.802503 18 6 0 2.664840 -0.936513 1.069394 19 6 0 -5.270650 -0.959308 0.161985 20 6 0 -4.756614 -0.439927 -2.153049 21 6 0 -3.293442 2.441151 1.410257 22 6 0 2.410080 -1.179630 2.391553 23 6 0 -5.655607 -0.793375 -1.159898 24 6 0 3.969116 -0.574431 0.483280 25 6 0 -2.982694 3.607687 -0.296118 26 6 0 5.153926 -0.668088 1.225156 27 6 0 4.027186 -0.127025 -0.842684 28 6 0 6.370073 -0.314332 0.662832 29 6 0 5.239202 0.227710 -1.415809 30 6 0 6.414208 0.136026 -0.662023 31 6 0 7.674188 0.501991 -1.251066 32 1 0 -1.523728 -1.975481 1.049581 33 1 0 -0.333102 1.138584 1.117506 34 1 0 -1.706367 0.406861 1.987924 35 1 0 -0.117202 -2.072687 -1.668208 36 1 0 -1.769034 -2.648672 -1.351136 37 1 0 -0.384595 -3.459333 -0.593070 38 1 0 -1.019294 1.235588 -1.346986 39 1 0 -2.698151 0.024316 -2.560909 40 1 0 -5.980147 -1.232931 0.932600 41 1 0 -5.100893 -0.322043 -3.173274 42 1 0 -3.660493 1.989068 2.321211 43 1 0 3.088540 -1.148544 3.231061 44 1 0 -3.105044 4.364400 -1.057504 45 1 0 5.132282 -1.031848 2.246752 46 1 0 3.108888 -0.059867 -1.414096 47 1 0 7.285551 -0.389885 1.238621 48 1 0 5.282071 0.576291 -2.441569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437714 0.000000 3 F 8.732990 4.679090 0.000000 4 O 4.536164 4.239742 6.294796 0.000000 5 N 4.972946 3.358154 6.047885 2.988015 0.000000 6 N 2.561388 5.337231 8.681418 3.079817 4.867974 7 N 5.886532 4.483280 6.304534 2.865529 1.348880 8 N 7.040632 4.496587 5.884341 4.818481 2.186739 9 N 9.346852 12.837514 15.734775 9.499774 11.231124 10 C 3.803263 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349562 2.386460 3.818173 12 C 3.568457 2.873863 6.370758 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827551 14 C 3.954426 4.152859 6.369626 2.809243 5.007367 15 C 1.745486 4.159749 7.817682 2.984179 4.305177 16 C 5.219129 1.352134 3.584909 3.725480 3.279754 17 C 6.216642 3.612307 3.610541 2.754134 3.638406 18 C 2.535674 6.253768 9.939944 4.325988 5.685694 19 C 6.529106 2.337405 2.342309 4.862134 4.316473 20 C 7.368807 4.107621 2.351941 4.143653 4.597850 21 C 5.815139 3.378823 5.778033 4.225766 1.341996 22 C 1.715946 6.003176 10.123836 5.050725 5.824224 23 C 7.474321 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633946 11.094542 5.128283 6.686191 25 C 7.007685 4.991179 6.177033 4.081137 2.086264 26 C 4.701166 8.725056 12.399304 6.498738 7.830326 27 C 4.971839 8.047443 11.021932 4.846466 6.771992 28 C 6.076208 9.999004 13.500725 7.426583 8.871985 29 C 6.289648 9.411716 12.242463 6.027485 7.950359 30 C 6.757451 10.306435 13.428890 7.223432 8.924570 31 C 8.191465 11.705077 14.694265 8.461686 10.185127 32 H 2.791064 2.394231 6.061511 3.303417 4.044074 33 H 3.270016 3.867562 7.411386 2.534282 2.078944 34 H 3.209286 2.280916 6.431648 3.349234 2.061067 35 H 4.397428 4.980290 6.914934 2.501693 5.187877 36 H 4.821210 3.973583 5.437023 3.109090 5.134318 37 H 3.894851 4.690137 7.066015 3.832066 5.915816 38 H 5.159972 4.537404 6.326983 0.973331 2.547001 39 H 6.416326 4.488972 4.495267 2.346423 3.915089 40 H 6.945631 2.580627 2.607604 5.831930 4.984151 41 H 8.321789 5.190506 2.589462 4.773545 5.430038 42 H 5.669818 2.958620 5.834474 4.872432 2.128915 43 H 2.452486 6.808983 11.083052 6.082808 6.621420 44 H 7.964813 5.990635 6.595624 4.684771 3.126946 45 H 4.427669 8.699767 12.636812 6.990905 8.063979 46 H 4.900801 7.421502 10.094479 3.914643 6.097325 47 H 6.778662 10.862115 14.497750 8.467746 9.786853 48 H 7.115443 9.888853 12.361832 6.193078 8.263506 6 7 8 9 10 6 N 0.000000 7 N 5.219720 0.000000 8 N 7.042057 2.254249 0.000000 9 N 7.613454 10.939106 13.026985 0.000000 10 C 3.209964 2.970121 4.411989 10.365806 0.000000 11 C 2.487135 4.469428 5.834300 10.043275 1.555770 12 C 3.580992 2.426866 3.601457 10.440310 1.547696 13 C 4.646237 3.295221 4.151519 11.791661 1.531796 14 C 2.990744 5.401141 6.896880 10.057739 2.546041 15 C 1.295568 4.944877 6.472712 8.867892 2.533827 16 C 5.512203 4.080324 4.239042 12.903986 2.561976 17 C 5.450283 3.625335 4.532039 12.157372 2.550762 18 C 1.380407 6.091751 7.842397 6.862884 4.402045 19 C 6.838114 4.971747 4.699942 14.195378 3.854831 20 C 6.787467 4.593965 4.967236 13.508914 3.841881 21 C 6.092441 2.198801 1.321991 12.494262 3.526316 22 C 2.315317 6.488871 7.938740 7.763513 4.758427 23 C 7.360702 5.161061 5.025325 14.443281 4.321192 24 C 2.459640 6.863790 8.776996 5.388013 5.521761 25 C 6.526653 1.322102 1.355286 12.089926 4.072604 26 C 3.738951 8.063262 9.888750 4.831451 6.811538 27 C 2.839510 6.681091 8.776511 4.833391 5.579575 28 C 4.876650 8.952100 10.866416 3.508777 7.915593 29 C 4.223788 7.725760 9.861662 3.509797 6.879822 30 C 5.069495 8.800594 10.853467 2.596070 7.944409 31 C 6.473674 9.958394 12.036852 1.157859 9.274100 32 H 3.328335 4.935348 5.914352 10.939700 2.141181 33 H 3.021845 2.719783 4.205534 9.465197 2.158578 34 H 3.983139 3.302077 3.914870 11.045148 2.200462 35 H 2.745703 5.332774 7.092717 9.261819 2.808157 36 H 4.029911 5.488403 6.788960 11.017049 2.767009 37 H 3.216623 6.408048 7.849744 10.085634 3.494075 38 H 3.793327 2.056057 4.155121 9.725324 1.936520 39 H 5.212231 3.584640 4.916256 11.443663 2.722620 40 H 7.580826 5.773846 5.178975 15.045203 4.715652 41 H 7.524704 5.210712 5.614662 13.910579 4.717539 42 H 6.390470 3.226154 2.154151 13.049775 3.916053 43 H 3.357917 7.318863 8.664979 7.727038 5.768930 44 H 7.261538 2.101835 2.150317 12.339706 4.910941 45 H 4.091765 8.458410 10.125620 5.636078 7.098652 46 H 2.465317 5.913221 8.071537 5.653778 4.793296 47 H 5.842039 9.910702 11.762649 3.486958 8.898063 48 H 4.859233 7.871103 10.070548 3.488245 7.212914 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885017 3.859984 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851152 4.491651 17 C 3.545274 3.662699 1.395439 3.581502 4.887163 18 C 3.670317 4.413617 5.877774 4.268774 2.216169 19 C 4.441952 4.372846 2.449436 4.864501 5.826596 20 C 4.719822 4.818159 2.436562 4.643413 6.142646 21 C 4.797964 2.528503 3.431342 6.004342 5.389242 22 C 3.914220 4.497971 6.158662 4.777196 2.434920 23 C 5.055960 5.075969 2.789396 5.168425 6.510605 24 C 4.938172 5.557724 7.015990 5.309537 3.584436 25 C 5.598198 3.472857 4.011139 6.515064 6.178057 26 C 6.158348 6.705446 8.313999 6.566652 4.720264 27 C 5.220265 5.804032 7.018259 5.359202 4.124494 28 C 7.352375 7.842381 9.418105 7.639646 5.970766 29 C 6.583372 7.084602 8.291872 6.625594 5.510189 30 C 7.534129 8.006970 9.407913 7.664518 6.299917 31 C 8.917970 9.344165 10.716218 8.976331 7.720203 32 H 1.095212 2.810901 2.639337 2.160473 2.117562 33 H 2.858854 1.092818 3.454753 4.184314 2.638494 34 H 2.721004 1.089966 2.898345 4.204260 3.024621 35 H 2.159029 4.166123 3.517022 1.090422 2.733230 36 H 2.170126 4.240026 2.695094 1.092390 3.442963 37 H 2.162588 4.697373 4.012199 1.092042 2.723507 38 H 3.226432 2.446555 2.690521 3.761476 3.748621 39 H 3.728864 3.918109 2.132587 3.568121 4.905858 40 H 5.161324 5.044252 3.425975 5.658829 6.477099 41 H 5.600206 5.738215 3.423518 5.337441 6.997306 42 H 4.941263 2.861603 3.750816 6.231791 5.522230 43 H 4.949314 5.355849 7.154962 5.826329 3.494613 44 H 6.457982 4.455882 4.798662 7.242044 7.036866 45 H 6.334390 6.879538 8.581732 6.861451 4.839880 46 H 4.573013 5.191705 6.164967 4.615543 3.722034 47 H 8.290733 8.752510 10.406924 8.609132 6.866844 48 H 7.054404 7.519950 8.542392 6.965661 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629581 6.767131 0.000000 19 C 1.383788 2.789286 7.987235 0.000000 20 C 2.755617 1.391966 8.106092 2.427626 0.000000 21 C 3.398108 4.190200 6.857545 4.126822 4.810263 22 C 6.645739 7.245282 1.368252 8.000821 8.518337 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905296 7.744999 1.475048 9.253358 9.116287 25 C 4.530514 4.160763 7.376247 5.128552 4.793554 26 C 9.120733 9.105985 2.508358 10.482697 10.472972 27 C 8.091297 7.513283 2.483405 9.388920 8.886513 28 C 10.315651 10.099428 3.779040 11.669330 11.478159 29 C 9.414259 8.684331 3.762842 10.693710 10.045178 30 C 10.446896 9.911039 4.266838 11.764976 11.284598 31 C 11.800685 11.136597 5.705032 13.103471 12.499026 32 H 2.764787 3.838764 4.315548 3.982444 4.802741 33 H 4.122619 4.471437 3.646368 5.449180 5.723259 34 H 2.942624 4.212124 4.664312 4.231381 5.212361 35 H 4.562698 3.779978 4.065109 5.580972 4.942178 36 H 3.396588 2.952238 5.333825 4.171906 3.800955 37 H 4.583027 4.585395 4.292722 5.540196 5.537590 38 H 3.965329 2.860466 4.912205 5.016831 4.174284 39 H 3.354143 1.083668 6.547057 3.872909 2.149220 40 H 2.153703 3.871879 8.651149 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330079 4.696296 7.080672 3.993468 5.207735 43 H 7.560490 8.280085 2.212981 8.906801 9.541343 44 H 5.404990 4.680732 8.118802 5.875277 5.197063 45 H 9.245216 9.498290 2.735604 10.610020 10.839691 46 H 7.320698 6.546654 2.670844 8.573779 7.909275 47 H 11.252718 11.133507 4.656008 12.615133 12.510783 48 H 9.752976 8.767702 4.633069 10.977089 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.826650 0.000000 23 C 4.758957 8.821411 0.000000 24 C 7.918191 2.537393 9.766435 0.000000 25 C 2.090236 7.695712 5.221103 8.150167 0.000000 26 C 9.003313 3.025037 11.070238 1.401045 9.316711 27 C 8.078543 3.766072 9.710877 1.400616 7.961484 28 C 10.076450 4.406672 12.172460 2.421670 10.187054 29 C 9.256996 4.947781 10.945545 2.421382 8.959772 30 C 10.190506 5.204644 12.115779 2.791943 10.024375 31 C 11.451283 6.618712 13.392898 4.230154 11.141204 32 H 4.771647 4.231916 4.832349 5.696926 5.925475 33 H 3.247460 3.810821 6.103122 4.673942 3.887820 34 H 2.644019 4.430012 5.190938 5.952982 4.134143 35 H 6.319824 4.864809 5.706921 4.855066 6.508480 36 H 5.987938 5.799206 4.310934 6.371335 6.459725 37 H 6.876803 4.681370 5.933986 5.332540 7.535321 38 H 3.771939 5.618768 5.064295 5.613401 3.253631 39 H 4.686750 7.215981 3.373129 7.353776 4.248622 40 H 4.576616 8.516295 2.162656 9.981149 5.824607 41 H 5.648971 9.387091 2.140922 9.782594 5.311080 42 H 1.081176 6.848172 4.882682 8.255934 3.151150 43 H 7.545258 1.079838 9.791158 2.941992 8.480720 44 H 3.134362 8.546863 5.754867 8.764120 1.080414 45 H 9.151736 2.730054 11.315507 2.161485 9.687327 46 H 7.431143 4.028047 8.798808 2.145881 7.197791 47 H 10.952594 5.071801 13.167736 3.406368 11.125326 48 H 9.584033 5.889878 11.097363 3.406282 9.060832 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806700 6.148992 8.075957 7.527909 8.390404 33 H 5.777813 4.945324 6.873881 6.188533 7.049684 34 H 6.985768 6.416464 8.216134 7.736822 8.546304 35 H 6.174888 4.652208 7.114091 5.834945 6.967793 36 H 7.647703 6.341403 8.703462 7.575824 8.671497 37 H 6.463142 5.534473 7.556047 6.774826 7.691234 38 H 6.953312 5.251476 7.813089 6.339505 7.545540 39 H 8.744645 6.943008 9.630154 8.022106 9.308777 40 H 11.152229 10.223570 12.387272 11.555184 12.571273 41 H 11.163658 9.422925 12.095405 10.502784 11.794650 42 H 9.271235 8.578374 10.424400 9.811843 10.669258 43 H 2.918958 4.303483 4.249725 5.302153 5.278854 44 H 9.937156 8.431356 10.706444 9.320249 10.423614 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374490 3.334608 0.000000 34 H 9.924461 2.566983 1.782948 0.000000 35 H 8.216370 3.061722 4.256651 4.694774 0.000000 36 H 9.955457 2.505355 4.743353 4.526536 1.777876 37 H 9.003834 2.489526 4.906074 4.832811 1.774883 38 H 8.724907 4.038435 2.560077 3.504352 3.444072 39 H 10.465624 4.291165 4.512847 4.671387 3.443200 40 H 13.936255 4.519373 6.127593 4.697639 6.468656 41 H 12.945139 5.776026 6.578455 6.220295 5.492464 42 H 11.976960 4.679793 3.639198 2.536349 6.705836 43 H 6.621322 5.168723 4.626630 5.191899 5.927366 44 H 11.451966 6.865455 4.777052 5.185850 7.122938 45 H 4.587883 6.828333 5.988021 6.993140 6.630788 46 H 4.602633 5.585733 4.437633 5.914242 3.810994 47 H 2.673017 8.952835 7.771406 9.058193 8.129098 48 H 2.673021 8.063409 6.671833 8.275711 6.063606 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797240 0.000000 39 H 3.077608 4.621768 2.399864 0.000000 40 H 4.995322 6.212466 5.991674 4.955479 0.000000 41 H 4.453614 6.224429 4.735081 2.503623 4.296627 42 H 6.210667 6.993541 4.582503 5.349902 4.205985 43 H 6.844190 5.659187 6.596735 8.270931 9.355807 44 H 7.145231 8.296225 3.771422 4.611087 6.599761 45 H 7.949030 6.662823 7.476504 9.249041 11.191672 46 H 5.522680 4.943164 4.327193 5.919794 9.460106 47 H 9.684754 8.462136 8.848615 10.690290 13.295981 48 H 7.829911 7.198216 6.429618 8.000179 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132320 0.000000 43 H 10.429067 7.498126 0.000000 44 H 5.515673 4.167306 9.335140 0.000000 45 H 11.601655 9.297547 2.271424 10.387067 0.000000 46 H 8.400236 7.998448 4.771071 7.636377 4.294261 47 H 13.148895 11.253769 4.707471 11.655037 2.462724 48 H 10.447409 10.229833 6.321817 9.306402 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470391648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000357 -0.000003109 -0.000001893 2 9 0.000000269 -0.000002422 -0.000000597 3 9 -0.000000092 0.000001236 -0.000000288 4 8 -0.000000125 0.000001380 0.000000546 5 7 -0.000000059 -0.000001135 0.000002820 6 7 0.000000065 -0.000000169 -0.000001294 7 7 -0.000000289 0.000000245 0.000003617 8 7 -0.000000125 -0.000001194 0.000004802 9 7 -0.000000224 0.000002746 0.000000102 10 6 0.000000018 0.000000036 0.000000081 11 6 0.000000198 -0.000000474 -0.000001623 12 6 0.000000065 -0.000001394 0.000001282 13 6 0.000000014 0.000000350 -0.000000068 14 6 0.000000087 0.000001027 -0.000002816 15 6 0.000000233 -0.000001088 -0.000001582 16 6 0.000000050 -0.000000889 -0.000000276 17 6 -0.000000240 0.000001895 0.000000128 18 6 0.000000171 -0.000001109 -0.000001391 19 6 0.000000059 -0.000000624 -0.000000475 20 6 -0.000000231 0.000002221 0.000000143 21 6 -0.000000106 -0.000002008 0.000003424 22 6 0.000000357 -0.000002760 -0.000001555 23 6 -0.000000030 0.000000974 -0.000000245 24 6 0.000000092 -0.000000300 -0.000001012 25 6 -0.000000312 0.000000082 0.000004806 26 6 0.000000237 -0.000001133 -0.000001265 27 6 -0.000000072 0.000001349 -0.000000528 28 6 0.000000109 -0.000000324 -0.000001123 29 6 -0.000000053 0.000002125 -0.000000111 30 6 0.000000005 0.000001297 -0.000000495 31 6 -0.000000457 0.000002021 -0.000000019 32 1 0.000000255 -0.000001406 -0.000002102 33 1 0.000000039 -0.000001414 0.000001545 34 1 0.000000179 -0.000002566 0.000000809 35 1 -0.000000037 0.000001993 -0.000002386 36 1 0.000000037 0.000001488 -0.000002906 37 1 0.000000181 0.000000673 -0.000004035 38 1 -0.000000274 0.000001550 0.000001734 39 1 -0.000000287 0.000002879 0.000000459 40 1 0.000000195 -0.000001609 -0.000000703 41 1 -0.000000326 0.000003436 0.000000312 42 1 0.000000112 -0.000003110 0.000002949 43 1 0.000000470 -0.000003712 -0.000001605 44 1 -0.000000458 0.000001024 0.000005766 45 1 0.000000325 -0.000002397 -0.000001716 46 1 -0.000000168 0.000001959 -0.000000295 47 1 0.000000141 -0.000001003 -0.000001176 48 1 -0.000000351 0.000003366 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005766 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000048 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 16 109 DE= -2.14D-11 DEPred=-1.80D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00263 0.00355 0.00490 0.00618 Eigenvalues --- 0.00926 0.01029 0.01258 0.01454 0.01512 Eigenvalues --- 0.01679 0.01867 0.01963 0.02095 0.02105 Eigenvalues --- 0.02147 0.02155 0.02182 0.02187 0.02200 Eigenvalues --- 0.02205 0.02211 0.02216 0.02237 0.02259 Eigenvalues --- 0.02273 0.02279 0.02284 0.02336 0.02493 Eigenvalues --- 0.02507 0.02734 0.02804 0.03062 0.04051 Eigenvalues --- 0.04870 0.04962 0.05217 0.05337 0.05624 Eigenvalues --- 0.05647 0.05737 0.06026 0.06627 0.07060 Eigenvalues --- 0.07778 0.08281 0.08365 0.09270 0.12559 Eigenvalues --- 0.14351 0.14499 0.15764 0.15938 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16020 0.16082 0.16216 0.16254 0.17125 Eigenvalues --- 0.17785 0.19588 0.20340 0.21455 0.22026 Eigenvalues --- 0.22466 0.22734 0.23409 0.23948 0.24030 Eigenvalues --- 0.24353 0.24586 0.24909 0.24960 0.25027 Eigenvalues --- 0.25292 0.25717 0.25970 0.26936 0.27779 Eigenvalues --- 0.28126 0.29061 0.29566 0.30684 0.31585 Eigenvalues --- 0.32653 0.32915 0.33806 0.34134 0.34464 Eigenvalues --- 0.34559 0.34577 0.34658 0.34972 0.35205 Eigenvalues --- 0.35427 0.35475 0.35513 0.35552 0.35632 Eigenvalues --- 0.35660 0.35719 0.35921 0.36097 0.36255 Eigenvalues --- 0.37063 0.39821 0.40541 0.42402 0.42543 Eigenvalues --- 0.43095 0.43190 0.44553 0.45958 0.46371 Eigenvalues --- 0.46736 0.46845 0.47363 0.47533 0.47643 Eigenvalues --- 0.48056 0.48714 0.49926 0.50649 0.52643 Eigenvalues --- 0.53166 0.53226 0.54723 0.56887 0.60840 Eigenvalues --- 0.63571 0.65820 1.29250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.75653280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87594088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 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0.00001 0.00001 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.064812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560150 2.612007 2 9 0 -3.552202 -0.911004 1.745677 3 9 0 -6.943085 -0.983046 -1.477768 4 8 0 -0.785013 0.298101 -1.230251 5 7 0 -2.192964 2.003649 0.778980 6 7 0 1.566527 -1.041460 0.239811 7 7 0 -1.985861 2.739930 -0.332091 8 7 0 -3.815913 3.469129 0.763728 9 7 0 8.688765 0.796637 -1.724829 10 6 0 -1.505400 -0.183556 -0.122300 11 6 0 -0.868999 -1.543439 0.285291 12 6 0 -1.378999 0.831678 1.039030 13 6 0 -2.976903 -0.398795 -0.489384 14 6 0 -0.780949 -2.493058 -0.912041 15 6 0 0.495675 -1.356670 0.897394 16 6 0 -3.934026 -0.757202 0.457724 17 6 0 -3.423590 -0.245683 -1.802501 18 6 0 2.664841 -0.936509 1.069397 19 6 0 -5.270650 -0.959311 0.161990 20 6 0 -4.756613 -0.439942 -2.153046 21 6 0 -3.293447 2.441158 1.410229 22 6 0 2.410084 -1.179617 2.391559 23 6 0 -5.655606 -0.793384 -1.159894 24 6 0 3.969116 -0.574428 0.483282 25 6 0 -2.982691 3.607682 -0.296152 26 6 0 5.153937 -0.668170 1.225129 27 6 0 4.027174 -0.126940 -0.842655 28 6 0 6.370084 -0.314412 0.662805 29 6 0 5.239188 0.227798 -1.415780 30 6 0 6.414206 0.136032 -0.662022 31 6 0 7.674185 0.501998 -1.251065 32 1 0 -1.523727 -1.975475 1.049599 33 1 0 -0.333103 1.138591 1.117502 34 1 0 -1.706372 0.406876 1.987922 35 1 0 -0.117203 -2.072702 -1.668190 36 1 0 -1.769035 -2.648683 -1.351113 37 1 0 -0.384597 -3.459339 -0.593041 38 1 0 -1.019291 1.235576 -1.346993 39 1 0 -2.698148 0.024299 -2.560908 40 1 0 -5.980147 -1.232929 0.932606 41 1 0 -5.100891 -0.322063 -3.173273 42 1 0 -3.660504 1.989082 2.321184 43 1 0 3.088546 -1.148520 3.231065 44 1 0 -3.105038 4.364390 -1.057544 45 1 0 5.132302 -1.032003 2.246699 46 1 0 3.108867 -0.059719 -1.414045 47 1 0 7.285572 -0.390031 1.238570 48 1 0 5.282048 0.576444 -2.441518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437717 0.000000 3 F 8.732994 4.679090 0.000000 4 O 4.536162 4.239742 6.294796 0.000000 5 N 4.972949 3.358159 6.047885 2.988014 0.000000 6 N 2.561388 5.337232 8.681417 3.079813 4.867974 7 N 5.886533 4.483287 6.304538 2.865529 1.348881 8 N 7.040638 4.496591 5.884333 4.818477 2.186739 9 N 9.346849 12.837513 15.734773 9.499770 11.231116 10 C 3.803264 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568460 2.873865 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827551 14 C 3.954425 4.152855 6.369624 2.809243 5.007366 15 C 1.745486 4.159749 7.817682 2.984176 4.305178 16 C 5.219132 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638403 18 C 2.535674 6.253770 9.939944 4.325985 5.685697 19 C 6.529110 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143653 4.597848 21 C 5.815145 3.378826 5.778024 4.225762 1.341996 22 C 1.715946 6.003180 10.123839 5.050723 5.824230 23 C 7.474324 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633947 11.094540 5.128279 6.686191 25 C 7.007687 4.991185 6.177032 4.081134 2.086264 26 C 4.701166 8.725068 12.399305 6.498746 7.830366 27 C 4.971836 8.047432 11.021927 4.846445 6.771944 28 C 6.076208 9.999014 13.500726 7.426590 8.872018 29 C 6.289644 9.411707 12.242458 6.027468 7.950315 30 C 6.757449 10.306435 13.428888 7.223428 8.924565 31 C 8.191462 11.705076 14.694263 8.461681 10.185121 32 H 2.791064 2.394229 6.061514 3.303417 4.044075 33 H 3.270016 3.867563 7.411386 2.534283 2.078944 34 H 3.209292 2.280917 6.431646 3.349234 2.061067 35 H 4.397426 4.980286 6.914932 2.501693 5.187877 36 H 4.821210 3.973578 5.437020 3.109090 5.134316 37 H 3.894850 4.690132 7.066013 3.832066 5.915816 38 H 5.159970 4.537406 6.326984 0.973331 2.546999 39 H 6.416327 4.488972 4.495267 2.346423 3.915085 40 H 6.945635 2.580627 2.607604 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773546 5.430034 42 H 5.669828 2.958620 5.834461 4.872428 2.128915 43 H 2.452487 6.808989 11.083056 6.082805 6.621424 44 H 7.964815 5.990641 6.595626 4.684768 3.126947 45 H 4.427670 8.699786 12.636813 6.990921 8.064051 46 H 4.900797 7.421480 10.094470 3.914603 6.097234 47 H 6.778662 10.862132 14.497753 8.467759 9.786908 48 H 7.115439 9.888836 12.361825 6.193051 8.263434 6 7 8 9 10 6 N 0.000000 7 N 5.219717 0.000000 8 N 7.042057 2.254249 0.000000 9 N 7.613454 10.939093 13.026976 0.000000 10 C 3.209963 2.970122 4.411986 10.365803 0.000000 11 C 2.487135 4.469429 5.834299 10.043277 1.555769 12 C 3.580994 2.426867 3.601457 10.440307 1.547696 13 C 4.646235 3.295224 4.151513 11.791658 1.531797 14 C 2.990743 5.401141 6.896875 10.057744 2.546041 15 C 1.295568 4.944876 6.472712 8.867892 2.533827 16 C 5.512203 4.080329 4.239040 12.903985 2.561977 17 C 5.450281 3.625336 4.532028 12.157369 2.550763 18 C 1.380407 6.091749 7.842401 6.862882 4.402044 19 C 6.838113 4.971754 4.699939 14.195376 3.854831 20 C 6.787465 4.593967 4.967225 13.508911 3.841881 21 C 6.092442 2.198801 1.321991 12.494257 3.526312 22 C 2.315318 6.488872 7.938748 7.763509 4.758428 23 C 7.360701 5.161065 5.025317 14.443278 4.321192 24 C 2.459640 6.863786 8.776997 5.388011 5.521760 25 C 6.526650 1.322102 1.355286 12.089913 4.072603 26 C 3.738945 8.063300 9.888799 4.831451 6.811548 27 C 2.839518 6.681034 8.776456 4.833390 5.579560 28 C 4.876646 8.952131 10.866458 3.508777 7.915602 29 C 4.223794 7.725706 9.861609 3.509797 6.879809 30 C 5.069495 8.800584 10.853462 2.596070 7.944407 31 C 6.473674 9.958381 12.036844 1.157859 9.274097 32 H 3.328335 4.935350 5.914351 10.939701 2.141181 33 H 3.021847 2.719782 4.205536 9.465193 2.158578 34 H 3.983144 3.302077 3.914871 11.045148 2.200462 35 H 2.745701 5.332774 7.092713 9.261824 2.808156 36 H 4.029910 5.488403 6.788953 11.017054 2.767008 37 H 3.216624 6.408048 7.849741 10.085642 3.494074 38 H 3.793322 2.056056 4.155117 9.725317 1.936520 39 H 5.212228 3.584639 4.916244 11.443659 2.722621 40 H 7.580825 5.773854 5.178975 15.045201 4.715652 41 H 7.524702 5.210713 5.614648 13.910575 4.717539 42 H 6.390473 3.226154 2.154151 13.049774 3.916049 43 H 3.357917 7.318862 8.664987 7.727029 5.768930 44 H 7.261533 2.101835 2.150317 12.339689 4.910940 45 H 4.091753 8.458480 10.125707 5.636079 7.098669 46 H 2.465333 5.913114 8.071433 5.653778 4.793266 47 H 5.842033 9.910757 11.762719 3.486957 8.898077 48 H 4.859242 7.871014 10.070458 3.488244 7.212893 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063787 0.000000 15 C 1.507279 2.885019 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851149 4.491651 17 C 3.545276 3.662698 1.395439 3.581503 4.887164 18 C 3.670316 4.413621 5.877773 4.268772 2.216168 19 C 4.441952 4.372846 2.449436 4.864498 5.826596 20 C 4.719823 4.818157 2.436562 4.643413 6.142647 21 C 4.797962 2.528503 3.431335 6.004338 5.389244 22 C 3.914220 4.497976 6.158664 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168423 6.510605 24 C 4.938172 5.557726 7.015989 5.309537 3.584436 25 C 5.598198 3.472858 4.011138 6.515061 6.178057 26 C 6.158341 6.705478 8.314005 6.566627 4.720259 27 C 5.220272 5.803998 7.018248 5.359233 4.124499 28 C 7.352370 7.842407 9.418111 7.639627 5.970762 29 C 6.583379 7.084572 8.291863 6.625622 5.510193 30 C 7.534130 8.006969 9.407911 7.664521 6.299916 31 C 8.917971 9.344162 10.716216 8.976335 7.720203 32 H 1.095212 2.810901 2.639339 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184314 2.638494 34 H 2.721006 1.089966 2.898344 4.204261 3.024625 35 H 2.159029 4.166124 3.517021 1.090422 2.733230 36 H 2.170125 4.240025 2.695091 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723507 38 H 3.226432 2.446554 2.690522 3.761476 3.748618 39 H 3.728865 3.918108 2.132587 3.568123 4.905858 40 H 5.161323 5.044253 3.425975 5.658825 6.477100 41 H 5.600208 5.738213 3.423517 5.337442 6.997307 42 H 4.941261 2.861602 3.750808 6.231786 5.522233 43 H 4.949315 5.355853 7.154964 5.826329 3.494614 44 H 6.457981 4.455883 4.798662 7.242041 7.036864 45 H 6.334375 6.879594 8.581743 6.861404 4.839870 46 H 4.573028 5.191638 6.164946 4.615605 3.722043 47 H 8.290725 8.752552 10.406935 8.609100 6.866839 48 H 7.054416 7.519901 8.542377 6.965707 6.147734 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629581 6.767129 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391966 8.106091 2.427626 0.000000 21 C 3.398104 4.190190 6.857551 4.126817 4.810252 22 C 6.645742 7.245283 1.368252 8.000824 8.518339 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905297 7.744997 1.475048 9.253358 9.116285 25 C 4.530516 4.160758 7.376247 5.128554 4.793549 26 C 9.120741 9.105988 2.508358 10.482702 10.472973 27 C 8.091287 7.513274 2.483404 9.388912 8.886507 28 C 10.315658 10.099431 3.779040 11.669335 11.478160 29 C 9.414250 8.684323 3.762842 10.693703 10.045172 30 C 10.446895 9.911036 4.266836 11.764975 11.284596 31 C 11.800683 11.136594 5.705031 13.103469 12.499023 32 H 2.764787 3.838767 4.315547 3.982445 4.802744 33 H 4.122619 4.471436 3.646372 5.449180 5.723259 34 H 2.942623 4.212123 4.664319 4.231380 5.212359 35 H 4.562696 3.779978 4.065107 5.580969 4.942177 36 H 3.396583 2.952238 5.333823 4.171902 3.800955 37 H 4.583023 4.585396 4.292720 5.540192 5.537590 38 H 3.965331 2.860467 4.912202 5.016832 4.174285 39 H 3.354143 1.083668 6.547055 3.872909 2.149220 40 H 2.153703 3.871879 8.651150 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330071 4.696284 7.080681 3.993459 5.207720 43 H 7.560495 8.280086 2.212981 8.906806 9.541345 44 H 5.404995 4.680728 8.118800 5.875281 5.197060 45 H 9.245229 9.498295 2.735602 10.610029 10.839692 46 H 7.320679 6.546638 2.670844 8.573765 7.909264 47 H 11.252729 11.133512 4.656007 12.615142 12.510786 48 H 9.752961 8.767689 4.633069 10.977078 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758948 8.821414 0.000000 24 C 7.918195 2.537391 9.766434 0.000000 25 C 2.090236 7.695716 5.221102 8.150165 0.000000 26 C 9.003360 3.025040 11.070241 1.401045 9.316756 27 C 8.078496 3.766066 9.710870 1.400616 7.961424 28 C 10.076489 4.406673 12.172463 2.421670 10.187091 29 C 9.256952 4.947775 10.945539 2.421381 8.959715 30 C 10.190504 5.204640 12.115777 2.791942 10.024366 31 C 11.451279 6.618708 13.392896 4.230153 11.141192 32 H 4.771646 4.231916 4.832351 5.696926 5.925476 33 H 3.247461 3.810825 6.103121 4.673945 3.887820 34 H 2.644019 4.430022 5.190936 5.952987 4.134144 35 H 6.319820 4.864807 5.706919 4.855065 6.508477 36 H 5.987931 5.799205 4.310931 6.371335 6.459722 37 H 6.876799 4.681368 5.933984 5.332541 7.535319 38 H 3.771934 5.618767 5.064296 5.613397 3.253628 39 H 4.686739 7.215981 3.373129 7.353773 4.248614 40 H 4.576614 8.516299 2.162656 9.981149 5.824612 41 H 5.648959 9.387092 2.140922 9.782592 5.311072 42 H 1.081176 6.848185 4.882669 8.255941 3.151150 43 H 7.545268 1.079838 9.791161 2.941989 8.480722 44 H 3.134362 8.546865 5.754868 8.764116 1.080414 45 H 9.151818 2.730063 11.315510 2.161485 9.687409 46 H 7.431052 4.028038 8.798797 2.145881 7.197680 47 H 10.952659 5.071805 13.167740 3.406368 11.125390 48 H 9.583957 5.889869 11.097354 3.406281 9.060735 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806692 6.149001 8.075951 7.527916 8.390405 33 H 5.777853 4.945280 6.873913 6.188497 7.049682 34 H 6.985801 6.416437 8.216162 7.736799 8.546306 35 H 6.174862 4.652242 7.114071 5.834975 6.967796 36 H 7.647679 6.341431 8.703444 7.575851 8.671500 37 H 6.463105 5.534520 7.556019 6.774868 7.691240 38 H 6.953331 5.251439 7.813105 6.339472 7.545533 39 H 8.744646 6.942998 9.630155 8.022097 9.308773 40 H 11.152235 10.223562 12.387278 11.555177 12.571272 41 H 11.163657 9.422920 12.095405 10.502779 11.794647 42 H 9.271283 8.578334 10.424442 9.811806 10.669259 43 H 2.918965 4.303469 4.249727 5.302139 5.278846 44 H 9.937199 8.431291 10.706481 9.320185 10.423602 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374487 3.334607 0.000000 34 H 9.924461 2.566983 1.782948 0.000000 35 H 8.216374 3.061722 4.256653 4.694776 0.000000 36 H 9.955461 2.505355 4.743353 4.526535 1.777876 37 H 9.003841 2.489526 4.906075 4.832813 1.774883 38 H 8.724900 4.038435 2.560077 3.504352 3.444072 39 H 10.465620 4.291168 4.512847 4.671385 3.443202 40 H 13.936254 4.519374 6.127593 4.697638 6.468653 41 H 12.945136 5.776030 6.578454 6.220293 5.492464 42 H 11.976959 4.679792 3.639200 2.536350 6.705832 43 H 6.621313 5.168725 4.626631 5.191907 5.927364 44 H 11.451951 6.865456 4.777052 5.185851 7.122935 45 H 4.587884 6.828317 5.988090 6.993196 6.630740 46 H 4.602632 5.585749 4.437548 5.914187 3.811065 47 H 2.673017 8.952825 7.771457 9.058235 8.129066 48 H 2.673021 8.063422 6.671773 8.275669 6.063656 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797239 0.000000 39 H 3.077611 4.621770 2.399863 0.000000 40 H 4.995317 6.212462 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296628 42 H 6.210658 6.993537 4.582499 5.349890 4.205978 43 H 6.844190 5.659187 6.596731 8.270931 9.355813 44 H 7.145228 8.296222 3.771419 4.611080 6.599767 45 H 7.948984 6.662752 7.476539 9.249044 11.191681 46 H 5.522736 4.943253 4.327120 5.919778 9.460093 47 H 9.684723 8.462088 8.848643 10.690293 13.295991 48 H 7.829955 7.198283 6.429566 8.000166 11.895191 41 42 43 44 45 41 H 0.000000 42 H 6.132305 0.000000 43 H 10.429068 7.498140 0.000000 44 H 5.515667 4.167306 9.335140 0.000000 45 H 11.601653 9.297630 2.271451 10.387148 0.000000 46 H 8.400228 7.998368 4.771054 7.636259 4.294261 47 H 13.148895 11.253835 4.707480 11.655103 2.462726 48 H 10.447402 10.229766 6.321800 9.306296 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4472925116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003284 -0.000001842 2 9 0.000000298 -0.000002402 -0.000000546 3 9 -0.000000018 0.000001258 -0.000000282 4 8 -0.000000257 0.000001460 0.000000620 5 7 -0.000000135 -0.000001195 0.000002707 6 7 0.000000007 -0.000000273 -0.000001134 7 7 -0.000000341 0.000000179 0.000003665 8 7 -0.000000276 -0.000001493 0.000004681 9 7 -0.000000359 0.000002723 0.000000151 10 6 0.000000009 0.000000124 -0.000000095 11 6 0.000000185 -0.000000369 -0.000001660 12 6 0.000000089 -0.000001349 0.000001219 13 6 -0.000000003 0.000000317 0.000000110 14 6 0.000000099 0.000001000 -0.000002814 15 6 0.000000179 -0.000000964 -0.000001733 16 6 0.000000153 -0.000000873 -0.000000482 17 6 -0.000000217 0.000001907 0.000000194 18 6 0.000000366 -0.000001067 -0.000001219 19 6 0.000000096 -0.000000612 -0.000000473 20 6 -0.000000137 0.000002214 0.000000108 21 6 -0.000000027 -0.000001719 0.000003533 22 6 0.000000318 -0.000002657 -0.000001735 23 6 -0.000000238 0.000000922 -0.000000204 24 6 0.000000094 -0.000000389 -0.000001007 25 6 -0.000000075 0.000000183 0.000004943 26 6 0.000000097 -0.000001044 -0.000001381 27 6 -0.000000037 0.000001278 -0.000000462 28 6 -0.000000003 -0.000000370 -0.000000907 29 6 -0.000000277 0.000002056 -0.000000193 30 6 -0.000000169 0.000001295 -0.000000448 31 6 0.000000097 0.000002120 -0.000000248 32 1 0.000000237 -0.000001426 -0.000002057 33 1 0.000000048 -0.000001408 0.000001545 34 1 0.000000147 -0.000002576 0.000000815 35 1 -0.000000046 0.000001997 -0.000002363 36 1 0.000000017 0.000001457 -0.000002925 37 1 0.000000196 0.000000643 -0.000004044 38 1 -0.000000253 0.000001510 0.000001734 39 1 -0.000000287 0.000002903 0.000000447 40 1 0.000000190 -0.000001610 -0.000000730 41 1 -0.000000347 0.000003440 0.000000301 42 1 0.000000086 -0.000003177 0.000002944 43 1 0.000000438 -0.000003730 -0.000001602 44 1 -0.000000474 0.000001017 0.000005762 45 1 0.000000334 -0.000002320 -0.000001632 46 1 -0.000000163 0.000001915 -0.000000303 47 1 0.000000178 -0.000000946 -0.000001163 48 1 -0.000000291 0.000003335 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005762 RMS 0.000001584 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 0.000000050 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 16 110 DE= 2.96D-11 DEPred=-3.06D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00276 0.00350 0.00496 0.00605 Eigenvalues --- 0.00929 0.01027 0.01268 0.01452 0.01512 Eigenvalues --- 0.01679 0.01866 0.01962 0.02094 0.02107 Eigenvalues --- 0.02147 0.02155 0.02184 0.02187 0.02199 Eigenvalues --- 0.02205 0.02211 0.02218 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02284 0.02338 0.02498 Eigenvalues --- 0.02508 0.02734 0.02807 0.03135 0.04051 Eigenvalues --- 0.04895 0.05123 0.05210 0.05511 0.05630 Eigenvalues --- 0.05648 0.05747 0.06086 0.06659 0.07012 Eigenvalues --- 0.07790 0.08290 0.08347 0.09268 0.12563 Eigenvalues --- 0.14466 0.14709 0.15813 0.15942 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16013 Eigenvalues --- 0.16020 0.16083 0.16215 0.16261 0.17131 Eigenvalues --- 0.17815 0.19679 0.20463 0.21526 0.22027 Eigenvalues --- 0.22479 0.22744 0.23416 0.23993 0.24048 Eigenvalues --- 0.24341 0.24599 0.24909 0.24969 0.25041 Eigenvalues --- 0.25294 0.25728 0.25971 0.26931 0.27843 Eigenvalues --- 0.28207 0.29069 0.29549 0.30805 0.31587 Eigenvalues --- 0.32701 0.33005 0.33827 0.34144 0.34459 Eigenvalues --- 0.34566 0.34578 0.34662 0.34970 0.35230 Eigenvalues --- 0.35445 0.35476 0.35514 0.35554 0.35634 Eigenvalues --- 0.35671 0.35720 0.35925 0.36098 0.36266 Eigenvalues --- 0.37090 0.39812 0.40569 0.42429 0.42569 Eigenvalues --- 0.43088 0.43266 0.44572 0.45981 0.46389 Eigenvalues --- 0.46746 0.46868 0.47384 0.47551 0.47642 Eigenvalues --- 0.48059 0.48822 0.49937 0.50611 0.52684 Eigenvalues --- 0.53152 0.53271 0.54732 0.56884 0.60856 Eigenvalues --- 0.63656 0.65841 1.29282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.66546473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50925 0.49075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A45 2.00323 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 -0.00000 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-3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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=-2.411305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560161 2.612002 2 9 0 -3.552202 -0.911008 1.745674 3 9 0 -6.943086 -0.983041 -1.477771 4 8 0 -0.785014 0.298107 -1.230250 5 7 0 -2.192964 2.003647 0.778987 6 7 0 1.566527 -1.041459 0.239808 7 7 0 -1.985862 2.739932 -0.332080 8 7 0 -3.815911 3.469130 0.763744 9 7 0 8.688765 0.796635 -1.724831 10 6 0 -1.505400 -0.183554 -0.122301 11 6 0 -0.869000 -1.543439 0.285285 12 6 0 -1.378999 0.831674 1.039032 13 6 0 -2.976903 -0.398793 -0.489385 14 6 0 -0.780949 -2.493055 -0.912050 15 6 0 0.495675 -1.356673 0.897390 16 6 0 -3.934026 -0.757203 0.457721 17 6 0 -3.423590 -0.245677 -1.802502 18 6 0 2.664841 -0.936511 1.069396 19 6 0 -5.270650 -0.959310 0.161986 20 6 0 -4.756613 -0.439935 -2.153048 21 6 0 -3.293445 2.441155 1.410241 22 6 0 2.410083 -1.179625 2.391556 23 6 0 -5.655606 -0.793380 -1.159897 24 6 0 3.969115 -0.574429 0.483281 25 6 0 -2.982690 3.607686 -0.296136 26 6 0 5.153932 -0.668130 1.225141 27 6 0 4.027179 -0.126980 -0.842669 28 6 0 6.370078 -0.314374 0.662817 29 6 0 5.239193 0.227757 -1.415794 30 6 0 6.414206 0.136030 -0.662023 31 6 0 7.674186 0.501996 -1.251066 32 1 0 -1.523728 -1.975477 1.049592 33 1 0 -0.333103 1.138587 1.117506 34 1 0 -1.706371 0.406869 1.987923 35 1 0 -0.117203 -2.072696 -1.668198 36 1 0 -1.769035 -2.648678 -1.351122 37 1 0 -0.384597 -3.459337 -0.593053 38 1 0 -1.019292 1.235582 -1.346989 39 1 0 -2.698149 0.024308 -2.560908 40 1 0 -5.980147 -1.232931 0.932602 41 1 0 -5.100891 -0.322053 -3.173274 42 1 0 -3.660501 1.989076 2.321195 43 1 0 3.088544 -1.148535 3.231063 44 1 0 -3.105037 4.364397 -1.057525 45 1 0 5.132293 -1.031929 2.246724 46 1 0 3.108876 -0.059789 -1.414069 47 1 0 7.285562 -0.389961 1.238593 48 1 0 5.282058 0.576372 -2.441542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437717 0.000000 3 F 8.732993 4.679090 0.000000 4 O 4.536164 4.239742 6.294796 0.000000 5 N 4.972951 3.358158 6.047886 2.988014 0.000000 6 N 2.561388 5.337231 8.681417 3.079814 4.867973 7 N 5.886535 4.483285 6.304538 2.865529 1.348880 8 N 7.040639 4.496591 5.884339 4.818478 2.186739 9 N 9.346850 12.837513 15.734772 9.499770 11.231119 10 C 3.803265 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568461 2.873864 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827551 14 C 3.954425 4.152856 6.369624 2.809244 5.007366 15 C 1.745486 4.159749 7.817682 2.984177 4.305178 16 C 5.219132 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638404 18 C 2.535674 6.253769 9.939944 4.325986 5.685696 19 C 6.529109 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143653 4.597849 21 C 5.815146 3.378826 5.778029 4.225764 1.341996 22 C 1.715946 6.003179 10.123838 5.050725 5.824229 23 C 7.474324 3.588939 1.339634 4.991889 4.855154 24 C 3.982022 7.633947 11.094540 5.128280 6.686191 25 C 7.007689 4.991185 6.177036 4.081135 2.086264 26 C 4.701166 8.725063 12.399304 6.498742 7.830347 27 C 4.971838 8.047437 11.021928 4.846454 6.771966 28 C 6.076208 9.999010 13.500725 7.426586 8.872002 29 C 6.289646 9.411711 12.242459 6.027475 7.950335 30 C 6.757450 10.306435 13.428887 7.223429 8.924567 31 C 8.191464 11.705077 14.694263 8.461682 10.185123 32 H 2.791064 2.394229 6.061513 3.303417 4.044074 33 H 3.270018 3.867562 7.411386 2.534283 2.078944 34 H 3.209293 2.280916 6.431646 3.349234 2.061067 35 H 4.397426 4.980287 6.914932 2.501694 5.187877 36 H 4.821209 3.973579 5.437020 3.109091 5.134317 37 H 3.894848 4.690133 7.066013 3.832067 5.915816 38 H 5.159972 4.537405 6.326984 0.973331 2.546999 39 H 6.416328 4.488972 4.495267 2.346423 3.915086 40 H 6.945635 2.580627 2.607604 5.831930 4.984153 41 H 8.321791 5.190506 2.589462 4.773545 5.430036 42 H 5.669828 2.958621 5.834466 4.872429 2.128915 43 H 2.452487 6.808988 11.083055 6.082808 6.621424 44 H 7.964816 5.990641 6.595629 4.684769 3.126946 45 H 4.427670 8.699778 12.636813 6.990913 8.064017 46 H 4.900798 7.421490 10.094473 3.914621 6.097276 47 H 6.778662 10.862125 14.497751 8.467752 9.786882 48 H 7.115441 9.888844 12.361827 6.193062 8.263467 6 7 8 9 10 6 N 0.000000 7 N 5.219717 0.000000 8 N 7.042056 2.254249 0.000000 9 N 7.613454 10.939096 13.026978 0.000000 10 C 3.209963 2.970122 4.411987 10.365804 0.000000 11 C 2.487135 4.469428 5.834300 10.043276 1.555770 12 C 3.580993 2.426866 3.601457 10.440309 1.547696 13 C 4.646236 3.295224 4.151516 11.791658 1.531796 14 C 2.990744 5.401141 6.896877 10.057741 2.546041 15 C 1.295568 4.944876 6.472712 8.867892 2.533827 16 C 5.512203 4.080329 4.239043 12.903985 2.561977 17 C 5.450282 3.625336 4.532033 12.157368 2.550762 18 C 1.380407 6.091749 7.842400 6.862883 4.402045 19 C 6.838114 4.971753 4.699943 14.195376 3.854831 20 C 6.787466 4.593967 4.967230 13.508911 3.841881 21 C 6.092442 2.198801 1.321991 12.494258 3.526314 22 C 2.315317 6.488872 7.938746 7.763511 4.758428 23 C 7.360701 5.161065 5.025322 14.443278 4.321192 24 C 2.459640 6.863786 8.776996 5.388012 5.521760 25 C 6.526650 1.322102 1.355286 12.089915 4.072604 26 C 3.738948 8.063280 9.888776 4.831451 6.811543 27 C 2.839514 6.681059 8.776481 4.833390 5.579566 28 C 4.876648 8.952114 10.866437 3.508777 7.915597 29 C 4.223791 7.725729 9.861632 3.509797 6.879814 30 C 5.069495 8.800586 10.853463 2.596070 7.944407 31 C 6.473674 9.958384 12.036846 1.157859 9.274098 32 H 3.328335 4.935349 5.914352 10.939700 2.141181 33 H 3.021846 2.719782 4.205535 9.465195 2.158578 34 H 3.983142 3.302077 3.914870 11.045150 2.200462 35 H 2.745703 5.332774 7.092715 9.261822 2.808157 36 H 4.029911 5.488404 6.788956 11.017052 2.767009 37 H 3.216624 6.408049 7.849742 10.085639 3.494075 38 H 3.793323 2.056056 4.155118 9.725318 1.936520 39 H 5.212229 3.584639 4.916248 11.443659 2.722620 40 H 7.580825 5.773853 5.178977 15.045201 4.715652 41 H 7.524702 5.210714 5.614655 13.910574 4.717539 42 H 6.390472 3.226154 2.154151 13.049775 3.916050 43 H 3.357917 7.318864 8.664986 7.727034 5.768931 44 H 7.261533 2.101835 2.150317 12.339692 4.910941 45 H 4.091759 8.458445 10.125666 5.636079 7.098661 46 H 2.465325 5.913162 8.071480 5.653778 4.793279 47 H 5.842036 9.910729 11.762685 3.486957 8.898070 48 H 4.859238 7.871053 10.070498 3.488244 7.212902 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063788 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851150 4.491651 17 C 3.545275 3.662698 1.395439 3.581503 4.887164 18 C 3.670316 4.413620 5.877773 4.268773 2.216169 19 C 4.441952 4.372846 2.449436 4.864498 5.826596 20 C 4.719823 4.818158 2.436562 4.643412 6.142647 21 C 4.797963 2.528503 3.431338 6.004340 5.389244 22 C 3.914220 4.497976 6.158664 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168423 6.510605 24 C 4.938172 5.557726 7.015989 5.309537 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178057 26 C 6.158344 6.705463 8.314002 6.566639 4.720262 27 C 5.220268 5.804014 7.018252 5.359218 4.124496 28 C 7.352372 7.842395 9.418108 7.639637 5.970764 29 C 6.583375 7.084586 8.291866 6.625609 5.510191 30 C 7.534129 8.006970 9.407911 7.664520 6.299916 31 C 8.917970 9.344164 10.716216 8.976333 7.720203 32 H 1.095212 2.810900 2.639338 2.160473 2.117562 33 H 2.858853 1.092818 3.454753 4.184314 2.638494 34 H 2.721005 1.089966 2.898344 4.204260 3.024624 35 H 2.159029 4.166124 3.517021 1.090422 2.733230 36 H 2.170126 4.240026 2.695092 1.092390 3.442963 37 H 2.162588 4.697373 4.012198 1.092042 2.723507 38 H 3.226432 2.446554 2.690522 3.761477 3.748619 39 H 3.728865 3.918108 2.132587 3.568123 4.905858 40 H 5.161323 5.044253 3.425975 5.658826 6.477100 41 H 5.600207 5.738214 3.423518 5.337441 6.997306 42 H 4.941262 2.861603 3.750811 6.231788 5.522233 43 H 4.949314 5.355854 7.154964 5.826328 3.494614 44 H 6.457982 4.455882 4.798664 7.242043 7.036865 45 H 6.334382 6.879568 8.581738 6.861427 4.839875 46 H 4.573020 5.191669 6.164955 4.615576 3.722038 47 H 8.290729 8.752533 10.406929 8.609115 6.866842 48 H 7.054410 7.519924 8.542383 6.965686 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629581 6.767130 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398107 4.190194 6.857549 4.126820 4.810257 22 C 6.645741 7.245283 1.368252 8.000824 8.518339 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905296 7.744997 1.475048 9.253358 9.116285 25 C 4.530518 4.160761 7.376246 5.128556 4.793553 26 C 9.120738 9.105986 2.508358 10.482700 10.472972 27 C 8.091291 7.513277 2.483405 9.388915 8.886509 28 C 10.315655 10.099429 3.779040 11.669333 11.478158 29 C 9.414253 8.684325 3.762842 10.693705 10.045173 30 C 10.446895 9.911036 4.266837 11.764975 11.284595 31 C 11.800683 11.136594 5.705031 13.103469 12.499022 32 H 2.764787 3.838767 4.315547 3.982445 4.802743 33 H 4.122619 4.471437 3.646370 5.449180 5.723259 34 H 2.942622 4.212123 4.664318 4.231380 5.212359 35 H 4.562696 3.779978 4.065108 5.580969 4.942177 36 H 3.396584 2.952238 5.333824 4.171902 3.800954 37 H 4.583024 4.585396 4.292721 5.540193 5.537589 38 H 3.965331 2.860467 4.912203 5.016832 4.174285 39 H 3.354143 1.083668 6.547056 3.872909 2.149220 40 H 2.153703 3.871879 8.651150 1.082637 3.412787 41 H 3.838627 2.167530 8.870423 3.399835 1.083183 42 H 3.330074 4.696288 7.080679 3.993463 5.207725 43 H 7.560494 8.280086 2.212981 8.906805 9.541345 44 H 5.404996 4.680732 8.118800 5.875283 5.197064 45 H 9.245224 9.498293 2.735603 10.610025 10.839692 46 H 7.320687 6.546644 2.670844 8.573771 7.909268 47 H 11.252724 11.133509 4.656007 12.615138 12.510783 48 H 9.752967 8.767693 4.633069 10.977082 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758953 8.821413 0.000000 24 C 7.918194 2.537392 9.766434 0.000000 25 C 2.090236 7.695715 5.221105 8.150164 0.000000 26 C 9.003338 3.025039 11.070239 1.401045 9.316733 27 C 8.078518 3.766069 9.710872 1.400616 7.961450 28 C 10.076471 4.406672 12.172461 2.421670 10.187071 29 C 9.256972 4.947778 10.945540 2.421381 8.959739 30 C 10.190504 5.204642 12.115777 2.791943 10.024367 31 C 11.451280 6.618710 13.392896 4.230153 11.141194 32 H 4.771646 4.231916 4.832351 5.696926 5.925476 33 H 3.247461 3.810825 6.103122 4.673944 3.887819 34 H 2.644019 4.430020 5.190936 5.952986 4.134143 35 H 6.319822 4.864807 5.706919 4.855066 6.508479 36 H 5.987934 5.799205 4.310931 6.371335 6.459724 37 H 6.876801 4.681368 5.933984 5.332541 7.535320 38 H 3.771935 5.618768 5.064296 5.613398 3.253629 39 H 4.686742 7.215981 3.373129 7.353774 4.248618 40 H 4.576616 8.516299 2.162656 9.981149 5.824613 41 H 5.648964 9.387092 2.140922 9.782592 5.311077 42 H 1.081176 6.848183 4.882674 8.255939 3.151150 43 H 7.545267 1.079838 9.791161 2.941991 8.480723 44 H 3.134362 8.546864 5.754872 8.764115 1.080414 45 H 9.151780 2.730059 11.315509 2.161485 9.687369 46 H 7.431094 4.028042 8.798801 2.145881 7.197730 47 H 10.952628 5.071803 13.167738 3.406368 11.125357 48 H 9.583992 5.889873 11.097356 3.406282 9.060777 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806696 6.148996 8.075954 7.527913 8.390404 33 H 5.777834 4.945301 6.873898 6.188514 7.049683 34 H 6.985787 6.416451 8.216151 7.736811 8.546306 35 H 6.174875 4.652226 7.114081 5.834961 6.967795 36 H 7.647691 6.341418 8.703453 7.575838 8.671499 37 H 6.463123 5.534499 7.556033 6.774849 7.691238 38 H 6.953320 5.251455 7.813096 6.339486 7.545534 39 H 8.744645 6.943001 9.630153 8.022099 9.308773 40 H 11.152233 10.223565 12.387275 11.555179 12.571272 41 H 11.163656 9.422921 12.095404 10.502779 11.794647 42 H 9.271262 8.578353 10.424424 9.811824 10.669259 43 H 2.918962 4.303476 4.249727 5.302146 5.278850 44 H 9.937176 8.431318 10.706460 9.320211 10.423603 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374488 3.334606 0.000000 34 H 9.924462 2.566982 1.782948 0.000000 35 H 8.216372 3.061722 4.256653 4.694775 0.000000 36 H 9.955459 2.505355 4.743353 4.526534 1.777876 37 H 9.003838 2.489526 4.906075 4.832812 1.774883 38 H 8.724901 4.038435 2.560077 3.504351 3.444073 39 H 10.465620 4.291167 4.512847 4.671385 3.443201 40 H 13.936254 4.519373 6.127593 4.697638 6.468653 41 H 12.945135 5.776029 6.578455 6.220293 5.492463 42 H 11.976960 4.679792 3.639200 2.536350 6.705833 43 H 6.621317 5.168723 4.626632 5.191907 5.927364 44 H 11.451954 6.865456 4.777052 5.185850 7.122937 45 H 4.587884 6.828325 5.988057 6.993172 6.630763 46 H 4.602633 5.585741 4.437589 5.914213 3.811031 47 H 2.673017 8.952830 7.771433 9.058217 8.129081 48 H 2.673021 8.063415 6.671802 8.275689 6.063632 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955958 4.797240 0.000000 39 H 3.077611 4.621770 2.399864 0.000000 40 H 4.995317 6.212462 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735082 2.503623 4.296627 42 H 6.210661 6.993539 4.582500 5.349894 4.205981 43 H 6.844189 5.659185 6.596733 8.270932 9.355811 44 H 7.145230 8.296224 3.771420 4.611084 6.599769 45 H 7.949007 6.662786 7.476521 9.249042 11.191677 46 H 5.522710 4.943212 4.327153 5.919784 9.460098 47 H 9.684738 8.462111 8.848628 10.690290 13.295987 48 H 7.829934 7.198252 6.429589 8.000170 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132310 0.000000 43 H 10.429068 7.498138 0.000000 44 H 5.515672 4.167306 9.335141 0.000000 45 H 11.601654 9.297593 2.271438 10.387107 0.000000 46 H 8.400230 7.998406 4.771062 7.636311 4.294261 47 H 13.148894 11.253805 4.707476 11.655068 2.462725 48 H 10.447403 10.229797 6.321808 9.306341 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470893539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000334 -0.000003160 -0.000001864 2 9 0.000000261 -0.000002418 -0.000000587 3 9 -0.000000077 0.000001242 -0.000000290 4 8 -0.000000156 0.000001412 0.000000584 5 7 -0.000000117 -0.000001139 0.000002787 6 7 0.000000023 -0.000000224 -0.000001178 7 7 -0.000000217 0.000000253 0.000003696 8 7 -0.000000224 -0.000001273 0.000004740 9 7 -0.000000243 0.000002734 0.000000099 10 6 0.000000038 0.000000015 0.000000046 11 6 0.000000175 -0.000000429 -0.000001604 12 6 0.000000102 -0.000001374 0.000001298 13 6 0.000000005 0.000000364 -0.000000052 14 6 0.000000091 0.000001029 -0.000002814 15 6 0.000000302 -0.000001026 -0.000001680 16 6 0.000000071 -0.000000896 -0.000000323 17 6 -0.000000228 0.000001902 0.000000162 18 6 0.000000135 -0.000001088 -0.000001504 19 6 0.000000080 -0.000000625 -0.000000458 20 6 -0.000000218 0.000002219 0.000000147 21 6 -0.000000013 -0.000001981 0.000003459 22 6 0.000000379 -0.000002738 -0.000001569 23 6 -0.000000072 0.000000959 -0.000000257 24 6 0.000000076 -0.000000316 -0.000001030 25 6 -0.000000310 0.000000121 0.000004834 26 6 0.000000208 -0.000001088 -0.000001278 27 6 -0.000000068 0.000001302 -0.000000513 28 6 0.000000101 -0.000000331 -0.000001008 29 6 -0.000000183 0.000002084 -0.000000166 30 6 -0.000000083 0.000001275 -0.000000447 31 6 -0.000000234 0.000002075 -0.000000105 32 1 0.000000255 -0.000001400 -0.000002116 33 1 0.000000013 -0.000001412 0.000001539 34 1 0.000000182 -0.000002562 0.000000789 35 1 -0.000000042 0.000001990 -0.000002382 36 1 0.000000039 0.000001474 -0.000002910 37 1 0.000000189 0.000000670 -0.000004043 38 1 -0.000000267 0.000001524 0.000001727 39 1 -0.000000293 0.000002884 0.000000457 40 1 0.000000192 -0.000001613 -0.000000711 41 1 -0.000000333 0.000003439 0.000000308 42 1 0.000000096 -0.000003131 0.000002926 43 1 0.000000478 -0.000003716 -0.000001561 44 1 -0.000000453 0.000001019 0.000005765 45 1 0.000000326 -0.000002355 -0.000001686 46 1 -0.000000145 0.000001938 -0.000000284 47 1 0.000000152 -0.000000975 -0.000001174 48 1 -0.000000326 0.000003346 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001583 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 0.000000023 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 16 111 DE= -5.87D-11 DEPred=-2.41D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00165 0.00268 0.00347 0.00492 0.00602 Eigenvalues --- 0.00930 0.01026 0.01265 0.01451 0.01512 Eigenvalues --- 0.01680 0.01866 0.01961 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02184 0.02187 0.02199 Eigenvalues --- 0.02205 0.02211 0.02217 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02284 0.02338 0.02497 Eigenvalues --- 0.02508 0.02735 0.02807 0.03091 0.04052 Eigenvalues --- 0.04893 0.05056 0.05207 0.05455 0.05617 Eigenvalues --- 0.05646 0.05741 0.06069 0.06625 0.06992 Eigenvalues --- 0.07805 0.08297 0.08361 0.09267 0.12562 Eigenvalues --- 0.14422 0.14500 0.15771 0.15937 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16020 0.16083 0.16213 0.16263 0.17130 Eigenvalues --- 0.17807 0.19596 0.20365 0.21471 0.22028 Eigenvalues --- 0.22468 0.22716 0.23413 0.23970 0.24035 Eigenvalues --- 0.24337 0.24589 0.24913 0.24967 0.25051 Eigenvalues --- 0.25293 0.25726 0.25970 0.26938 0.27825 Eigenvalues --- 0.28154 0.29072 0.29551 0.30694 0.31590 Eigenvalues --- 0.32640 0.32979 0.33860 0.34145 0.34446 Eigenvalues --- 0.34562 0.34578 0.34653 0.34969 0.35219 Eigenvalues --- 0.35415 0.35475 0.35512 0.35555 0.35634 Eigenvalues --- 0.35673 0.35719 0.35923 0.36103 0.36262 Eigenvalues --- 0.37078 0.39789 0.40589 0.42395 0.42552 Eigenvalues --- 0.43095 0.43223 0.44566 0.45934 0.46385 Eigenvalues --- 0.46746 0.46862 0.47374 0.47554 0.47641 Eigenvalues --- 0.48051 0.48787 0.49949 0.50568 0.52644 Eigenvalues --- 0.53125 0.53223 0.54729 0.56885 0.60837 Eigenvalues --- 0.63662 0.65936 1.29194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.38861137D-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= 1.64728146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.784482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560156 2.612005 2 9 0 -3.552206 -0.911011 1.745671 3 9 0 -6.943080 -0.983044 -1.477784 4 8 0 -0.785011 0.298114 -1.230243 5 7 0 -2.192971 2.003648 0.778995 6 7 0 1.566528 -1.041455 0.239811 7 7 0 -1.985865 2.739937 -0.332069 8 7 0 -3.815925 3.469122 0.763744 9 7 0 8.688768 0.796619 -1.724842 10 6 0 -1.505400 -0.183550 -0.122296 11 6 0 -0.868998 -1.543434 0.285290 12 6 0 -1.379004 0.831677 1.039040 13 6 0 -2.976902 -0.398790 -0.489385 14 6 0 -0.780948 -2.493050 -0.912045 15 6 0 0.495677 -1.356668 0.897393 16 6 0 -3.934027 -0.757204 0.457718 17 6 0 -3.423585 -0.245673 -1.802503 18 6 0 2.664843 -0.936508 1.069397 19 6 0 -5.270649 -0.959314 0.161979 20 6 0 -4.756606 -0.439932 -2.153053 21 6 0 -3.293459 2.441148 1.410242 22 6 0 2.410086 -1.179622 2.391557 23 6 0 -5.655601 -0.793381 -1.159905 24 6 0 3.969118 -0.574429 0.483280 25 6 0 -2.982698 3.607685 -0.296129 26 6 0 5.153934 -0.668125 1.225140 27 6 0 4.027181 -0.126988 -0.842673 28 6 0 6.370080 -0.314372 0.662814 29 6 0 5.239196 0.227745 -1.415801 30 6 0 6.414209 0.136023 -0.662029 31 6 0 7.674188 0.501984 -1.251075 32 1 0 -1.523726 -1.975473 1.049597 33 1 0 -0.333109 1.138592 1.117516 34 1 0 -1.706378 0.406869 1.987928 35 1 0 -0.117204 -2.072690 -1.668194 36 1 0 -1.769034 -2.648675 -1.351116 37 1 0 -0.384594 -3.459331 -0.593049 38 1 0 -1.019291 1.235589 -1.346980 39 1 0 -2.698142 0.024315 -2.560906 40 1 0 -5.980148 -1.232937 0.932591 41 1 0 -5.100882 -0.322049 -3.173280 42 1 0 -3.660518 1.989064 2.321192 43 1 0 3.088549 -1.148533 3.231064 44 1 0 -3.105044 4.364399 -1.057517 45 1 0 5.132296 -1.031916 2.246726 46 1 0 3.108878 -0.059800 -1.414073 47 1 0 7.285564 -0.389956 1.238590 48 1 0 5.282060 0.576354 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536161 4.239742 6.294796 0.000000 5 N 4.972952 3.358157 6.047885 2.988015 0.000000 6 N 2.561388 5.337234 8.681415 3.079812 4.867978 7 N 5.886534 4.483286 6.304540 2.865530 1.348880 8 N 7.040642 4.496587 5.884329 4.818476 2.186739 9 N 9.346850 12.837519 15.734767 9.499770 11.231134 10 C 3.803265 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386461 3.818172 12 C 3.568462 2.873865 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827551 14 C 3.954424 4.152852 6.369619 2.809246 5.007366 15 C 1.745486 4.159752 7.817683 2.984175 4.305179 16 C 5.219137 1.352134 3.584909 3.725481 3.279755 17 C 6.216645 3.612307 3.610541 2.754134 3.638404 18 C 2.535674 6.253775 9.939944 4.325983 5.685702 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368812 4.107621 2.351941 4.143653 4.597849 21 C 5.815150 3.378821 5.778021 4.225762 1.341996 22 C 1.715946 6.003187 10.123841 5.050721 5.824234 23 C 7.474328 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633952 11.094539 5.128278 6.686200 25 C 7.007689 4.991183 6.177032 4.081134 2.086264 26 C 4.701166 8.725069 12.399303 6.498738 7.830354 27 C 4.971838 8.047442 11.021925 4.846454 6.771980 28 C 6.076208 9.999016 13.500723 7.426583 8.872010 29 C 6.289646 9.411717 12.242454 6.027475 7.950350 30 C 6.757451 10.306441 13.428884 7.223428 8.924580 31 C 8.191464 11.705083 14.694258 8.461681 10.185137 32 H 2.791064 2.394229 6.061516 3.303417 4.044072 33 H 3.270016 3.867562 7.411386 2.534283 2.078944 34 H 3.209296 2.280916 6.431646 3.349234 2.061067 35 H 4.397426 4.980283 6.914924 2.501696 5.187878 36 H 4.821209 3.973571 5.437014 3.109096 5.134316 37 H 3.894848 4.690130 7.066010 3.832068 5.915816 38 H 5.159969 4.537405 6.326984 0.973331 2.547000 39 H 6.416327 4.488972 4.495267 2.346423 3.915085 40 H 6.945642 2.580627 2.607603 5.831931 4.984153 41 H 8.321793 5.190506 2.589462 4.773545 5.430035 42 H 5.669834 2.958613 5.834454 4.872426 2.128915 43 H 2.452486 6.808996 11.083060 6.082805 6.621430 44 H 7.964816 5.990640 6.595627 4.684768 3.126946 45 H 4.427670 8.699784 12.636814 6.990909 8.064020 46 H 4.900799 7.421495 10.094468 3.914623 6.097292 47 H 6.778662 10.862131 14.497750 8.467748 9.786889 48 H 7.115442 9.888849 12.361821 6.193064 8.263484 6 7 8 9 10 6 N 0.000000 7 N 5.219720 0.000000 8 N 7.042061 2.254249 0.000000 9 N 7.613454 10.939108 13.026998 0.000000 10 C 3.209963 2.970123 4.411984 10.365806 0.000000 11 C 2.487135 4.469429 5.834296 10.043275 1.555769 12 C 3.580998 2.426866 3.601457 10.440320 1.547696 13 C 4.646235 3.295225 4.151510 11.791658 1.531796 14 C 2.990743 5.401144 6.896872 10.057737 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512204 4.080330 4.239036 12.903987 2.561977 17 C 5.450279 3.625338 4.532025 12.157364 2.550762 18 C 1.380407 6.091752 7.842408 6.862883 4.402046 19 C 6.838114 4.971755 4.699934 14.195377 3.854831 20 C 6.787463 4.593970 4.967221 13.508905 3.841881 21 C 6.092447 2.198801 1.321991 12.494278 3.526311 22 C 2.315317 6.488873 7.938754 7.763511 4.758429 23 C 7.360700 5.161067 5.025312 14.443275 4.321192 24 C 2.459640 6.863792 8.777007 5.388012 5.521762 25 C 6.526653 1.322102 1.355286 12.089931 4.072603 26 C 3.738948 8.063283 9.888785 4.831451 6.811544 27 C 2.839513 6.681070 8.776497 4.833390 5.579569 28 C 4.876648 8.952118 10.866449 3.508777 7.915598 29 C 4.223790 7.725742 9.861651 3.509797 6.879817 30 C 5.069495 8.800596 10.853480 2.596070 7.944409 31 C 6.473674 9.958395 12.036865 1.157859 9.274100 32 H 3.328335 4.935349 5.914347 10.939700 2.141181 33 H 3.021853 2.719781 4.205536 9.465210 2.158578 34 H 3.983148 3.302077 3.914870 11.045163 2.200462 35 H 2.745702 5.332777 7.092711 9.261818 2.808156 36 H 4.029911 5.488407 6.788949 11.017048 2.767010 37 H 3.216622 6.408051 7.849738 10.085632 3.494075 38 H 3.793322 2.056058 4.155116 9.725321 1.936520 39 H 5.212225 3.584641 4.916242 11.443652 2.722620 40 H 7.580826 5.773854 5.178969 15.045203 4.715652 41 H 7.524699 5.210716 5.614646 13.910565 4.717539 42 H 6.390478 3.226154 2.154151 13.049796 3.916046 43 H 3.357917 7.318866 8.664996 7.727035 5.768932 44 H 7.261536 2.101835 2.150317 12.339707 4.910940 45 H 4.091760 8.458444 10.125672 5.636079 7.098661 46 H 2.465324 5.913178 8.071498 5.653778 4.793283 47 H 5.842036 9.910732 11.762696 3.486957 8.898071 48 H 4.859237 7.871070 10.070519 3.488244 7.212906 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545275 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413626 5.877774 4.268772 2.216169 19 C 4.441951 4.372847 2.449436 4.864493 5.826598 20 C 4.719823 4.818158 2.436562 4.643409 6.142646 21 C 4.797960 2.528503 3.431332 6.004335 5.389246 22 C 3.914220 4.497980 6.158666 4.777194 2.434920 23 C 5.055960 5.075969 2.789396 5.168419 6.510606 24 C 4.938172 5.557734 7.015990 5.309535 3.584436 25 C 5.598197 3.472857 4.011138 6.515062 6.178057 26 C 6.158344 6.705469 8.314002 6.566639 4.720262 27 C 5.220268 5.804026 7.018252 5.359214 4.124496 28 C 7.352372 7.842402 9.418108 7.639635 5.970764 29 C 6.583374 7.084598 8.291866 6.625604 5.510191 30 C 7.534129 8.006980 9.407911 7.664516 6.299916 31 C 8.917970 9.344175 10.716216 8.976330 7.720203 32 H 1.095212 2.810897 2.639340 2.160473 2.117562 33 H 2.858854 1.092818 3.454753 4.184316 2.638496 34 H 2.721004 1.089966 2.898344 4.204259 3.024628 35 H 2.159029 4.166126 3.517017 1.090422 2.733230 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761479 3.748618 39 H 3.728866 3.918108 2.132587 3.568123 4.905856 40 H 5.161323 5.044253 3.425975 5.658820 6.477102 41 H 5.600207 5.738214 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750803 6.231781 5.522235 43 H 4.949314 5.355859 7.154966 5.826327 3.494614 44 H 6.457981 4.455882 4.798662 7.242043 7.036864 45 H 6.334383 6.879571 8.581738 6.861428 4.839876 46 H 4.573019 5.191683 6.164955 4.615570 3.722037 47 H 8.290729 8.752539 10.406929 8.609115 6.866842 48 H 7.054409 7.519938 8.542383 6.965680 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190187 6.857558 4.126813 4.810249 22 C 6.645746 7.245283 1.368252 8.000828 8.518339 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905299 7.744994 1.475048 9.253360 9.116282 25 C 4.530516 4.160758 7.376251 5.128554 4.793550 26 C 9.120741 9.105983 2.508358 10.482702 10.472969 27 C 8.091293 7.513273 2.483405 9.388916 8.886504 28 C 10.315657 10.099425 3.779040 11.669335 11.478154 29 C 9.414255 8.684321 3.762842 10.693705 10.045167 30 C 10.446897 9.911032 4.266837 11.764976 11.284590 31 C 11.800686 11.136590 5.705031 13.103470 12.499017 32 H 2.764788 3.838769 4.315547 3.982447 4.802746 33 H 4.122619 4.471436 3.646378 5.449180 5.723259 34 H 2.942623 4.212123 4.664326 4.231380 5.212360 35 H 4.562691 3.779972 4.065108 5.580963 4.942170 36 H 3.396577 2.952238 5.333823 4.171895 3.800952 37 H 4.583021 4.585395 4.292719 5.540189 5.537588 38 H 3.965330 2.860466 4.912202 5.016832 4.174285 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330064 4.696280 7.080689 3.993451 5.207715 43 H 7.560500 8.280087 2.212981 8.906811 9.541346 44 H 5.404994 4.680730 8.118803 5.875281 5.197062 45 H 9.245227 9.498291 2.735604 10.610028 10.839690 46 H 7.320689 6.546640 2.670844 8.573770 7.909262 47 H 11.252726 11.133505 4.656007 12.615140 12.510780 48 H 9.752968 8.767689 4.633069 10.977081 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758945 8.821416 0.000000 24 C 7.918206 2.537392 9.766433 0.000000 25 C 2.090236 7.695719 5.221102 8.150172 0.000000 26 C 9.003349 3.025039 11.070239 1.401045 9.316738 27 C 8.078534 3.766069 9.710870 1.400616 7.961464 28 C 10.076484 4.406672 12.172460 2.421670 10.187079 29 C 9.256990 4.947778 10.945537 2.421381 8.959754 30 C 10.190521 5.204643 12.115774 2.791943 10.024379 31 C 11.451299 6.618711 13.392892 4.230153 11.141208 32 H 4.771641 4.231916 4.832353 5.696926 5.925473 33 H 3.247463 3.810828 6.103122 4.673954 3.887820 34 H 2.644020 4.430028 5.190937 5.952996 4.134143 35 H 6.319818 4.864807 5.706912 4.855064 6.508478 36 H 5.987927 5.799204 4.310926 6.371334 6.459723 37 H 6.876796 4.681366 5.933981 5.332537 7.535319 38 H 3.771934 5.618766 5.064296 5.613398 3.253628 39 H 4.686737 7.215979 3.373129 7.353769 4.248615 40 H 4.576609 8.516305 2.162656 9.981152 5.824610 41 H 5.648956 9.387091 2.140922 9.782587 5.311074 42 H 1.081176 6.848194 4.882663 8.255953 3.151150 43 H 7.545278 1.079838 9.791165 2.941991 8.480728 44 H 3.134362 8.546866 5.754869 8.764122 1.080414 45 H 9.151788 2.730058 11.315509 2.161485 9.687370 46 H 7.431111 4.028043 8.798798 2.145881 7.197746 47 H 10.952641 5.071803 13.167737 3.406368 11.125363 48 H 9.584012 5.889874 11.097352 3.406282 9.060796 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806696 6.148996 8.075954 7.527912 8.390404 33 H 5.777841 4.945317 6.873907 6.188531 7.049696 34 H 6.985795 6.416464 8.216160 7.736824 8.546318 35 H 6.174875 4.652222 7.114080 5.834956 6.967792 36 H 7.647691 6.341414 8.703452 7.575834 8.671496 37 H 6.463122 5.534491 7.556030 6.774840 7.691232 38 H 6.953318 5.251459 7.813095 6.339490 7.545536 39 H 8.744640 6.942996 9.630147 8.022093 9.308767 40 H 11.152237 10.223567 12.387279 11.555181 12.571274 41 H 11.163652 9.422914 12.095398 10.502771 11.794639 42 H 9.271276 8.578370 10.424440 9.811843 10.669278 43 H 2.918962 4.303477 4.249727 5.302148 5.278851 44 H 9.937179 8.431331 10.706466 9.320225 10.423615 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374503 3.334603 0.000000 34 H 9.924475 2.566978 1.782948 0.000000 35 H 8.216369 3.061722 4.256657 4.694776 0.000000 36 H 9.955456 2.505355 4.743355 4.526532 1.777876 37 H 9.003832 2.489527 4.906076 4.832811 1.774883 38 H 8.724904 4.038435 2.560078 3.504352 3.444075 39 H 10.465613 4.291170 4.512847 4.671385 3.443198 40 H 13.936256 4.519375 6.127593 4.697639 6.468646 41 H 12.945127 5.776032 6.578454 6.220293 5.492456 42 H 11.976981 4.679785 3.639202 2.536350 6.705828 43 H 6.621319 5.168724 4.626636 5.191915 5.927364 44 H 11.451967 6.865454 4.777051 5.185850 7.122937 45 H 4.587884 6.828326 5.988060 6.993177 6.630766 46 H 4.602633 5.585740 4.437607 5.914227 3.811024 47 H 2.673017 8.952830 7.771441 9.058226 8.129081 48 H 2.673021 8.063414 6.671821 8.275704 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797242 0.000000 39 H 3.077615 4.621771 2.399863 0.000000 40 H 4.995309 6.212458 5.991675 4.955479 0.000000 41 H 4.453614 6.224428 4.735081 2.503623 4.296627 42 H 6.210651 6.993532 4.582499 5.349887 4.205970 43 H 6.844188 5.659183 6.596732 8.270930 9.355820 44 H 7.145231 8.296224 3.771419 4.611081 6.599767 45 H 7.949008 6.662787 7.476518 9.249038 11.191683 46 H 5.522704 4.943201 4.327160 5.919779 9.460099 47 H 9.684738 8.462109 8.848626 10.690284 13.295991 48 H 7.829929 7.198242 6.429595 8.000163 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429068 7.498152 0.000000 44 H 5.515670 4.167306 9.335144 0.000000 45 H 11.601650 9.297604 2.271436 10.387107 0.000000 46 H 8.400222 7.998423 4.771064 7.636327 4.294261 47 H 13.148888 11.253821 4.707475 11.655073 2.462725 48 H 10.447393 10.229818 6.321810 9.306360 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470042977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3564. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1345 233. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000436 -0.000003117 -0.000001823 2 9 0.000000234 -0.000002413 -0.000000600 3 9 -0.000000130 0.000001239 -0.000000305 4 8 -0.000000176 0.000001402 0.000000567 5 7 -0.000000085 -0.000001138 0.000002756 6 7 0.000000169 -0.000000158 -0.000001386 7 7 -0.000000279 0.000000170 0.000003614 8 7 -0.000000148 -0.000001147 0.000004792 9 7 -0.000000263 0.000002757 0.000000117 10 6 -0.000000013 -0.000000022 0.000000096 11 6 0.000000078 -0.000000410 -0.000001699 12 6 0.000000046 -0.000001398 0.000001297 13 6 -0.000000074 0.000000343 -0.000000022 14 6 0.000000073 0.000001022 -0.000002821 15 6 0.000000197 -0.000001123 -0.000001580 16 6 0.000000135 -0.000000873 -0.000000369 17 6 -0.000000173 0.000001901 0.000000218 18 6 0.000000169 -0.000001140 -0.000001261 19 6 0.000000067 -0.000000618 -0.000000476 20 6 -0.000000209 0.000002241 0.000000102 21 6 0.000000013 -0.000002014 0.000003472 22 6 0.000000389 -0.000002762 -0.000001571 23 6 -0.000000039 0.000000951 -0.000000163 24 6 0.000000091 -0.000000289 -0.000001011 25 6 -0.000000343 0.000000094 0.000004830 26 6 0.000000146 -0.000001148 -0.000001247 27 6 -0.000000132 0.000001290 -0.000000455 28 6 0.000000093 -0.000000368 -0.000000868 29 6 -0.000000252 0.000002114 -0.000000259 30 6 -0.000000116 0.000001271 -0.000000413 31 6 -0.000000052 0.000002102 -0.000000203 32 1 0.000000265 -0.000001413 -0.000002124 33 1 0.000000031 -0.000001377 0.000001542 34 1 0.000000193 -0.000002579 0.000000799 35 1 -0.000000022 0.000002001 -0.000002396 36 1 0.000000060 0.000001489 -0.000002884 37 1 0.000000203 0.000000673 -0.000004038 38 1 -0.000000237 0.000001546 0.000001735 39 1 -0.000000292 0.000002867 0.000000444 40 1 0.000000201 -0.000001610 -0.000000699 41 1 -0.000000338 0.000003441 0.000000288 42 1 0.000000099 -0.000003113 0.000002945 43 1 0.000000401 -0.000003696 -0.000001667 44 1 -0.000000460 0.000001027 0.000005761 45 1 0.000000334 -0.000002339 -0.000001753 46 1 -0.000000156 0.000001930 -0.000000316 47 1 0.000000185 -0.000000960 -0.000001169 48 1 -0.000000318 0.000003355 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 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 16 112 DE= 6.73D-11 DEPred=-1.78D-12 R=-3.77D+01 Trust test=-3.77D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00271 0.00360 0.00504 0.00625 Eigenvalues --- 0.00930 0.01029 0.01262 0.01451 0.01512 Eigenvalues --- 0.01680 0.01868 0.01964 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02181 0.02187 0.02199 Eigenvalues --- 0.02205 0.02211 0.02216 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02284 0.02340 0.02498 Eigenvalues --- 0.02508 0.02733 0.02807 0.03103 0.04051 Eigenvalues --- 0.04881 0.05038 0.05207 0.05449 0.05616 Eigenvalues --- 0.05647 0.05739 0.06050 0.06553 0.06999 Eigenvalues --- 0.07800 0.08299 0.08353 0.09265 0.12563 Eigenvalues --- 0.14433 0.14581 0.15792 0.15937 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16020 0.16084 0.16214 0.16262 0.17134 Eigenvalues --- 0.17813 0.19648 0.20380 0.21460 0.22023 Eigenvalues --- 0.22472 0.22728 0.23416 0.23981 0.24043 Eigenvalues --- 0.24335 0.24587 0.24914 0.24972 0.25051 Eigenvalues --- 0.25296 0.25724 0.25971 0.26944 0.27836 Eigenvalues --- 0.28198 0.29077 0.29545 0.30747 0.31572 Eigenvalues --- 0.32695 0.32972 0.33828 0.34148 0.34453 Eigenvalues --- 0.34562 0.34579 0.34659 0.34970 0.35215 Eigenvalues --- 0.35426 0.35475 0.35515 0.35555 0.35634 Eigenvalues --- 0.35670 0.35718 0.35924 0.36106 0.36255 Eigenvalues --- 0.37094 0.39820 0.40577 0.42408 0.42569 Eigenvalues --- 0.43083 0.43206 0.44542 0.45953 0.46374 Eigenvalues --- 0.46746 0.46867 0.47380 0.47555 0.47640 Eigenvalues --- 0.48051 0.48853 0.49944 0.50563 0.52660 Eigenvalues --- 0.53129 0.53238 0.54734 0.56885 0.60812 Eigenvalues --- 0.63696 0.65902 1.29200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.07446316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54082434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02887 D9 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02100 0.00000 0.00000 0.00001 0.00001 -1.02100 D11 1.05513 0.00000 0.00000 0.00001 0.00001 1.05514 D12 3.12547 0.00000 0.00000 0.00001 0.00001 3.12547 D13 1.96440 0.00000 0.00000 0.00001 0.00001 1.96441 D14 -2.24265 0.00000 0.00000 0.00001 0.00001 -2.24264 D15 -0.17232 0.00000 0.00000 0.00001 0.00001 -0.17230 D16 -0.02049 -0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01884 -0.00000 0.00000 -0.00001 -0.00001 -3.01884 D19 0.12906 -0.00000 0.00000 -0.00001 -0.00001 0.12906 D20 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00001 0.00001 -0.91946 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D32 -3.00159 0.00000 0.00000 0.00001 0.00001 -3.00158 D33 -2.98548 0.00000 0.00000 0.00001 0.00001 -2.98547 D34 -0.83433 0.00000 0.00000 0.00001 0.00001 -0.83432 D35 1.21559 0.00000 0.00000 0.00001 0.00001 1.21559 D36 1.17445 0.00000 0.00000 0.00001 0.00001 1.17445 D37 -2.95759 0.00000 0.00000 0.00001 0.00001 -2.95759 D38 -0.90768 0.00000 0.00000 0.00001 0.00001 -0.90767 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10460 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21127 -0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10815 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05886 0.00000 0.00000 0.00000 0.00000 -1.05886 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03023 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86228 -0.00000 0.00000 0.00000 0.00000 1.86228 D64 -1.28020 0.00000 0.00000 0.00000 0.00000 -1.28020 D65 -2.25862 -0.00000 0.00000 0.00000 0.00000 -2.25862 D66 0.88209 0.00000 0.00000 0.00000 0.00000 0.88209 D67 -0.17267 0.00000 0.00000 0.00000 0.00000 -0.17267 D68 2.96804 0.00000 0.00000 0.00000 0.00000 2.96804 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95427 -0.00000 0.00000 -0.00001 -0.00001 -2.95427 D90 0.18751 -0.00000 0.00000 -0.00001 -0.00001 0.18750 D91 0.19621 0.00000 0.00000 -0.00001 -0.00001 0.19620 D92 -2.94520 0.00000 0.00000 -0.00001 -0.00001 -2.94521 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 -0.00000 -0.00000 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.688775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560170 2.611998 2 9 0 -3.552202 -0.911007 1.745674 3 9 0 -6.943089 -0.983036 -1.477767 4 8 0 -0.785015 0.298104 -1.230254 5 7 0 -2.192960 2.003645 0.778987 6 7 0 1.566526 -1.041462 0.239806 7 7 0 -1.985861 2.739929 -0.332082 8 7 0 -3.815900 3.469135 0.763751 9 7 0 8.688763 0.796644 -1.724826 10 6 0 -1.505400 -0.183557 -0.122303 11 6 0 -0.869001 -1.543442 0.285281 12 6 0 -1.378996 0.831671 1.039030 13 6 0 -2.976904 -0.398793 -0.489386 14 6 0 -0.780950 -2.493056 -0.912055 15 6 0 0.495674 -1.356678 0.897387 16 6 0 -3.934027 -0.757202 0.457722 17 6 0 -3.423592 -0.245677 -1.802502 18 6 0 2.664840 -0.936514 1.069395 19 6 0 -5.270651 -0.959307 0.161989 20 6 0 -4.756616 -0.439933 -2.153047 21 6 0 -3.293436 2.441158 1.410246 22 6 0 2.410081 -1.179633 2.391554 23 6 0 -5.655608 -0.793377 -1.159894 24 6 0 3.969114 -0.574430 0.483281 25 6 0 -2.982685 3.607687 -0.296133 26 6 0 5.153928 -0.668116 1.225146 27 6 0 4.027180 -0.126992 -0.842673 28 6 0 6.370074 -0.314358 0.662824 29 6 0 5.239194 0.227747 -1.415797 30 6 0 6.414205 0.136034 -0.662021 31 6 0 7.674184 0.502003 -1.251063 32 1 0 -1.523729 -1.975481 1.049587 33 1 0 -0.333100 1.138583 1.117502 34 1 0 -1.706368 0.406866 1.987921 35 1 0 -0.117204 -2.072697 -1.668202 36 1 0 -1.769036 -2.648678 -1.351127 37 1 0 -0.384599 -3.459339 -0.593059 38 1 0 -1.019292 1.235579 -1.346992 39 1 0 -2.698151 0.024306 -2.560909 40 1 0 -5.980147 -1.232927 0.932605 41 1 0 -5.100895 -0.322051 -3.173272 42 1 0 -3.660489 1.989081 2.321202 43 1 0 3.088542 -1.148544 3.231062 44 1 0 -3.105032 4.364399 -1.057521 45 1 0 5.132288 -1.031904 2.246733 46 1 0 3.108878 -0.059812 -1.414076 47 1 0 7.285556 -0.389933 1.238604 48 1 0 5.282060 0.576353 -2.441548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437715 0.000000 3 F 8.732991 4.679090 0.000000 4 O 4.536165 4.239743 6.294796 0.000000 5 N 4.972951 3.358157 6.047886 2.988014 0.000000 6 N 2.561388 5.337230 8.681418 3.079814 4.867970 7 N 5.886536 4.483284 6.304536 2.865528 1.348880 8 N 7.040638 4.496594 5.884348 4.818481 2.186739 9 N 9.346851 12.837510 15.734774 9.499770 11.231111 10 C 3.803265 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349562 2.386460 3.818173 12 C 3.568462 2.873865 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827551 14 C 3.954424 4.152859 6.369626 2.809242 5.007366 15 C 1.745486 4.159749 7.817682 2.984178 4.305177 16 C 5.219131 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638405 18 C 2.535674 6.253767 9.939944 4.325987 5.685692 19 C 6.529108 2.337405 2.342309 4.862135 4.316475 20 C 7.368808 4.107621 2.351941 4.143653 4.597850 21 C 5.815145 3.378829 5.778036 4.225766 1.341996 22 C 1.715946 6.003177 10.123837 5.050726 5.824227 23 C 7.474322 3.588939 1.339634 4.991889 4.855154 24 C 3.982022 7.633944 11.094541 5.128280 6.686185 25 C 7.007689 4.991185 6.177038 4.081137 2.086264 26 C 4.701166 8.725058 12.399304 6.498740 7.830335 27 C 4.971838 8.047437 11.021930 4.846456 6.771967 28 C 6.076208 9.999006 13.500725 7.426584 8.871989 29 C 6.289646 9.411710 12.242461 6.027476 7.950334 30 C 6.757451 10.306432 13.428889 7.223429 8.924560 31 C 8.191464 11.705074 14.694264 8.461681 10.185115 32 H 2.791063 2.394231 6.061512 3.303417 4.044075 33 H 3.270019 3.867562 7.411386 2.534283 2.078944 34 H 3.209292 2.280915 6.431646 3.349234 2.061067 35 H 4.397426 4.980289 6.914935 2.501693 5.187877 36 H 4.821208 3.973582 5.437023 3.109089 5.134317 37 H 3.894847 4.690136 7.066015 3.832066 5.915816 38 H 5.159974 4.537405 6.326983 0.973331 2.547000 39 H 6.416328 4.488972 4.495267 2.346423 3.915087 40 H 6.945632 2.580627 2.607604 5.831931 4.984153 41 H 8.321791 5.190506 2.589462 4.773545 5.430036 42 H 5.669825 2.958627 5.834476 4.872432 2.128915 43 H 2.452486 6.808985 11.083054 6.082809 6.621423 44 H 7.964817 5.990641 6.595631 4.684770 3.126946 45 H 4.427670 8.699772 12.636812 6.990911 8.064001 46 H 4.900799 7.421492 10.094475 3.914626 6.097284 47 H 6.778662 10.862119 14.497751 8.467749 9.786866 48 H 7.115442 9.888844 12.361829 6.193065 8.263470 6 7 8 9 10 6 N 0.000000 7 N 5.219715 0.000000 8 N 7.042053 2.254249 0.000000 9 N 7.613454 10.939090 13.026966 0.000000 10 C 3.209962 2.970121 4.411991 10.365802 0.000000 11 C 2.487135 4.469428 5.834302 10.043276 1.555769 12 C 3.580990 2.426866 3.601457 10.440302 1.547696 13 C 4.646235 3.295222 4.151522 11.791658 1.531797 14 C 2.990745 5.401140 6.896882 10.057744 2.546041 15 C 1.295568 4.944876 6.472712 8.867892 2.533827 16 C 5.512202 4.080326 4.239048 12.903983 2.561977 17 C 5.450283 3.625335 4.532041 12.157370 2.550762 18 C 1.380407 6.091747 7.842394 6.862883 4.402044 19 C 6.838114 4.971751 4.699949 14.195376 3.854831 20 C 6.787467 4.593965 4.967240 13.508913 3.841881 21 C 6.092438 2.198801 1.321991 12.494247 3.526317 22 C 2.315317 6.488872 7.938742 7.763511 4.758428 23 C 7.360702 5.161063 5.025330 14.443279 4.321192 24 C 2.459640 6.863783 8.776988 5.388012 5.521759 25 C 6.526648 1.322102 1.355286 12.089906 4.072606 26 C 3.738949 8.063270 9.888759 4.831451 6.811540 27 C 2.839513 6.681062 8.776481 4.833391 5.579567 28 C 4.876649 8.952103 10.866420 3.508777 7.915594 29 C 4.223790 7.725730 9.861630 3.509797 6.879814 30 C 5.069495 8.800581 10.853453 2.596070 7.944405 31 C 6.473674 9.958378 12.036834 1.157859 9.274096 32 H 3.328335 4.935349 5.914355 10.939701 2.141181 33 H 3.021841 2.719783 4.205533 9.465187 2.158578 34 H 3.983138 3.302077 3.914870 11.045143 2.200462 35 H 2.745704 5.332773 7.092719 9.261824 2.808157 36 H 4.029912 5.488402 6.788962 11.017054 2.767009 37 H 3.216626 6.408047 7.849746 10.085643 3.494074 38 H 3.793323 2.056056 4.155121 9.725316 1.936520 39 H 5.212230 3.584639 4.916257 11.443661 2.722620 40 H 7.580825 5.773850 5.178983 15.045200 4.715652 41 H 7.524703 5.210712 5.614665 13.910577 4.717539 42 H 6.390468 3.226154 2.154151 13.049762 3.916054 43 H 3.357917 7.318865 8.664981 7.727035 5.768931 44 H 7.261532 2.101835 2.150317 12.339683 4.910942 45 H 4.091761 8.458431 10.125644 5.636079 7.098657 46 H 2.465322 5.913174 8.071490 5.653778 4.793282 47 H 5.842037 9.910715 11.762663 3.486958 8.898066 48 H 4.859236 7.871059 10.070502 3.488245 7.212903 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885017 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851152 4.491651 17 C 3.545275 3.662699 1.395439 3.581503 4.887164 18 C 3.670316 4.413616 5.877773 4.268774 2.216169 19 C 4.441952 4.372846 2.449436 4.864501 5.826596 20 C 4.719823 4.818158 2.436562 4.643414 6.142647 21 C 4.797965 2.528503 3.431344 6.004343 5.389243 22 C 3.914220 4.497974 6.158663 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168425 6.510605 24 C 4.938172 5.557720 7.015989 5.309539 3.584436 25 C 5.598199 3.472858 4.011142 6.515064 6.178057 26 C 6.158345 6.705453 8.314000 6.566645 4.720263 27 C 5.220267 5.804014 7.018253 5.359215 4.124496 28 C 7.352373 7.842385 9.418106 7.639642 5.970765 29 C 6.583374 7.084584 8.291867 6.625607 5.510190 30 C 7.534129 8.006964 9.407910 7.664522 6.299917 31 C 8.917971 9.344157 10.716215 8.976336 7.720203 32 H 1.095212 2.810901 2.639337 2.160473 2.117562 33 H 2.858853 1.092818 3.454753 4.184313 2.638493 34 H 2.721005 1.089966 2.898344 4.204260 3.024622 35 H 2.159029 4.166123 3.517023 1.090422 2.733230 36 H 2.170126 4.240026 2.695093 1.092390 3.442963 37 H 2.162588 4.697373 4.012198 1.092042 2.723507 38 H 3.226432 2.446554 2.690521 3.761475 3.748620 39 H 3.728864 3.918108 2.132587 3.568122 4.905858 40 H 5.161324 5.044253 3.425975 5.658829 6.477099 41 H 5.600207 5.738214 3.423518 5.337442 6.997307 42 H 4.941265 2.861603 3.750818 6.231793 5.522232 43 H 4.949314 5.355852 7.154963 5.826328 3.494614 44 H 6.457983 4.455883 4.798666 7.242044 7.036865 45 H 6.334385 6.879556 8.581735 6.861436 4.839877 46 H 4.573018 5.191675 6.164958 4.615568 3.722037 47 H 8.290730 8.752521 10.406927 8.609123 6.866843 48 H 7.054408 7.519925 8.542385 6.965681 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629580 6.767130 0.000000 19 C 1.383788 2.789286 7.987235 0.000000 20 C 2.755617 1.391965 8.106092 2.427626 0.000000 21 C 3.398112 4.190201 6.857543 4.126826 4.810264 22 C 6.645740 7.245283 1.368252 8.000822 8.518339 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905295 7.744998 1.475048 9.253357 9.116286 25 C 4.530519 4.160765 7.376243 5.128558 4.793557 26 C 9.120735 9.105986 2.508358 10.482698 10.472972 27 C 8.091291 7.513279 2.483405 9.388916 8.886511 28 C 10.315652 10.099429 3.779040 11.669331 11.478159 29 C 9.414254 8.684327 3.762842 10.693706 10.045175 30 C 10.446894 9.911037 4.266837 11.764974 11.284597 31 C 11.800682 11.136595 5.705032 13.103469 12.499024 32 H 2.764787 3.838765 4.315548 3.982445 4.802742 33 H 4.122619 4.471437 3.646366 5.449180 5.723259 34 H 2.942622 4.212123 4.664313 4.231379 5.212359 35 H 4.562699 3.779979 4.065109 5.580973 4.942179 36 H 3.396587 2.952238 5.333825 4.171906 3.800955 37 H 4.583026 4.585396 4.292723 5.540195 5.537590 38 H 3.965330 2.860467 4.912203 5.016832 4.174285 39 H 3.354143 1.083668 6.547057 3.872909 2.149220 40 H 2.153703 3.871879 8.651148 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330082 4.696296 7.080671 3.993472 5.207735 43 H 7.560492 8.280086 2.212981 8.906802 9.541344 44 H 5.404996 4.680735 8.118797 5.875283 5.197067 45 H 9.245220 9.498292 2.735604 10.610023 10.839692 46 H 7.320689 6.546647 2.670844 8.573773 7.909271 47 H 11.252720 11.133508 4.656008 12.615135 12.510784 48 H 9.752968 8.767696 4.633069 10.977083 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826653 0.000000 23 C 4.758960 8.821412 0.000000 24 C 7.918185 2.537392 9.766434 0.000000 25 C 2.090236 7.695714 5.221108 8.150159 0.000000 26 C 9.003322 3.025038 11.070239 1.401045 9.316719 27 C 8.078517 3.766070 9.710874 1.400616 7.961453 28 C 10.076454 4.406672 12.172461 2.421670 10.187057 29 C 9.256969 4.947779 10.945542 2.421381 8.959739 30 C 10.190494 5.204643 12.115778 2.791943 10.024360 31 C 11.451269 6.618711 13.392896 4.230154 11.141186 32 H 4.771649 4.231916 4.832350 5.696926 5.925477 33 H 3.247459 3.810823 6.103122 4.673938 3.887819 34 H 2.644019 4.430017 5.190936 5.952980 4.134143 35 H 6.319825 4.864807 5.706922 4.855067 6.508480 36 H 5.987939 5.799205 4.310934 6.371337 6.459726 37 H 6.876804 4.681369 5.933986 5.332544 7.535322 38 H 3.771937 5.618769 5.064296 5.613397 3.253631 39 H 4.686749 7.215982 3.373129 7.353775 4.248622 40 H 4.576621 8.516296 2.162656 9.981148 5.824613 41 H 5.648971 9.387092 2.140922 9.782594 5.311081 42 H 1.081176 6.848176 4.882684 8.255930 3.151150 43 H 7.545261 1.079838 9.791159 2.941991 8.480721 44 H 3.134362 8.546864 5.754873 8.764111 1.080414 45 H 9.151759 2.730057 11.315508 2.161485 9.687351 46 H 7.431101 4.028044 8.798803 2.145881 7.197741 47 H 10.952608 5.071802 13.167737 3.406368 11.125339 48 H 9.583994 5.889875 11.097359 3.406282 9.060783 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148995 8.075955 7.527912 8.390405 33 H 5.777822 4.945301 6.873886 6.188512 7.049676 34 H 6.985777 6.416450 8.216141 7.736808 8.546300 35 H 6.174880 4.652223 7.114086 5.834959 6.967797 36 H 7.647696 6.341415 8.703458 7.575836 8.671501 37 H 6.463133 5.534495 7.556042 6.774847 7.691242 38 H 6.953316 5.251458 7.813091 6.339488 7.545533 39 H 8.744645 6.943004 9.630154 8.022102 9.308775 40 H 11.152230 10.223566 12.387273 11.555180 12.571271 41 H 11.163658 9.422924 12.095405 10.502782 11.794649 42 H 9.271245 8.578351 10.424406 9.811820 10.669248 43 H 2.918960 4.303478 4.249726 5.302148 5.278851 44 H 9.937163 8.431322 10.706446 9.320213 10.423597 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374481 3.334607 0.000000 34 H 9.924456 2.566983 1.782948 0.000000 35 H 8.216374 3.061722 4.256651 4.694775 0.000000 36 H 9.955461 2.505355 4.743353 4.526535 1.777876 37 H 9.003843 2.489526 4.906074 4.832812 1.774883 38 H 8.724899 4.038435 2.560078 3.504351 3.444072 39 H 10.465621 4.291166 4.512848 4.671385 3.443202 40 H 13.936253 4.519373 6.127593 4.697638 6.468657 41 H 12.945138 5.776027 6.578455 6.220293 5.492466 42 H 11.976948 4.679796 3.639197 2.536349 6.705837 43 H 6.621319 5.168723 4.626631 5.191903 5.927364 44 H 11.451946 6.865457 4.777052 5.185850 7.122938 45 H 4.587884 6.828328 5.988042 6.993158 6.630772 46 H 4.602633 5.585739 4.437595 5.914217 3.811022 47 H 2.673017 8.952832 7.771419 9.058204 8.129088 48 H 2.673021 8.063414 6.671803 8.275690 6.063627 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955956 4.797239 0.000000 39 H 3.077608 4.621768 2.399864 0.000000 40 H 4.995322 6.212465 5.991675 4.955479 0.000000 41 H 4.453615 6.224430 4.735081 2.503623 4.296628 42 H 6.210669 6.993543 4.582502 5.349901 4.205990 43 H 6.844189 5.659186 6.596735 8.270933 9.355808 44 H 7.145232 8.296225 3.771421 4.611088 6.599768 45 H 7.949015 6.662800 7.476515 9.249043 11.191674 46 H 5.522702 4.943201 4.327161 5.919788 9.460100 47 H 9.684745 8.462123 8.848622 10.690291 13.295983 48 H 7.829930 7.198246 6.429593 8.000173 11.895197 41 42 43 44 45 41 H 0.000000 42 H 6.132320 0.000000 43 H 10.429068 7.498130 0.000000 44 H 5.515676 4.167306 9.335140 0.000000 45 H 11.601655 9.297571 2.271433 10.387090 0.000000 46 H 8.400233 7.998412 4.771065 7.636324 4.294261 47 H 13.148895 11.253783 4.707474 11.655050 2.462725 48 H 10.447406 10.229797 6.321811 9.306349 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893471 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470421701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2008 891. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000480 -0.000003164 -0.000001866 2 9 0.000000292 -0.000002418 -0.000000577 3 9 -0.000000032 0.000001241 -0.000000295 4 8 -0.000000176 0.000001443 0.000000603 5 7 -0.000000040 -0.000001144 0.000002826 6 7 0.000000036 -0.000000247 -0.000001338 7 7 -0.000000212 0.000000361 0.000003813 8 7 -0.000000306 -0.000001480 0.000004681 9 7 -0.000000291 0.000002683 0.000000107 10 6 -0.000000056 0.000000101 -0.000000065 11 6 0.000000204 -0.000000483 -0.000001678 12 6 0.000000032 -0.000001368 0.000001258 13 6 0.000000007 0.000000313 0.000000055 14 6 0.000000087 0.000001025 -0.000002820 15 6 0.000000099 -0.000000994 -0.000001578 16 6 0.000000113 -0.000000857 -0.000000472 17 6 -0.000000158 0.000001916 0.000000250 18 6 0.000000288 -0.000001104 -0.000001196 19 6 0.000000165 -0.000000630 -0.000000398 20 6 -0.000000182 0.000002221 0.000000095 21 6 -0.000000119 -0.000001876 0.000003426 22 6 0.000000274 -0.000002690 -0.000001632 23 6 -0.000000221 0.000000925 -0.000000229 24 6 0.000000138 -0.000000334 -0.000001003 25 6 -0.000000195 0.000000134 0.000004818 26 6 0.000000185 -0.000001083 -0.000001310 27 6 -0.000000024 0.000001351 -0.000000520 28 6 0.000000083 -0.000000306 -0.000001123 29 6 -0.000000082 0.000002085 -0.000000142 30 6 -0.000000077 0.000001266 -0.000000460 31 6 -0.000000284 0.000002092 -0.000000064 32 1 0.000000256 -0.000001419 -0.000002072 33 1 0.000000059 -0.000001435 0.000001528 34 1 0.000000178 -0.000002551 0.000000818 35 1 -0.000000046 0.000001990 -0.000002373 36 1 0.000000033 0.000001471 -0.000002915 37 1 0.000000190 0.000000655 -0.000004037 38 1 -0.000000263 0.000001508 0.000001724 39 1 -0.000000304 0.000002910 0.000000441 40 1 0.000000179 -0.000001619 -0.000000735 41 1 -0.000000346 0.000003441 0.000000295 42 1 0.000000104 -0.000003156 0.000002929 43 1 0.000000453 -0.000003728 -0.000001625 44 1 -0.000000461 0.000001031 0.000005760 45 1 0.000000314 -0.000002369 -0.000001667 46 1 -0.000000195 0.000001934 -0.000000307 47 1 0.000000142 -0.000000975 -0.000001181 48 1 -0.000000320 0.000003330 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000072 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 16 113 DE= -3.68D-11 DEPred=-4.69D-12 R= 7.86D+00 Trust test= 7.86D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00266 0.00333 0.00483 0.00605 Eigenvalues --- 0.00930 0.01043 0.01274 0.01452 0.01512 Eigenvalues --- 0.01680 0.01866 0.01963 0.02094 0.02107 Eigenvalues --- 0.02147 0.02155 0.02185 0.02187 0.02200 Eigenvalues --- 0.02205 0.02211 0.02221 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02337 0.02493 Eigenvalues --- 0.02508 0.02776 0.02812 0.03098 0.04052 Eigenvalues --- 0.04902 0.05098 0.05195 0.05519 0.05614 Eigenvalues --- 0.05647 0.05742 0.06110 0.06525 0.07071 Eigenvalues --- 0.07816 0.08303 0.08355 0.09266 0.12564 Eigenvalues --- 0.14453 0.14556 0.15767 0.15935 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16020 0.16085 0.16214 0.16263 0.17127 Eigenvalues --- 0.17826 0.19626 0.20397 0.21543 0.22031 Eigenvalues --- 0.22468 0.22705 0.23411 0.23985 0.24028 Eigenvalues --- 0.24332 0.24597 0.24913 0.24968 0.25097 Eigenvalues --- 0.25302 0.25771 0.25988 0.26934 0.27831 Eigenvalues --- 0.28182 0.29085 0.29548 0.30750 0.31596 Eigenvalues --- 0.32647 0.32954 0.33866 0.34157 0.34451 Eigenvalues --- 0.34566 0.34579 0.34663 0.34969 0.35221 Eigenvalues --- 0.35416 0.35475 0.35514 0.35555 0.35633 Eigenvalues --- 0.35676 0.35721 0.35924 0.36104 0.36264 Eigenvalues --- 0.37080 0.39791 0.40582 0.42397 0.42559 Eigenvalues --- 0.43089 0.43287 0.44512 0.45935 0.46396 Eigenvalues --- 0.46746 0.46881 0.47369 0.47557 0.47639 Eigenvalues --- 0.48044 0.48813 0.49946 0.50617 0.52634 Eigenvalues --- 0.53110 0.53228 0.54731 0.56883 0.60856 Eigenvalues --- 0.63716 0.65893 1.29180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.11133082D-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= 1.60669375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02887 -0.00000 0.00000 -0.00002 -0.00002 3.02885 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 0.00000 -0.00001 -0.00001 -1.02101 D11 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0.02234 -0.00000 0.00000 -0.00000 -0.00000 0.02234 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000028 0.000004 NO Predicted change in Energy=-2.744476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751458 -1.560148 2.612009 2 9 0 -3.552208 -0.911019 1.745668 3 9 0 -6.943071 -0.983048 -1.477800 4 8 0 -0.785008 0.298131 -1.230230 5 7 0 -2.192983 2.003651 0.779008 6 7 0 1.566531 -1.041445 0.239815 7 7 0 -1.985869 2.739950 -0.332048 8 7 0 -3.815962 3.469096 0.763735 9 7 0 8.688775 0.796585 -1.724860 10 6 0 -1.505399 -0.183540 -0.122288 11 6 0 -0.868995 -1.543424 0.285296 12 6 0 -1.379011 0.831683 1.039052 13 6 0 -2.976899 -0.398784 -0.489384 14 6 0 -0.780944 -2.493039 -0.912040 15 6 0 0.495680 -1.356657 0.897398 16 6 0 -3.934026 -0.757207 0.457714 17 6 0 -3.423578 -0.245660 -1.802502 18 6 0 2.664848 -0.936502 1.069399 19 6 0 -5.270646 -0.959320 0.161969 20 6 0 -4.756598 -0.439923 -2.153058 21 6 0 -3.293491 2.441128 1.410237 22 6 0 2.410093 -1.179617 2.391559 23 6 0 -5.655595 -0.793382 -1.159916 24 6 0 3.969123 -0.574428 0.483279 25 6 0 -2.982717 3.607681 -0.296122 26 6 0 5.153939 -0.668114 1.225141 27 6 0 4.027187 -0.127003 -0.842680 28 6 0 6.370085 -0.314370 0.662810 29 6 0 5.239201 0.227721 -1.415812 30 6 0 6.414214 0.136008 -0.662039 31 6 0 7.674194 0.501960 -1.251089 32 1 0 -1.523722 -1.975464 1.049603 33 1 0 -0.333117 1.138602 1.117532 34 1 0 -1.706386 0.406870 1.987938 35 1 0 -0.117202 -2.072678 -1.668189 36 1 0 -1.769031 -2.648667 -1.351110 37 1 0 -0.384588 -3.459320 -0.593044 38 1 0 -1.019289 1.235605 -1.346965 39 1 0 -2.698134 0.024336 -2.560902 40 1 0 -5.980147 -1.232951 0.932577 41 1 0 -5.100870 -0.322035 -3.173286 42 1 0 -3.660559 1.989033 2.321177 43 1 0 3.088557 -1.148534 3.231065 44 1 0 -3.105061 4.364397 -1.057507 45 1 0 5.132300 -1.031891 2.246731 46 1 0 3.108884 -0.059823 -1.414081 47 1 0 7.285569 -0.389946 1.238588 48 1 0 5.282066 0.576317 -2.441567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536158 4.239742 6.294796 0.000000 5 N 4.972956 3.358158 6.047883 2.988015 0.000000 6 N 2.561387 5.337237 8.681413 3.079810 4.867986 7 N 5.886533 4.483291 6.304548 2.865533 1.348881 8 N 7.040650 4.496573 5.884291 4.818465 2.186739 9 N 9.346851 12.837529 15.734762 9.499772 11.231163 10 C 3.803267 2.864945 5.660821 1.406594 2.463516 11 C 2.835444 3.119656 6.349561 2.386461 3.818172 12 C 3.568466 2.873865 6.370758 2.405651 1.450408 13 C 4.986787 2.364069 4.129026 2.416387 2.827549 14 C 3.954424 4.152843 6.369613 2.809251 5.007367 15 C 1.745486 4.159754 7.817683 2.984173 4.305182 16 C 5.219144 1.352134 3.584909 3.725481 3.279756 17 C 6.216648 3.612306 3.610541 2.754134 3.638401 18 C 2.535674 6.253781 9.939945 4.325982 5.685714 19 C 6.529122 2.337405 2.342309 4.862134 4.316474 20 C 7.368816 4.107621 2.351941 4.143653 4.597846 21 C 5.815159 3.378807 5.777991 4.225753 1.341996 22 C 1.715946 6.003195 10.123846 5.050719 5.824244 23 C 7.474334 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633960 11.094538 5.128278 6.686217 25 C 7.007692 4.991180 6.177019 4.081128 2.086264 26 C 4.701166 8.725076 12.399303 6.498736 7.830366 27 C 4.971839 8.047450 11.021921 4.846458 6.772006 28 C 6.076209 9.999024 13.500721 7.426582 8.872027 29 C 6.289647 9.411725 12.242450 6.027479 7.950379 30 C 6.757451 10.306449 13.428880 7.223429 8.924604 31 C 8.191465 11.705092 14.694254 8.461683 10.185163 32 H 2.791065 2.394224 6.061518 3.303418 4.044068 33 H 3.270018 3.867564 7.411385 2.534282 2.078944 34 H 3.209302 2.280918 6.431647 3.349234 2.061067 35 H 4.397426 4.980275 6.914914 2.501701 5.187880 36 H 4.821208 3.973559 5.437006 3.109104 5.134315 37 H 3.894845 4.690120 7.066004 3.832072 5.915815 38 H 5.159967 4.537406 6.326985 0.973331 2.547001 39 H 6.416329 4.488972 4.495267 2.346423 3.915082 40 H 6.945650 2.580628 2.607602 5.831931 4.984153 41 H 8.321797 5.190506 2.589462 4.773545 5.430032 42 H 5.669847 2.958589 5.834413 4.872416 2.128915 43 H 2.452486 6.809007 11.083066 6.082803 6.621444 44 H 7.964817 5.990638 6.595615 4.684763 3.126946 45 H 4.427670 8.699791 12.636816 6.990905 8.064025 46 H 4.900799 7.421502 10.094464 3.914629 6.097323 47 H 6.778662 10.862139 14.497749 8.467746 9.786903 48 H 7.115443 9.888858 12.361814 6.193070 8.263519 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939132 13.027044 0.000000 10 C 3.209965 2.970126 4.411972 10.365812 0.000000 11 C 2.487135 4.469431 5.834285 10.043274 1.555769 12 C 3.581006 2.426865 3.601456 10.440342 1.547696 13 C 4.646235 3.295231 4.151486 11.791660 1.531796 14 C 2.990742 5.401149 6.896856 10.057728 2.546042 15 C 1.295568 4.944877 6.472714 8.867891 2.533827 16 C 5.512204 4.080337 4.239013 12.903991 2.561976 17 C 5.450277 3.625343 4.531992 12.157360 2.550762 18 C 1.380407 6.091758 7.842425 6.862883 4.402049 19 C 6.838114 4.971762 4.699904 14.195378 3.854831 20 C 6.787461 4.593975 4.967183 13.508899 3.841881 21 C 6.092456 2.198801 1.321991 12.494320 3.526299 22 C 2.315317 6.488877 7.938773 7.763513 4.758432 23 C 7.360698 5.161074 5.025276 14.443272 4.321192 24 C 2.459639 6.863802 8.777032 5.388012 5.521766 25 C 6.526658 1.322102 1.355286 12.089966 4.072597 26 C 3.738949 8.063287 9.888809 4.831451 6.811546 27 C 2.839511 6.681093 8.776531 4.833390 5.579576 28 C 4.876648 8.952127 10.866479 3.508777 7.915602 29 C 4.223789 7.725767 9.861690 3.509797 6.879824 30 C 5.069494 8.800614 10.853517 2.596070 7.944414 31 C 6.473673 9.958416 12.036906 1.157859 9.274106 32 H 3.328334 4.935349 5.914332 10.939698 2.141181 33 H 3.021863 2.719777 4.205542 9.465237 2.158578 34 H 3.983157 3.302077 3.914871 11.045185 2.200463 35 H 2.745701 5.332783 7.092697 9.261809 2.808156 36 H 4.029910 5.488415 6.788926 11.017039 2.767011 37 H 3.216619 6.408055 7.849722 10.085616 3.494075 38 H 3.793322 2.056061 4.155108 9.725330 1.936520 39 H 5.212223 3.584644 4.916211 11.443645 2.722621 40 H 7.580827 5.773862 5.178943 15.045207 4.715652 41 H 7.524695 5.210721 5.614606 13.910555 4.717539 42 H 6.390488 3.226154 2.154150 13.049843 3.916033 43 H 3.357917 7.318871 8.665023 7.727038 5.768936 44 H 7.261539 2.101834 2.150317 12.339741 4.910935 45 H 4.091762 8.458440 10.125689 5.636078 7.098662 46 H 2.465320 5.913208 8.071533 5.653778 4.793291 47 H 5.842036 9.910737 11.762725 3.486957 8.898073 48 H 4.859235 7.871103 10.070564 3.488244 7.212914 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859985 2.489016 0.000000 16 C 3.168955 3.064413 1.393396 3.851138 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413637 5.877776 4.268770 2.216169 19 C 4.441949 4.372847 2.449436 4.864485 5.826598 20 C 4.719824 4.818157 2.436562 4.643407 6.142646 21 C 4.797950 2.528503 3.431310 6.004321 5.389247 22 C 3.914220 4.497990 6.158670 4.777192 2.434920 23 C 5.055960 5.075969 2.789396 5.168413 6.510607 24 C 4.938171 5.557748 7.015991 5.309531 3.584436 25 C 5.598192 3.472856 4.011128 6.515055 6.178057 26 C 6.158345 6.705479 8.314003 6.566638 4.720263 27 C 5.220266 5.804047 7.018254 5.359204 4.124495 28 C 7.352372 7.842416 9.418109 7.639632 5.970765 29 C 6.583372 7.084621 8.291868 6.625593 5.510190 30 C 7.534128 8.006999 9.407912 7.664509 6.299916 31 C 8.917969 9.344195 10.716217 8.976321 7.720202 32 H 1.095213 2.810894 2.639342 2.160474 2.117562 33 H 2.858854 1.092818 3.454752 4.184319 2.638500 34 H 2.721004 1.089966 2.898346 4.204259 3.024632 35 H 2.159029 4.166129 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012194 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761483 3.748616 39 H 3.728868 3.918107 2.132587 3.568128 4.905856 40 H 5.161321 5.044254 3.425975 5.658811 6.477104 41 H 5.600209 5.738213 3.423518 5.337438 6.997305 42 H 4.941244 2.861602 3.750775 6.231761 5.522238 43 H 4.949314 5.355870 7.154971 5.826324 3.494614 44 H 6.457976 4.455881 4.798654 7.242038 7.036863 45 H 6.334386 6.879576 8.581740 6.861432 4.839878 46 H 4.573016 5.191709 6.164958 4.615555 3.722036 47 H 8.290729 8.752550 10.406930 8.609113 6.866843 48 H 7.054406 7.519965 8.542385 6.965666 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398078 4.190160 6.857576 4.126786 4.810219 22 C 6.645753 7.245284 1.368252 8.000835 8.518342 23 C 2.362590 2.386381 8.615108 1.386759 1.385446 24 C 7.905303 7.744992 1.475048 9.253362 9.116280 25 C 4.530508 4.160742 7.376262 5.128544 4.793534 26 C 9.120745 9.105981 2.508358 10.482705 10.472967 27 C 8.091297 7.513271 2.483405 9.388917 8.886500 28 C 10.315661 10.099422 3.779040 11.669337 11.478151 29 C 9.414259 8.684317 3.762842 10.693706 10.045162 30 C 10.446901 9.911028 4.266837 11.764977 11.284586 31 C 11.800690 11.136586 5.705032 13.103471 12.499011 32 H 2.764787 3.838773 4.315547 3.982447 4.802750 33 H 4.122620 4.471435 3.646391 5.449180 5.723258 34 H 2.942625 4.212124 4.664338 4.231382 5.212361 35 H 4.562683 3.779968 4.065106 5.580953 4.942164 36 H 3.396567 2.952240 5.333821 4.171883 3.800950 37 H 4.583014 4.585397 4.292713 5.540181 5.537587 38 H 3.965332 2.860466 4.912202 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153704 3.871879 8.651158 1.082637 3.412786 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330032 4.696248 7.080712 3.993412 5.207678 43 H 7.560508 8.280089 2.212981 8.906819 9.541350 44 H 5.404989 4.680715 8.118811 5.875274 5.197047 45 H 9.245231 9.498289 2.735604 10.610032 10.839690 46 H 7.320692 6.546637 2.670843 8.573771 7.909258 47 H 11.252731 11.133502 4.656008 12.615143 12.510776 48 H 9.752972 8.767685 4.633069 10.977081 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.826687 0.000000 23 C 4.758915 8.821421 0.000000 24 C 7.918231 2.537393 9.766433 0.000000 25 C 2.090236 7.695730 5.221089 8.150189 0.000000 26 C 9.003373 3.025039 11.070239 1.401045 9.316750 27 C 8.078567 3.766071 9.710868 1.400617 7.961491 28 C 10.076513 4.406673 12.172459 2.421669 10.187097 29 C 9.257027 4.947780 10.945534 2.421381 8.959787 30 C 10.190557 5.204644 12.115772 2.791943 10.024407 31 C 11.451338 6.618712 13.392890 4.230154 11.141240 32 H 4.771627 4.231916 4.832356 5.696926 5.925466 33 H 3.247470 3.810838 6.103121 4.673973 3.887820 34 H 2.644021 4.430039 5.190938 5.953011 4.134143 35 H 6.319807 4.864805 5.706903 4.855060 6.508473 36 H 5.987906 5.799203 4.310918 6.371330 6.459715 37 H 6.876782 4.681361 5.933977 5.332529 7.535313 38 H 3.771928 5.618765 5.064297 5.613400 3.253623 39 H 4.686713 7.215979 3.373129 7.353765 4.248597 40 H 4.576586 8.516314 2.162656 9.981157 5.824603 41 H 5.648926 9.387092 2.140922 9.782583 5.311056 42 H 1.081176 6.848220 4.882622 8.255983 3.151150 43 H 7.545305 1.079838 9.791171 2.941993 8.480743 44 H 3.134362 8.546875 5.754858 8.764136 1.080414 45 H 9.151805 2.730057 11.315512 2.161485 9.687375 46 H 7.431145 4.028045 8.798795 2.145881 7.197779 47 H 10.952668 5.071803 13.167737 3.406368 11.125379 48 H 9.584054 5.889876 11.097348 3.406282 9.060836 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777854 4.945345 6.873923 6.188560 7.049720 34 H 6.985807 6.416484 8.216175 7.736846 8.546338 35 H 6.174875 4.652211 7.114077 5.834945 6.967785 36 H 7.647690 6.341405 8.703449 7.575824 8.671489 37 H 6.463119 5.534474 7.556023 6.774823 7.691219 38 H 6.953317 5.251469 7.813096 6.339501 7.545542 39 H 8.744636 6.942991 9.630142 8.022087 9.308761 40 H 11.152242 10.223570 12.387284 11.555184 12.571278 41 H 11.163648 9.422907 12.095392 10.502763 11.794631 42 H 9.271305 8.578405 10.424475 9.811883 10.669318 43 H 2.918961 4.303481 4.249728 5.302151 5.278854 44 H 9.937189 8.431357 10.706481 9.320256 10.423640 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374528 3.334600 0.000000 34 H 9.924496 2.566974 1.782948 0.000000 35 H 8.216360 3.061722 4.256663 4.694777 0.000000 36 H 9.955448 2.505355 4.743358 4.526530 1.777876 37 H 9.003817 2.489527 4.906078 4.832809 1.774883 38 H 8.724911 4.038434 2.560075 3.504352 3.444079 39 H 10.465607 4.291175 4.512844 4.671385 3.443198 40 H 13.936260 4.519375 6.127594 4.697641 6.468636 41 H 12.945118 5.776037 6.578453 6.220294 5.492451 42 H 11.977024 4.679766 3.639212 2.536352 6.705812 43 H 6.621322 5.168723 4.626648 5.191928 5.927362 44 H 11.451997 6.865448 4.777051 5.185850 7.122932 45 H 4.587883 6.828328 5.988065 6.993185 6.630770 46 H 4.602633 5.585736 4.437641 5.914250 3.811008 47 H 2.673017 8.952831 7.771454 9.058239 8.129080 48 H 2.673021 8.063411 6.671854 8.275729 6.063611 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797245 0.000000 39 H 3.077624 4.621776 2.399862 0.000000 40 H 4.995295 6.212449 5.991677 4.955479 0.000000 41 H 4.453616 6.224429 4.735081 2.503623 4.296627 42 H 6.210622 6.993513 4.582491 5.349859 4.205933 43 H 6.844186 5.659176 6.596732 8.270930 9.355830 44 H 7.145225 8.296219 3.771415 4.611065 6.599762 45 H 7.949012 6.662791 7.476512 9.249035 11.191689 46 H 5.522692 4.943179 4.327175 5.919774 9.460101 47 H 9.684737 8.462106 8.848625 10.690279 13.295996 48 H 7.829916 7.198220 6.429611 8.000157 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132263 0.000000 43 H 10.429071 7.498186 0.000000 44 H 5.515652 4.167306 9.335157 0.000000 45 H 11.601648 9.297629 2.271432 10.387109 0.000000 46 H 8.400215 7.998457 4.771067 7.636358 4.294261 47 H 13.148882 11.253855 4.707476 11.655085 2.462725 48 H 10.447383 10.229861 6.321815 9.306400 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471327348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000003152 -0.000001657 2 9 0.000000155 -0.000002433 -0.000000532 3 9 -0.000000203 0.000001225 -0.000000357 4 8 -0.000000187 0.000001321 0.000000555 5 7 -0.000000185 -0.000001219 0.000002665 6 7 0.000000011 -0.000000215 -0.000001314 7 7 -0.000000390 0.000000146 0.000003563 8 7 -0.000000107 -0.000000992 0.000004822 9 7 -0.000000169 0.000002868 0.000000098 10 6 0.000000128 -0.000000102 0.000000240 11 6 0.000000052 -0.000000366 -0.000001599 12 6 0.000000238 -0.000001409 0.000001337 13 6 -0.000000124 0.000000358 0.000000013 14 6 0.000000063 0.000001092 -0.000002776 15 6 0.000000483 -0.000001075 -0.000001884 16 6 0.000000253 -0.000000855 -0.000000296 17 6 -0.000000338 0.000001911 0.000000017 18 6 0.000000179 -0.000001175 -0.000001433 19 6 -0.000000199 -0.000000643 -0.000000690 20 6 -0.000000174 0.000002276 0.000000103 21 6 0.000000117 -0.000002100 0.000003536 22 6 0.000000360 -0.000002774 -0.000001546 23 6 0.000000185 0.000000962 0.000000011 24 6 -0.000000017 -0.000000235 -0.000001063 25 6 -0.000000298 0.000000165 0.000004728 26 6 0.000000154 -0.000001174 -0.000001168 27 6 -0.000000181 0.000001269 -0.000000466 28 6 0.000000200 -0.000000295 -0.000000961 29 6 -0.000000252 0.000002098 -0.000000257 30 6 -0.000000022 0.000001306 -0.000000317 31 6 -0.000000247 0.000001904 -0.000000174 32 1 0.000000270 -0.000001427 -0.000002200 33 1 -0.000000056 -0.000001331 0.000001599 34 1 0.000000169 -0.000002621 0.000000778 35 1 -0.000000001 0.000001993 -0.000002430 36 1 0.000000073 0.000001501 -0.000002857 37 1 0.000000219 0.000000700 -0.000004063 38 1 -0.000000201 0.000001592 0.000001749 39 1 -0.000000288 0.000002849 0.000000458 40 1 0.000000252 -0.000001618 -0.000000639 41 1 -0.000000314 0.000003443 0.000000322 42 1 0.000000054 -0.000003148 0.000002927 43 1 0.000000455 -0.000003637 -0.000001611 44 1 -0.000000482 0.000001033 0.000005792 45 1 0.000000337 -0.000002328 -0.000001779 46 1 -0.000000110 0.000001919 -0.000000306 47 1 0.000000171 -0.000000952 -0.000001148 48 1 -0.000000347 0.000003347 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005792 RMS 0.000001585 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 0.000000067 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 16 114 DE= 5.00D-11 DEPred=-2.74D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00134 0.00278 0.00369 0.00509 0.00626 Eigenvalues --- 0.00932 0.01042 0.01280 0.01453 0.01512 Eigenvalues --- 0.01680 0.01866 0.01964 0.02094 0.02107 Eigenvalues --- 0.02147 0.02155 0.02183 0.02187 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02337 0.02497 Eigenvalues --- 0.02509 0.02781 0.02810 0.03116 0.04054 Eigenvalues --- 0.04898 0.05058 0.05200 0.05524 0.05636 Eigenvalues --- 0.05652 0.05748 0.06136 0.06570 0.07017 Eigenvalues --- 0.07811 0.08304 0.08354 0.09269 0.12573 Eigenvalues --- 0.14418 0.14570 0.15793 0.15935 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16020 0.16084 0.16218 0.16273 0.17131 Eigenvalues --- 0.17849 0.19707 0.20365 0.21396 0.22024 Eigenvalues --- 0.22466 0.22721 0.23416 0.23985 0.24026 Eigenvalues --- 0.24334 0.24601 0.24913 0.24974 0.25083 Eigenvalues --- 0.25308 0.25761 0.25987 0.26949 0.27807 Eigenvalues --- 0.28211 0.29121 0.29555 0.30755 0.31569 Eigenvalues --- 0.32688 0.32982 0.33778 0.34154 0.34455 Eigenvalues --- 0.34563 0.34578 0.34665 0.34973 0.35215 Eigenvalues --- 0.35411 0.35475 0.35515 0.35556 0.35634 Eigenvalues --- 0.35666 0.35718 0.35924 0.36103 0.36253 Eigenvalues --- 0.37088 0.39796 0.40567 0.42374 0.42566 Eigenvalues --- 0.43091 0.43211 0.44596 0.45936 0.46390 Eigenvalues --- 0.46749 0.46867 0.47378 0.47560 0.47640 Eigenvalues --- 0.48061 0.48837 0.49935 0.50552 0.52658 Eigenvalues --- 0.53129 0.53251 0.54736 0.56887 0.60809 Eigenvalues --- 0.63676 0.66012 1.29144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.38326162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33625199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.116675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560162 2.612001 2 9 0 -3.552211 -0.911026 1.745665 3 9 0 -6.943077 -0.983043 -1.477799 4 8 0 -0.785010 0.298124 -1.230236 5 7 0 -2.192976 2.003645 0.779009 6 7 0 1.566528 -1.041453 0.239808 7 7 0 -1.985868 2.739942 -0.332050 8 7 0 -3.815925 3.469125 0.763770 9 7 0 8.688769 0.796605 -1.724852 10 6 0 -1.505401 -0.183547 -0.122294 11 6 0 -0.868998 -1.543433 0.285285 12 6 0 -1.379009 0.831672 1.039049 13 6 0 -2.976902 -0.398787 -0.489387 14 6 0 -0.780947 -2.493042 -0.912055 15 6 0 0.495677 -1.356668 0.897390 16 6 0 -3.934029 -0.757210 0.457712 17 6 0 -3.423583 -0.245661 -1.802505 18 6 0 2.664843 -0.936507 1.069395 19 6 0 -5.270650 -0.959320 0.161968 20 6 0 -4.756603 -0.439921 -2.153059 21 6 0 -3.293462 2.441144 1.410260 22 6 0 2.410086 -1.179626 2.391554 23 6 0 -5.655599 -0.793379 -1.159916 24 6 0 3.969118 -0.574429 0.483278 25 6 0 -2.982697 3.607693 -0.296103 26 6 0 5.153928 -0.668069 1.225156 27 6 0 4.027189 -0.127046 -0.842694 28 6 0 6.370074 -0.314321 0.662828 29 6 0 5.239204 0.227682 -1.415824 30 6 0 6.414210 0.136015 -0.662036 31 6 0 7.674189 0.501972 -1.251083 32 1 0 -1.523725 -1.975476 1.049590 33 1 0 -0.333114 1.138588 1.117531 34 1 0 -1.706386 0.406858 1.987933 35 1 0 -0.117203 -2.072678 -1.668201 36 1 0 -1.769033 -2.648667 -1.351126 37 1 0 -0.384591 -3.459325 -0.593063 38 1 0 -1.019291 1.235599 -1.346968 39 1 0 -2.698139 0.024333 -2.560905 40 1 0 -5.980150 -1.232951 0.932577 41 1 0 -5.100877 -0.322031 -3.173286 42 1 0 -3.660523 1.989055 2.321206 43 1 0 3.088548 -1.148544 3.231062 44 1 0 -3.105040 4.364412 -1.057485 45 1 0 5.132285 -1.031810 2.246759 46 1 0 3.108891 -0.059900 -1.414108 47 1 0 7.285552 -0.389861 1.238619 48 1 0 5.282073 0.576246 -2.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536157 4.239744 6.294796 0.000000 5 N 4.972950 3.358161 6.047887 2.988015 0.000000 6 N 2.561387 5.337238 8.681415 3.079810 4.867980 7 N 5.886531 4.483290 6.304544 2.865531 1.348880 8 N 7.040640 4.496597 5.884344 4.818479 2.186739 9 N 9.346852 12.837526 15.734764 9.499770 11.231146 10 C 3.803264 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818172 12 C 3.568461 2.873867 6.370759 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827551 14 C 3.954425 4.152849 6.369617 2.809247 5.007366 15 C 1.745486 4.159755 7.817683 2.984173 4.305180 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638404 18 C 2.535675 6.253779 9.939944 4.325980 5.685704 19 C 6.529118 2.337405 2.342309 4.862135 4.316477 20 C 7.368813 4.107621 2.351941 4.143653 4.597849 21 C 5.815149 3.378830 5.778030 4.225764 1.341996 22 C 1.715946 6.003191 10.123843 5.050718 5.824234 23 C 7.474330 3.588939 1.339634 4.991890 4.855155 24 C 3.982023 7.633957 11.094539 5.128276 6.686204 25 C 7.007686 4.991191 6.177044 4.081137 2.086264 26 C 4.701166 8.725068 12.399303 6.498728 7.830332 27 C 4.971840 8.047455 11.021925 4.846465 6.772017 28 C 6.076209 9.999017 13.500721 7.426575 8.871995 29 C 6.289648 9.411729 12.242453 6.027484 7.950386 30 C 6.757452 10.306448 13.428882 7.223428 8.924590 31 C 8.191466 11.705090 14.694256 8.461681 10.185149 32 H 2.791065 2.394228 6.061518 3.303417 4.044071 33 H 3.270011 3.867564 7.411387 2.534284 2.078944 34 H 3.209298 2.280917 6.431645 3.349234 2.061067 35 H 4.397427 4.980281 6.914920 2.501696 5.187878 36 H 4.821209 3.973567 5.437011 3.109098 5.134316 37 H 3.894848 4.690127 7.066008 3.832068 5.915816 38 H 5.159966 4.537407 6.326984 0.973331 2.547000 39 H 6.416327 4.488973 4.495267 2.346423 3.915084 40 H 6.945645 2.580627 2.607604 5.831931 4.984157 41 H 8.321794 5.190506 2.589462 4.773546 5.430035 42 H 5.669835 2.958622 5.834463 4.872428 2.128915 43 H 2.452485 6.809001 11.083062 6.082802 6.621431 44 H 7.964812 5.990648 6.595640 4.684771 3.126946 45 H 4.427670 8.699779 12.636814 6.990894 8.063977 46 H 4.900802 7.421513 10.094470 3.914647 6.097358 47 H 6.778662 10.862128 14.497748 8.467736 9.786859 48 H 7.115444 9.888865 12.361819 6.193080 8.263540 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042063 2.254249 0.000000 9 N 7.613453 10.939119 13.027009 0.000000 10 C 3.209964 2.970123 4.411988 10.365809 0.000000 11 C 2.487135 4.469429 5.834300 10.043274 1.555769 12 C 3.581002 2.426866 3.601457 10.440332 1.547696 13 C 4.646236 3.295227 4.151518 11.791659 1.531797 14 C 2.990742 5.401145 6.896877 10.057730 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080334 4.239048 12.903990 2.561977 17 C 5.450279 3.625340 4.532034 12.157361 2.550763 18 C 1.380407 6.091752 7.842408 6.862884 4.402046 19 C 6.838115 4.971759 4.699949 14.195378 3.854832 20 C 6.787463 4.593972 4.967233 13.508901 3.841881 21 C 6.092450 2.198801 1.321991 12.494291 3.526313 22 C 2.315317 6.488871 7.938752 7.763514 4.758429 23 C 7.360700 5.161071 5.025327 14.443272 4.321192 24 C 2.459639 6.863794 8.777010 5.388013 5.521763 25 C 6.526654 1.322102 1.355286 12.089941 4.072606 26 C 3.738952 8.063257 9.888757 4.831451 6.811538 27 C 2.839508 6.681110 8.776537 4.833390 5.579581 28 C 4.876650 8.952098 10.866427 3.508777 7.915594 29 C 4.223786 7.725780 9.861690 3.509797 6.879827 30 C 5.069494 8.800604 10.853488 2.596070 7.944412 31 C 6.473673 9.958405 12.036875 1.157859 9.274103 32 H 3.328335 4.935349 5.914351 10.939699 2.141181 33 H 3.021857 2.719782 4.205534 9.465225 2.158579 34 H 3.983154 3.302077 3.914870 11.045177 2.200462 35 H 2.745701 5.332777 7.092715 9.261811 2.808156 36 H 4.029910 5.488409 6.788956 11.017041 2.767010 37 H 3.216620 6.408051 7.849743 10.085621 3.494075 38 H 3.793322 2.056058 4.155119 9.725325 1.936520 39 H 5.212224 3.584641 4.916248 11.443647 2.722620 40 H 7.580828 5.773859 5.178985 15.045206 4.715652 41 H 7.524697 5.210718 5.614657 13.910559 4.717539 42 H 6.390482 3.226154 2.154151 13.049810 3.916049 43 H 3.357917 7.318865 8.664995 7.727041 5.768932 44 H 7.261536 2.101834 2.150317 12.339715 4.910943 45 H 4.091768 8.458396 10.125618 5.636078 7.098650 46 H 2.465313 5.913250 8.071570 5.653778 4.793304 47 H 5.842040 9.910696 11.762655 3.486958 8.898062 48 H 4.859230 7.871131 10.070583 3.488245 7.212921 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851143 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413629 5.877775 4.268772 2.216169 19 C 4.441951 4.372848 2.449437 4.864490 5.826599 20 C 4.719823 4.818158 2.436562 4.643409 6.142647 21 C 4.797963 2.528503 3.431338 6.004338 5.389247 22 C 3.914220 4.497981 6.158666 4.777194 2.434920 23 C 5.055961 5.075969 2.789396 5.168417 6.510607 24 C 4.938172 5.557739 7.015991 5.309533 3.584436 25 C 5.598199 3.472858 4.011144 6.515066 6.178058 26 C 6.158349 6.705455 8.313998 6.566653 4.720265 27 C 5.220263 5.804057 7.018259 5.359190 4.124493 28 C 7.352376 7.842393 9.418105 7.639645 5.970767 29 C 6.583370 7.084627 8.291872 6.625582 5.510188 30 C 7.534128 8.006990 9.407912 7.664511 6.299916 31 C 8.917969 9.344186 10.716217 8.976323 7.720202 32 H 1.095212 2.810896 2.639341 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184317 2.638496 34 H 2.721004 1.089966 2.898343 4.204259 3.024631 35 H 2.159029 4.166126 3.517015 1.090422 2.733230 36 H 2.170126 4.240025 2.695088 1.092390 3.442962 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226431 2.446555 2.690522 3.761479 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905856 40 H 5.161323 5.044254 3.425975 5.658817 6.477104 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941260 2.861603 3.750808 6.231784 5.522238 43 H 4.949314 5.355860 7.154967 5.826326 3.494613 44 H 6.457983 4.455883 4.798669 7.242047 7.036865 45 H 6.334393 6.879541 8.581732 6.861458 4.839883 46 H 4.573009 5.191736 6.164968 4.615526 3.722032 47 H 8.290734 8.752519 10.406924 8.609133 6.866845 48 H 7.054401 7.519980 8.542392 6.965646 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398109 4.190192 6.857559 4.126823 4.810256 22 C 6.645749 7.245282 1.368252 8.000831 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744993 1.475048 9.253361 9.116281 25 C 4.530524 4.160765 7.376250 5.128564 4.793559 26 C 9.120739 9.105979 2.508359 10.482701 10.472966 27 C 8.091301 7.513276 2.483405 9.388921 8.886504 28 C 10.315656 10.099421 3.779041 11.669334 11.478151 29 C 9.414263 8.684322 3.762842 10.693710 10.045166 30 C 10.446901 9.911030 4.266838 11.764978 11.284588 31 C 11.800688 11.136587 5.705032 13.103471 12.499013 32 H 2.764789 3.838771 4.315548 3.982448 4.802748 33 H 4.122620 4.471437 3.646380 5.449181 5.723260 34 H 2.942622 4.212122 4.664332 4.231379 5.212358 35 H 4.562688 3.779970 4.065107 5.580959 4.942167 36 H 3.396573 2.952239 5.333823 4.171890 3.800952 37 H 4.583019 4.585396 4.292717 5.540187 5.537588 38 H 3.965332 2.860466 4.912200 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330073 4.696284 7.080693 3.993461 5.207721 43 H 7.560502 8.280087 2.212982 8.906814 9.541347 44 H 5.405003 4.680738 8.118801 5.875292 5.197073 45 H 9.245223 9.498286 2.735605 10.610027 10.839688 46 H 7.320702 6.546646 2.670844 8.573779 7.909265 47 H 11.252722 11.133499 4.656008 12.615137 12.510775 48 H 9.752978 8.767691 4.633069 10.977087 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758953 8.821418 0.000000 24 C 7.918210 2.537393 9.766433 0.000000 25 C 2.090236 7.695716 5.221113 8.150173 0.000000 26 C 9.003325 3.025036 11.070237 1.401045 9.316708 27 C 8.078572 3.766074 9.710871 1.400616 7.961504 28 C 10.076466 4.406672 12.172457 2.421670 10.187055 29 C 9.257027 4.947783 10.945538 2.421382 8.959794 30 C 10.190531 5.204645 12.115773 2.791944 10.024387 31 C 11.451310 6.618714 13.392891 4.230154 11.141217 32 H 4.771644 4.231916 4.832355 5.696926 5.925476 33 H 3.247461 3.810827 6.103123 4.673961 3.887819 34 H 2.644019 4.430032 5.190935 5.953004 4.134143 35 H 6.319821 4.864807 5.706908 4.855062 6.508481 36 H 5.987930 5.799204 4.310923 6.371332 6.459729 37 H 6.876799 4.681365 5.933980 5.332533 7.535323 38 H 3.771936 5.618763 5.064297 5.613397 3.253631 39 H 4.686740 7.215977 3.373129 7.353766 4.248620 40 H 4.576620 8.516309 2.162656 9.981155 5.824621 41 H 5.648962 9.387091 2.140922 9.782585 5.311083 42 H 1.081176 6.848196 4.882671 8.255959 3.151150 43 H 7.545279 1.079838 9.791166 2.941994 8.480725 44 H 3.134362 8.546862 5.754882 8.764121 1.080414 45 H 9.151740 2.730052 11.315509 2.161486 9.687315 46 H 7.431177 4.028049 8.798801 2.145880 7.197821 47 H 10.952607 5.071801 13.167734 3.406368 11.125321 48 H 9.584070 5.889880 11.097353 3.406282 9.060862 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148990 8.075957 7.527907 8.390404 33 H 5.777822 4.945357 6.873895 6.188567 7.049709 34 H 6.985786 6.416494 8.216156 7.736853 8.546331 35 H 6.174890 4.652196 7.114090 5.834933 6.967786 36 H 7.647704 6.341393 8.703461 7.575813 8.671491 37 H 6.463143 5.534455 7.556044 6.774808 7.691223 38 H 6.953302 5.251481 7.813082 6.339510 7.545539 39 H 8.744634 6.942996 9.630141 8.022092 9.308763 40 H 11.152237 10.223573 12.387279 11.555186 12.571277 41 H 11.163649 9.422911 12.095393 10.502767 11.794635 42 H 9.271256 8.578407 10.424425 9.811879 10.669290 43 H 2.918957 4.303486 4.249726 5.302157 5.278857 44 H 9.937146 8.431372 10.706438 9.320266 10.423620 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374517 3.334601 0.000000 34 H 9.924489 2.566976 1.782948 0.000000 35 H 8.216362 3.061722 4.256659 4.694776 0.000000 36 H 9.955450 2.505354 4.743356 4.526530 1.777876 37 H 9.003821 2.489527 4.906076 4.832810 1.774883 38 H 8.724907 4.038434 2.560079 3.504352 3.444075 39 H 10.465608 4.291172 4.512847 4.671384 3.443197 40 H 13.936259 4.519375 6.127594 4.697638 6.468642 41 H 12.945121 5.776035 6.578455 6.220292 5.492454 42 H 11.976994 4.679788 3.639200 2.536350 6.705830 43 H 6.621324 5.168723 4.626636 5.191920 5.927364 44 H 11.451974 6.865457 4.777050 5.185850 7.122940 45 H 4.587883 6.828337 5.988019 6.993152 6.630795 46 H 4.602632 5.585730 4.437676 5.914275 3.810974 47 H 2.673017 8.952836 7.771416 9.058211 8.129100 48 H 2.673021 8.063406 6.671874 8.275744 6.063589 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797242 0.000000 39 H 3.077618 4.621772 2.399862 0.000000 40 H 4.995303 6.212455 5.991677 4.955479 0.000000 41 H 4.453615 6.224429 4.735081 2.503623 4.296627 42 H 6.210654 6.993535 4.582500 5.349890 4.205981 43 H 6.844187 5.659181 6.596729 8.270928 9.355823 44 H 7.145238 8.296228 3.771422 4.611088 6.599779 45 H 7.949037 6.662832 7.476490 9.249032 11.191682 46 H 5.522665 4.943139 4.327206 5.919783 9.460108 47 H 9.684756 8.462137 8.848605 10.690277 13.295989 48 H 7.829896 7.198191 6.429629 8.000164 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132306 0.000000 43 H 10.429068 7.498155 0.000000 44 H 5.515681 4.167306 9.335141 0.000000 45 H 11.601649 9.297561 2.271418 10.387048 0.000000 46 H 8.400221 7.998485 4.771075 7.636404 4.294261 47 H 13.148883 11.253791 4.707470 11.655026 2.462723 48 H 10.447388 10.229872 6.321822 9.306429 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893468 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463690226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003092 -0.000001852 2 9 0.000000259 -0.000002372 -0.000000695 3 9 -0.000000148 0.000001236 -0.000000329 4 8 -0.000000314 0.000001556 0.000000580 5 7 -0.000000088 -0.000001198 0.000002897 6 7 0.000000058 -0.000000302 -0.000001415 7 7 -0.000000162 0.000000169 0.000004070 8 7 -0.000000351 -0.000001472 0.000004771 9 7 -0.000000391 0.000002664 0.000000153 10 6 -0.000000224 0.000000065 -0.000000006 11 6 0.000000201 -0.000000508 -0.000001701 12 6 -0.000000127 -0.000001273 0.000001238 13 6 -0.000000233 0.000000238 0.000000100 14 6 0.000000044 0.000001034 -0.000002824 15 6 0.000000011 -0.000001066 -0.000001561 16 6 0.000000385 -0.000000774 -0.000000624 17 6 0.000000079 0.000001905 0.000000543 18 6 0.000000397 -0.000001125 -0.000000936 19 6 0.000000265 -0.000000621 -0.000000310 20 6 -0.000000072 0.000002270 -0.000000056 21 6 0.000000187 -0.000001934 0.000003306 22 6 0.000000273 -0.000002695 -0.000001702 23 6 -0.000000316 0.000000887 -0.000000083 24 6 0.000000133 -0.000000317 -0.000001005 25 6 -0.000000310 0.000000225 0.000004629 26 6 0.000000119 -0.000001156 -0.000001344 27 6 -0.000000034 0.000001404 -0.000000447 28 6 0.000000067 -0.000000383 -0.000000932 29 6 -0.000000359 0.000002117 -0.000000264 30 6 -0.000000286 0.000001199 -0.000000296 31 6 0.000000262 0.000002248 -0.000000308 32 1 0.000000290 -0.000001445 -0.000002109 33 1 0.000000048 -0.000001414 0.000001510 34 1 0.000000215 -0.000002534 0.000000776 35 1 -0.000000031 0.000001987 -0.000002388 36 1 0.000000063 0.000001469 -0.000002899 37 1 0.000000211 0.000000646 -0.000004052 38 1 -0.000000175 0.000001469 0.000001717 39 1 -0.000000335 0.000002892 0.000000412 40 1 0.000000163 -0.000001617 -0.000000735 41 1 -0.000000386 0.000003445 0.000000228 42 1 0.000000115 -0.000003116 0.000002894 43 1 0.000000427 -0.000003703 -0.000001694 44 1 -0.000000497 0.000001070 0.000005729 45 1 0.000000315 -0.000002429 -0.000001685 46 1 -0.000000209 0.000001956 -0.000000325 47 1 0.000000194 -0.000000994 -0.000001192 48 1 -0.000000286 0.000003388 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005729 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000101 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 16 115 DE= -2.73D-11 DEPred=-2.12D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.52736762D-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: 0.29127 0.70873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 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3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.762468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560148 2.612007 2 9 0 -3.552211 -0.911021 1.745668 3 9 0 -6.943075 -0.983051 -1.477797 4 8 0 -0.785011 0.298123 -1.230235 5 7 0 -2.192980 2.003648 0.779002 6 7 0 1.566530 -1.041452 0.239811 7 7 0 -1.985869 2.739942 -0.332058 8 7 0 -3.815934 3.469121 0.763751 9 7 0 8.688772 0.796600 -1.724853 10 6 0 -1.505401 -0.183546 -0.122292 11 6 0 -0.868997 -1.543430 0.285292 12 6 0 -1.379011 0.831678 1.039047 13 6 0 -2.976902 -0.398789 -0.489385 14 6 0 -0.780945 -2.493043 -0.912045 15 6 0 0.495678 -1.356663 0.897395 16 6 0 -3.934028 -0.757210 0.457714 17 6 0 -3.423582 -0.245667 -1.802504 18 6 0 2.664845 -0.936504 1.069397 19 6 0 -5.270649 -0.959322 0.161970 20 6 0 -4.756602 -0.439929 -2.153058 21 6 0 -3.293470 2.441145 1.410247 22 6 0 2.410088 -1.179615 2.391558 23 6 0 -5.655598 -0.793385 -1.159914 24 6 0 3.969120 -0.574428 0.483279 25 6 0 -2.982703 3.607690 -0.296118 26 6 0 5.153935 -0.668111 1.225143 27 6 0 4.027185 -0.127005 -0.842681 28 6 0 6.370081 -0.314363 0.662814 29 6 0 5.239200 0.227722 -1.415810 30 6 0 6.414212 0.136013 -0.662036 31 6 0 7.674191 0.501969 -1.251084 32 1 0 -1.523723 -1.975471 1.049598 33 1 0 -0.333117 1.138595 1.117529 34 1 0 -1.706389 0.406866 1.987933 35 1 0 -0.117203 -2.072680 -1.668194 36 1 0 -1.769032 -2.648671 -1.351115 37 1 0 -0.384587 -3.459324 -0.593051 38 1 0 -1.019291 1.235598 -1.346970 39 1 0 -2.698138 0.024326 -2.560904 40 1 0 -5.980149 -1.232952 0.932580 41 1 0 -5.100875 -0.322042 -3.173285 42 1 0 -3.660534 1.989056 2.321192 43 1 0 3.088551 -1.148526 3.231064 44 1 0 -3.105045 4.364406 -1.057502 45 1 0 5.132295 -1.031886 2.246734 46 1 0 3.108883 -0.059828 -1.414084 47 1 0 7.285564 -0.389936 1.238594 48 1 0 5.282065 0.576317 -2.441566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972950 3.358161 6.047886 2.988014 0.000000 6 N 2.561388 5.337239 8.681415 3.079811 4.867984 7 N 5.886529 4.483292 6.304546 2.865531 1.348880 8 N 7.040641 4.496594 5.884334 4.818476 2.186739 9 N 9.346851 12.837528 15.734765 9.499772 11.231151 10 C 3.803263 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568460 2.873866 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827551 14 C 3.954426 4.152848 6.369615 2.809247 5.007366 15 C 1.745486 4.159755 7.817683 2.984173 4.305181 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216646 3.612307 3.610541 2.754135 3.638402 18 C 2.535674 6.253781 9.939945 4.325981 5.685709 19 C 6.529119 2.337405 2.342309 4.862135 4.316477 20 C 7.368813 4.107621 2.351941 4.143653 4.597848 21 C 5.815151 3.378827 5.778022 4.225761 1.341996 22 C 1.715946 6.003193 10.123844 5.050718 5.824237 23 C 7.474331 3.588939 1.339634 4.991890 4.855154 24 C 3.982022 7.633959 11.094539 5.128277 6.686210 25 C 7.007686 4.991190 6.177040 4.081134 2.086264 26 C 4.701166 8.725074 12.399304 6.498735 7.830357 27 C 4.971839 8.047451 11.021924 4.846458 6.772000 28 C 6.076209 9.999023 13.500722 7.426582 8.872017 29 C 6.289647 9.411726 12.242453 6.027479 7.950372 30 C 6.757451 10.306449 13.428883 7.223429 8.924595 31 C 8.191465 11.705091 14.694257 8.461683 10.185154 32 H 2.791065 2.394228 6.061518 3.303417 4.044071 33 H 3.270010 3.867563 7.411387 2.534285 2.078944 34 H 3.209299 2.280916 6.431644 3.349234 2.061067 35 H 4.397428 4.980279 6.914917 2.501696 5.187877 36 H 4.821210 3.973565 5.437009 3.109100 5.134316 37 H 3.894850 4.690127 7.066008 3.832068 5.915816 38 H 5.159964 4.537407 6.326986 0.973331 2.546999 39 H 6.416326 4.488973 4.495267 2.346423 3.915083 40 H 6.945646 2.580627 2.607604 5.831931 4.984156 41 H 8.321794 5.190506 2.589462 4.773545 5.430034 42 H 5.669837 2.958617 5.834451 4.872425 2.128915 43 H 2.452486 6.809003 11.083063 6.082801 6.621433 44 H 7.964811 5.990647 6.595637 4.684769 3.126946 45 H 4.427670 8.699788 12.636815 6.990904 8.064016 46 H 4.900800 7.421504 10.094467 3.914631 6.097320 47 H 6.778662 10.862137 14.497750 8.467746 9.786892 48 H 7.115442 9.888859 12.361818 6.193071 8.263512 6 7 8 9 10 6 N 0.000000 7 N 5.219723 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613453 10.939123 13.027018 0.000000 10 C 3.209966 2.970124 4.411985 10.365811 0.000000 11 C 2.487135 4.469430 5.834298 10.043275 1.555769 12 C 3.581006 2.426866 3.601457 10.440336 1.547696 13 C 4.646236 3.295229 4.151512 11.791661 1.531797 14 C 2.990741 5.401145 6.896873 10.057731 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512206 4.080335 4.239042 12.903991 2.561977 17 C 5.450279 3.625340 4.532025 12.157362 2.550762 18 C 1.380407 6.091754 7.842414 6.862883 4.402047 19 C 6.838115 4.971761 4.699941 14.195379 3.854832 20 C 6.787462 4.593973 4.967223 13.508902 3.841881 21 C 6.092454 2.198801 1.321991 12.494298 3.526311 22 C 2.315317 6.488871 7.938757 7.763513 4.758429 23 C 7.360700 5.161072 5.025317 14.443274 4.321192 24 C 2.459639 6.863798 8.777017 5.388012 5.521764 25 C 6.526657 1.322102 1.355286 12.089947 4.072604 26 C 3.738949 8.063281 9.888788 4.831451 6.811545 27 C 2.839512 6.681089 8.776518 4.833390 5.579576 28 C 4.876648 8.952120 10.866456 3.508777 7.915600 29 C 4.223789 7.725761 9.861674 3.509797 6.879824 30 C 5.069494 8.800607 10.853496 2.596070 7.944414 31 C 6.473674 9.958409 12.036883 1.157859 9.274105 32 H 3.328334 4.935349 5.914349 10.939699 2.141181 33 H 3.021862 2.719780 4.205535 9.465230 2.158579 34 H 3.983158 3.302077 3.914871 11.045181 2.200462 35 H 2.745701 5.332777 7.092710 9.261813 2.808155 36 H 4.029909 5.488410 6.788950 11.017042 2.767011 37 H 3.216617 6.408051 7.849739 10.085619 3.494075 38 H 3.793322 2.056058 4.155116 9.725327 1.936520 39 H 5.212224 3.584641 4.916239 11.443648 2.722620 40 H 7.580828 5.773861 5.178978 15.045207 4.715652 41 H 7.524697 5.210718 5.614646 13.910560 4.717539 42 H 6.390487 3.226154 2.154151 13.049819 3.916046 43 H 3.357917 7.318863 8.664999 7.727037 5.768932 44 H 7.261538 2.101835 2.150317 12.339721 4.910942 45 H 4.091762 8.458435 10.125666 5.636079 7.098660 46 H 2.465321 5.913205 8.071527 5.653778 4.793292 47 H 5.842037 9.910729 11.762698 3.486958 8.898071 48 H 4.859235 7.871097 10.070550 3.488245 7.212914 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581500 4.887163 18 C 3.670316 4.413633 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719823 4.818157 2.436562 4.643408 6.142646 21 C 4.797961 2.528503 3.431332 6.004335 5.389249 22 C 3.914220 4.497984 6.158667 4.777194 2.434920 23 C 5.055960 5.075969 2.789396 5.168415 6.510607 24 C 4.938172 5.557744 7.015991 5.309532 3.584436 25 C 5.598198 3.472857 4.011142 6.515063 6.178058 26 C 6.158345 6.705474 8.314003 6.566640 4.720263 27 C 5.220266 5.804044 7.018256 5.359204 4.124495 28 C 7.352373 7.842410 9.418109 7.639634 5.970765 29 C 6.583373 7.084617 8.291870 6.625594 5.510190 30 C 7.534128 8.006994 9.407913 7.664511 6.299916 31 C 8.917969 9.344190 10.716218 8.976323 7.720202 32 H 1.095212 2.810896 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721005 1.089966 2.898343 4.204259 3.024633 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761480 3.748615 39 H 3.728866 3.918107 2.132587 3.568124 4.905855 40 H 5.161322 5.044254 3.425975 5.658815 6.477104 41 H 5.600208 5.738213 3.423518 5.337438 6.997305 42 H 4.941258 2.861602 3.750800 6.231779 5.522240 43 H 4.949314 5.355862 7.154968 5.826327 3.494614 44 H 6.457982 4.455882 4.798667 7.242045 7.036864 45 H 6.334386 6.879570 8.581738 6.861434 4.839878 46 H 4.573017 5.191707 6.164960 4.615554 3.722036 47 H 8.290730 8.752544 10.406930 8.609116 6.866843 48 H 7.054406 7.519961 8.542387 6.965666 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398103 4.190185 6.857566 4.126816 4.810247 22 C 6.645750 7.245282 1.368252 8.000832 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744993 1.475048 9.253362 9.116281 25 C 4.530522 4.160761 7.376254 5.128562 4.793554 26 C 9.120743 9.105982 2.508358 10.482705 10.472968 27 C 8.091298 7.513273 2.483405 9.388919 8.886502 28 C 10.315661 10.099423 3.779040 11.669337 11.478152 29 C 9.414260 8.684320 3.762842 10.693708 10.045165 30 C 10.446902 9.911031 4.266837 11.764978 11.284588 31 C 11.800690 11.136588 5.705032 13.103472 12.499014 32 H 2.764789 3.838772 4.315548 3.982448 4.802749 33 H 4.122619 4.471437 3.646386 5.449181 5.723259 34 H 2.942622 4.212121 4.664336 4.231379 5.212358 35 H 4.562686 3.779968 4.065107 5.580956 4.942164 36 H 3.396571 2.952239 5.333822 4.171888 3.800951 37 H 4.583018 4.585396 4.292714 5.540186 5.537588 38 H 3.965332 2.860467 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330064 4.696275 7.080700 3.993451 5.207711 43 H 7.560504 8.280087 2.212981 8.906815 9.541347 44 H 5.405002 4.680734 8.118804 5.875291 5.197068 45 H 9.245229 9.498289 2.735604 10.610031 10.839689 46 H 7.320694 6.546641 2.670844 8.573774 7.909261 47 H 11.252729 11.133503 4.656008 12.615142 12.510778 48 H 9.752974 8.767688 4.633069 10.977084 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758945 8.821418 0.000000 24 C 7.918217 2.537392 9.766433 0.000000 25 C 2.090236 7.695719 5.221109 8.150178 0.000000 26 C 9.003354 3.025038 11.070239 1.401045 9.316736 27 C 8.078556 3.766071 9.710870 1.400616 7.961482 28 C 10.076493 4.406672 12.172460 2.421670 10.187081 29 C 9.257013 4.947780 10.945537 2.421381 8.959775 30 C 10.190538 5.204644 12.115774 2.791943 10.024392 31 C 11.451318 6.618712 13.392892 4.230154 11.141223 32 H 4.771642 4.231916 4.832355 5.696926 5.925475 33 H 3.247462 3.810829 6.103122 4.673967 3.887819 34 H 2.644020 4.430036 5.190935 5.953009 4.134143 35 H 6.319817 4.864808 5.706905 4.855062 6.508478 36 H 5.987926 5.799204 4.310921 6.371331 6.459726 37 H 6.876796 4.681364 5.933980 5.332530 7.535320 38 H 3.771933 5.618762 5.064298 5.613398 3.253628 39 H 4.686733 7.215977 3.373129 7.353766 4.248615 40 H 4.576613 8.516310 2.162656 9.981156 5.824620 41 H 5.648954 9.387091 2.140922 9.782585 5.311077 42 H 1.081176 6.848203 4.882660 8.255967 3.151150 43 H 7.545284 1.079838 9.791167 2.941992 8.480727 44 H 3.134362 8.546864 5.754879 8.764126 1.080414 45 H 9.151786 2.730057 11.315511 2.161485 9.687360 46 H 7.431139 4.028045 8.798798 2.145881 7.197774 47 H 10.952646 5.071803 13.167737 3.406368 11.125361 48 H 9.584042 5.889876 11.097351 3.406282 9.060825 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777846 4.945341 6.873916 6.188555 7.049714 34 H 6.985804 6.416483 8.216172 7.736844 8.546335 35 H 6.174878 4.652212 7.114081 5.834947 6.967787 36 H 7.647692 6.341406 8.703451 7.575825 8.671492 37 H 6.463121 5.534473 7.556026 6.774823 7.691220 38 H 6.953315 5.251468 7.813093 6.339500 7.545540 39 H 8.744636 6.942993 9.630144 8.022091 9.308764 40 H 11.152240 10.223571 12.387282 11.555184 12.571278 41 H 11.163649 9.422910 12.095394 10.502767 11.794635 42 H 9.271285 8.578393 10.424452 9.811868 10.669298 43 H 2.918961 4.303480 4.249727 5.302150 5.278853 44 H 9.937175 8.431348 10.706465 9.320245 10.423625 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374522 3.334601 0.000000 34 H 9.924493 2.566977 1.782948 0.000000 35 H 8.216364 3.061722 4.256661 4.694777 0.000000 36 H 9.955451 2.505354 4.743357 4.526530 1.777876 37 H 9.003819 2.489527 4.906077 4.832811 1.774883 38 H 8.724909 4.038434 2.560078 3.504351 3.444074 39 H 10.465609 4.291173 4.512847 4.671383 3.443195 40 H 13.936260 4.519375 6.127594 4.697637 6.468640 41 H 12.945122 5.776035 6.578455 6.220291 5.492451 42 H 11.977002 4.679785 3.639202 2.536350 6.705826 43 H 6.621321 5.168724 4.626636 5.191923 5.927365 44 H 11.451980 6.865457 4.777050 5.185850 7.122937 45 H 4.587884 6.828329 5.988057 6.993181 6.630773 46 H 4.602633 5.585737 4.437640 5.914251 3.811007 47 H 2.673017 8.952831 7.771446 9.058235 8.129084 48 H 2.673021 8.063412 6.671851 8.275727 6.063612 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621772 2.399863 0.000000 40 H 4.995301 6.212454 5.991677 4.955479 0.000000 41 H 4.453615 6.224429 4.735082 2.503623 4.296627 42 H 6.210647 6.993532 4.582497 5.349882 4.205971 43 H 6.844188 5.659181 6.596727 8.270928 9.355825 44 H 7.145236 8.296226 3.771420 4.611083 6.599778 45 H 7.949014 6.662794 7.476510 9.249035 11.191686 46 H 5.522692 4.943177 4.327176 5.919778 9.460103 47 H 9.684739 8.462109 8.848622 10.690281 13.295994 48 H 7.829917 7.198219 6.429609 8.000161 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429068 7.498162 0.000000 44 H 5.515675 4.167306 9.335141 0.000000 45 H 11.601649 9.297606 2.271432 10.387094 0.000000 46 H 8.400219 7.998451 4.771067 7.636354 4.294261 47 H 13.148884 11.253830 4.707475 11.655067 2.462725 48 H 10.447388 10.229848 6.321813 9.306389 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464875784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3358 2817. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000407 -0.000003139 -0.000001811 2 9 0.000000314 -0.000002414 -0.000000500 3 9 -0.000000009 0.000001255 -0.000000265 4 8 -0.000000242 0.000001426 0.000000594 5 7 0.000000002 -0.000001141 0.000002803 6 7 0.000000028 -0.000000245 -0.000001284 7 7 -0.000000263 0.000000330 0.000003589 8 7 -0.000000175 -0.000001293 0.000004786 9 7 -0.000000310 0.000002719 0.000000126 10 6 0.000000068 0.000000023 0.000000021 11 6 0.000000180 -0.000000459 -0.000001668 12 6 -0.000000001 -0.000001475 0.000001234 13 6 0.000000130 0.000000391 -0.000000006 14 6 0.000000093 0.000001043 -0.000002835 15 6 0.000000255 -0.000001023 -0.000001661 16 6 0.000000003 -0.000000896 -0.000000364 17 6 -0.000000296 0.000001913 0.000000093 18 6 0.000000150 -0.000001092 -0.000001399 19 6 0.000000035 -0.000000623 -0.000000503 20 6 -0.000000213 0.000002209 0.000000198 21 6 -0.000000200 -0.000001890 0.000003495 22 6 0.000000346 -0.000002741 -0.000001549 23 6 -0.000000094 0.000000962 -0.000000295 24 6 0.000000167 -0.000000302 -0.000001001 25 6 -0.000000246 0.000000028 0.000004817 26 6 0.000000148 -0.000001110 -0.000001289 27 6 -0.000000105 0.000001300 -0.000000451 28 6 0.000000068 -0.000000323 -0.000000929 29 6 -0.000000210 0.000002078 -0.000000239 30 6 -0.000000145 0.000001262 -0.000000417 31 6 -0.000000042 0.000002127 -0.000000182 32 1 0.000000247 -0.000001434 -0.000002097 33 1 0.000000047 -0.000001401 0.000001510 34 1 0.000000178 -0.000002565 0.000000838 35 1 -0.000000044 0.000001987 -0.000002371 36 1 0.000000032 0.000001471 -0.000002909 37 1 0.000000196 0.000000667 -0.000004040 38 1 -0.000000247 0.000001536 0.000001745 39 1 -0.000000284 0.000002884 0.000000455 40 1 0.000000201 -0.000001610 -0.000000718 41 1 -0.000000323 0.000003439 0.000000327 42 1 0.000000128 -0.000003126 0.000002955 43 1 0.000000461 -0.000003711 -0.000001606 44 1 -0.000000457 0.000001013 0.000005775 45 1 0.000000315 -0.000002336 -0.000001698 46 1 -0.000000168 0.000001899 -0.000000314 47 1 0.000000175 -0.000000932 -0.000001172 48 1 -0.000000299 0.000003321 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005775 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000044 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 116 DE= 0.00D+00 DEPred=-3.76D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.94204097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66084 0.33916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 -0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 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D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000012 0.000004 NO Predicted change in Energy=-8.660824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560148 2.612005 2 9 0 -3.552209 -0.911022 1.745666 3 9 0 -6.943074 -0.983046 -1.477799 4 8 0 -0.785010 0.298130 -1.230233 5 7 0 -2.192983 2.003647 0.779010 6 7 0 1.566531 -1.041450 0.239811 7 7 0 -1.985873 2.739946 -0.332048 8 7 0 -3.815949 3.469107 0.763754 9 7 0 8.688776 0.796589 -1.724856 10 6 0 -1.505400 -0.183542 -0.122291 11 6 0 -0.868996 -1.543427 0.285289 12 6 0 -1.379011 0.831678 1.039051 13 6 0 -2.976900 -0.398785 -0.489385 14 6 0 -0.780944 -2.493038 -0.912050 15 6 0 0.495679 -1.356661 0.897393 16 6 0 -3.934027 -0.757208 0.457713 17 6 0 -3.423580 -0.245660 -1.802503 18 6 0 2.664847 -0.936503 1.069397 19 6 0 -5.270648 -0.959321 0.161968 20 6 0 -4.756600 -0.439922 -2.153059 21 6 0 -3.293479 2.441134 1.410250 22 6 0 2.410089 -1.179615 2.391557 23 6 0 -5.655597 -0.793381 -1.159916 24 6 0 3.969122 -0.574429 0.483278 25 6 0 -2.982713 3.607685 -0.296111 26 6 0 5.153934 -0.668093 1.225149 27 6 0 4.027190 -0.127027 -0.842688 28 6 0 6.370081 -0.314348 0.662819 29 6 0 5.239205 0.227698 -1.415819 30 6 0 6.414214 0.136007 -0.662038 31 6 0 7.674195 0.501960 -1.251087 32 1 0 -1.523722 -1.975470 1.049595 33 1 0 -0.333117 1.138597 1.117531 34 1 0 -1.706386 0.406864 1.987936 35 1 0 -0.117203 -2.072673 -1.668198 36 1 0 -1.769030 -2.648666 -1.351119 37 1 0 -0.384584 -3.459319 -0.593057 38 1 0 -1.019291 1.235605 -1.346965 39 1 0 -2.698136 0.024335 -2.560903 40 1 0 -5.980148 -1.232951 0.932577 41 1 0 -5.100873 -0.322033 -3.173286 42 1 0 -3.660543 1.989041 2.321193 43 1 0 3.088551 -1.148529 3.231064 44 1 0 -3.105058 4.364402 -1.057494 45 1 0 5.132293 -1.031851 2.246746 46 1 0 3.108890 -0.059863 -1.414095 47 1 0 7.285562 -0.389906 1.238604 48 1 0 5.282073 0.576277 -2.441579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536156 4.239742 6.294796 0.000000 5 N 4.972948 3.358157 6.047883 2.988014 0.000000 6 N 2.561387 5.337239 8.681415 3.079813 4.867987 7 N 5.886528 4.483288 6.304543 2.865531 1.348880 8 N 7.040640 4.496581 5.884313 4.818472 2.186739 9 N 9.346852 12.837530 15.734766 9.499775 11.231162 10 C 3.803263 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119659 6.349561 2.386461 3.818172 12 C 3.568459 2.873865 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416387 2.827549 14 C 3.954427 4.152847 6.369615 2.809249 5.007366 15 C 1.745486 4.159755 7.817683 2.984173 4.305181 16 C 5.219140 1.352134 3.584909 3.725481 3.279755 17 C 6.216645 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253781 9.939945 4.325983 5.685711 19 C 6.529118 2.337405 2.342309 4.862134 4.316473 20 C 7.368813 4.107621 2.351941 4.143653 4.597847 21 C 5.815149 3.378816 5.778008 4.225758 1.341996 22 C 1.715946 6.003192 10.123844 5.050718 5.824237 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633959 11.094539 5.128279 6.686214 25 C 7.007684 4.991182 6.177027 4.081132 2.086264 26 C 4.701166 8.725073 12.399304 6.498734 7.830353 27 C 4.971839 8.047454 11.021925 4.846465 6.772017 28 C 6.076209 9.999021 13.500722 7.426581 8.872016 29 C 6.289648 9.411729 12.242453 6.027485 7.950389 30 C 6.757452 10.306450 13.428883 7.223432 8.924603 31 C 8.191466 11.705093 14.694257 8.461686 10.185163 32 H 2.791066 2.394227 6.061518 3.303417 4.044070 33 H 3.270011 3.867563 7.411386 2.534282 2.078944 34 H 3.209295 2.280917 6.431647 3.349234 2.061067 35 H 4.397430 4.980278 6.914916 2.501697 5.187878 36 H 4.821210 3.973564 5.437009 3.109103 5.134317 37 H 3.894850 4.690127 7.066009 3.832070 5.915815 38 H 5.159963 4.537406 6.326985 0.973331 2.547000 39 H 6.416326 4.488972 4.495267 2.346423 3.915083 40 H 6.945646 2.580627 2.607603 5.831930 4.984153 41 H 8.321794 5.190506 2.589462 4.773545 5.430033 42 H 5.669835 2.958603 5.834437 4.872422 2.128915 43 H 2.452486 6.809003 11.083063 6.082801 6.621434 44 H 7.964810 5.990639 6.595622 4.684766 3.126946 45 H 4.427670 8.699785 12.636815 6.990901 8.064004 46 H 4.900800 7.421510 10.094469 3.914642 6.097346 47 H 6.778662 10.862134 14.497749 8.467743 9.786885 48 H 7.115443 9.888864 12.361819 6.193079 8.263537 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939135 13.027036 0.000000 10 C 3.209967 2.970124 4.411979 10.365814 0.000000 11 C 2.487135 4.469430 5.834292 10.043274 1.555769 12 C 3.581007 2.426866 3.601456 10.440342 1.547696 13 C 4.646237 3.295227 4.151500 11.791662 1.531796 14 C 2.990740 5.401146 6.896866 10.057727 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512206 4.080333 4.239027 12.903993 2.561977 17 C 5.450279 3.625340 4.532012 12.157363 2.550762 18 C 1.380407 6.091758 7.842419 6.862884 4.402048 19 C 6.838115 4.971757 4.699922 14.195380 3.854831 20 C 6.787462 4.593971 4.967206 13.508902 3.841881 21 C 6.092456 2.198801 1.321991 12.494313 3.526306 22 C 2.315317 6.488872 7.938760 7.763514 4.758429 23 C 7.360700 5.161070 5.025298 14.443275 4.321192 24 C 2.459639 6.863803 8.777026 5.388013 5.521766 25 C 6.526660 1.322102 1.355286 12.089964 4.072600 26 C 3.738950 8.063277 9.888787 4.831451 6.811543 27 C 2.839510 6.681108 8.776541 4.833391 5.579581 28 C 4.876649 8.952119 10.866459 3.508777 7.915600 29 C 4.223787 7.725781 9.861698 3.509797 6.879828 30 C 5.069494 8.800617 10.853510 2.596070 7.944415 31 C 6.473674 9.958419 12.036900 1.157859 9.274107 32 H 3.328334 4.935348 5.914341 10.939698 2.141181 33 H 3.021865 2.719779 4.205538 9.465236 2.158578 34 H 3.983157 3.302077 3.914871 11.045184 2.200462 35 H 2.745701 5.332778 7.092704 9.261810 2.808155 36 H 4.029909 5.488412 6.788941 11.017039 2.767012 37 H 3.216614 6.408052 7.849732 10.085612 3.494075 38 H 3.793325 2.056059 4.155113 9.725333 1.936520 39 H 5.212224 3.584642 4.916229 11.443649 2.722620 40 H 7.580829 5.773857 5.178959 15.045208 4.715652 41 H 7.524697 5.210717 5.614629 13.910560 4.717539 42 H 6.390488 3.226154 2.154151 13.049833 3.916041 43 H 3.357917 7.318865 8.665005 7.727040 5.768932 44 H 7.261542 2.101835 2.150317 12.339740 4.910938 45 H 4.091764 8.458422 10.125656 5.636079 7.098657 46 H 2.465317 5.913236 8.071558 5.653778 4.793300 47 H 5.842038 9.910722 11.762696 3.486958 8.898069 48 H 4.859233 7.871126 10.070583 3.488245 7.212920 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545275 3.662698 1.395439 3.581500 4.887162 18 C 3.670317 4.413634 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719823 4.818157 2.436562 4.643407 6.142646 21 C 4.797956 2.528503 3.431323 6.004329 5.389248 22 C 3.914220 4.497983 6.158667 4.777194 2.434920 23 C 5.055960 5.075969 2.789396 5.168415 6.510607 24 C 4.938172 5.557746 7.015992 5.309531 3.584436 25 C 5.598195 3.472857 4.011134 6.515059 6.178058 26 C 6.158347 6.705469 8.314002 6.566644 4.720264 27 C 5.220264 5.804056 7.018259 5.359195 4.124494 28 C 7.352374 7.842407 9.418108 7.639637 5.970766 29 C 6.583371 7.084628 8.291872 6.625585 5.510189 30 C 7.534128 8.006998 9.407914 7.664508 6.299916 31 C 8.917969 9.344195 10.716220 8.976321 7.720203 32 H 1.095213 2.810895 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638499 34 H 2.721004 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166127 3.517012 1.090422 2.733232 36 H 2.170126 4.240027 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723504 38 H 3.226432 2.446554 2.690522 3.761481 3.748616 39 H 3.728866 3.918107 2.132587 3.568125 4.905856 40 H 5.161323 5.044254 3.425975 5.658815 6.477104 41 H 5.600208 5.738213 3.423518 5.337438 6.997305 42 H 4.941252 2.861602 3.750791 6.231772 5.522238 43 H 4.949314 5.355862 7.154967 5.826327 3.494614 44 H 6.457979 4.455881 4.798659 7.242041 7.036864 45 H 6.334389 6.879560 8.581736 6.861444 4.839880 46 H 4.573013 5.191726 6.164965 4.615538 3.722034 47 H 8.290732 8.752537 10.406928 8.609122 6.866844 48 H 7.054403 7.519977 8.542391 6.965653 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398091 4.190176 6.857570 4.126802 4.810237 22 C 6.645750 7.245282 1.368252 8.000832 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530513 4.160752 7.376258 5.128550 4.793543 26 C 9.120742 9.105981 2.508358 10.482704 10.472967 27 C 8.091301 7.513275 2.483405 9.388921 8.886503 28 C 10.315660 10.099423 3.779040 11.669336 11.478152 29 C 9.414263 8.684322 3.762842 10.693710 10.045166 30 C 10.446903 9.911031 4.266838 11.764979 11.284588 31 C 11.800691 11.136589 5.705032 13.103474 12.499014 32 H 2.764788 3.838771 4.315548 3.982448 4.802749 33 H 4.122619 4.471435 3.646388 5.449180 5.723258 34 H 2.942624 4.212123 4.664335 4.231381 5.212360 35 H 4.562685 3.779966 4.065108 5.580955 4.942163 36 H 3.396571 2.952240 5.333822 4.171888 3.800952 37 H 4.583019 4.585396 4.292712 5.540187 5.537588 38 H 3.965331 2.860467 4.912202 5.016833 4.174285 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330051 4.696266 7.080703 3.993435 5.207700 43 H 7.560503 8.280086 2.212981 8.906815 9.541347 44 H 5.404992 4.680724 8.118809 5.875278 5.197056 45 H 9.245227 9.498288 2.735605 10.610030 10.839689 46 H 7.320699 6.546644 2.670843 8.573777 7.909263 47 H 11.252727 11.133502 4.656008 12.615141 12.510777 48 H 9.752978 8.767691 4.633069 10.977087 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826674 0.000000 23 C 4.758933 8.821418 0.000000 24 C 7.918224 2.537393 9.766434 0.000000 25 C 2.090236 7.695721 5.221097 8.150186 0.000000 26 C 9.003352 3.025037 11.070239 1.401045 9.316734 27 C 8.078575 3.766072 9.710871 1.400616 7.961505 28 C 10.076494 4.406672 12.172459 2.421670 10.187083 29 C 9.257033 4.947781 10.945538 2.421382 8.959799 30 C 10.190550 5.204645 12.115775 2.791943 10.024405 31 C 11.451331 6.618713 13.392893 4.230154 11.141239 32 H 4.771635 4.231916 4.832355 5.696926 5.925470 33 H 3.247465 3.810831 6.103122 4.673970 3.887819 34 H 2.644020 4.430033 5.190937 5.953009 4.134143 35 H 6.319813 4.864809 5.706904 4.855062 6.508475 36 H 5.987919 5.799204 4.310922 6.371331 6.459722 37 H 6.876791 4.681364 5.933981 5.332526 7.535317 38 H 3.771932 5.618762 5.064297 5.613402 3.253626 39 H 4.686727 7.215977 3.373129 7.353767 4.248608 40 H 4.576600 8.516310 2.162656 9.981156 5.824608 41 H 5.648944 9.387091 2.140922 9.782585 5.311066 42 H 1.081176 6.848205 4.882646 8.255973 3.151150 43 H 7.545287 1.079838 9.791167 2.941993 8.480730 44 H 3.134362 8.546867 5.754865 8.764135 1.080414 45 H 9.151775 2.730055 11.315510 2.161485 9.687349 46 H 7.431167 4.028046 8.798800 2.145881 7.197807 47 H 10.952642 5.071802 13.167736 3.406368 11.125356 48 H 9.584069 5.889878 11.097353 3.406282 9.060859 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777841 4.945356 6.873913 6.188568 7.049719 34 H 6.985798 6.416491 8.216167 7.736852 8.546337 35 H 6.174883 4.652203 7.114084 5.834938 6.967785 36 H 7.647696 6.341399 8.703454 7.575818 8.671490 37 H 6.463126 5.534459 7.556029 6.774809 7.691215 38 H 6.953312 5.251479 7.813092 6.339510 7.545545 39 H 8.744636 6.942996 9.630143 8.022092 9.308765 40 H 11.152240 10.223573 12.387282 11.555187 12.571279 41 H 11.163649 9.422911 12.095394 10.502767 11.794635 42 H 9.271283 8.578411 10.424453 9.811886 10.669309 43 H 2.918959 4.303483 4.249727 5.302154 5.278855 44 H 9.937174 8.431372 10.706468 9.320271 10.423640 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374527 3.334602 0.000000 34 H 9.924495 2.566976 1.782948 0.000000 35 H 8.216361 3.061722 4.256661 4.694776 0.000000 36 H 9.955448 2.505353 4.743358 4.526531 1.777876 37 H 9.003813 2.489528 4.906077 4.832810 1.774883 38 H 8.724914 4.038434 2.560076 3.504352 3.444076 39 H 10.465610 4.291173 4.512846 4.671385 3.443194 40 H 13.936262 4.519376 6.127594 4.697640 6.468639 41 H 12.945122 5.776035 6.578453 6.220293 5.492449 42 H 11.977015 4.679777 3.639206 2.536351 6.705820 43 H 6.621323 5.168724 4.626639 5.191920 5.927366 44 H 11.451997 6.865452 4.777050 5.185850 7.122933 45 H 4.587884 6.828332 5.988044 6.993168 6.630784 46 H 4.602633 5.585733 4.437663 5.914265 3.810990 47 H 2.673017 8.952833 7.771438 9.058226 8.129091 48 H 2.673021 8.063409 6.671869 8.275740 6.063599 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797243 0.000000 39 H 3.077621 4.621773 2.399863 0.000000 40 H 4.995301 6.212456 5.991676 4.955479 0.000000 41 H 4.453616 6.224429 4.735081 2.503623 4.296627 42 H 6.210638 6.993525 4.582496 5.349875 4.205955 43 H 6.844188 5.659180 6.596728 8.270928 9.355825 44 H 7.145231 8.296222 3.771418 4.611075 6.599765 45 H 7.949024 6.662808 7.476503 9.249034 11.191685 46 H 5.522678 4.943153 4.327196 5.919781 9.460106 47 H 9.684745 8.462116 8.848618 10.690280 13.295993 48 H 7.829905 7.198199 6.429626 8.000164 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429068 7.498165 0.000000 44 H 5.515662 4.167306 9.335146 0.000000 45 H 11.601649 9.297596 2.271426 10.387083 0.000000 46 H 8.400220 7.998476 4.771070 7.636389 4.294261 47 H 13.148884 11.253826 4.707473 11.655063 2.462724 48 H 10.447389 10.229873 6.321818 9.306426 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468006949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3458 3300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3446 1556. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000327 -0.000003105 -0.000001843 2 9 0.000000215 -0.000002423 -0.000000585 3 9 -0.000000162 0.000001224 -0.000000325 4 8 -0.000000119 0.000001336 0.000000511 5 7 -0.000000103 -0.000001171 0.000002843 6 7 0.000000100 -0.000000174 -0.000001367 7 7 -0.000000323 0.000000169 0.000003581 8 7 -0.000000062 -0.000001078 0.000004780 9 7 -0.000000198 0.000002777 0.000000091 10 6 0.000000053 -0.000000061 0.000000190 11 6 0.000000124 -0.000000429 -0.000001624 12 6 0.000000089 -0.000001395 0.000001309 13 6 -0.000000100 0.000000338 -0.000000122 14 6 0.000000075 0.000001039 -0.000002819 15 6 0.000000301 -0.000001105 -0.000001604 16 6 0.000000126 -0.000000866 -0.000000278 17 6 -0.000000220 0.000001909 0.000000146 18 6 0.000000096 -0.000001159 -0.000001394 19 6 -0.000000014 -0.000000630 -0.000000537 20 6 -0.000000242 0.000002237 0.000000108 21 6 0.000000032 -0.000002112 0.000003419 22 6 0.000000373 -0.000002766 -0.000001492 23 6 0.000000080 0.000000970 -0.000000124 24 6 0.000000058 -0.000000258 -0.000001045 25 6 -0.000000421 0.000000189 0.000004806 26 6 0.000000287 -0.000001149 -0.000001212 27 6 -0.000000110 0.000001350 -0.000000558 28 6 0.000000142 -0.000000301 -0.000001142 29 6 -0.000000030 0.000002122 -0.000000099 30 6 0.000000040 0.000001295 -0.000000454 31 6 -0.000000527 0.000001974 -0.000000001 32 1 0.000000284 -0.000001415 -0.000002143 33 1 0.000000014 -0.000001391 0.000001566 34 1 0.000000186 -0.000002579 0.000000790 35 1 -0.000000019 0.000001994 -0.000002402 36 1 0.000000060 0.000001505 -0.000002879 37 1 0.000000192 0.000000685 -0.000004047 38 1 -0.000000245 0.000001574 0.000001741 39 1 -0.000000282 0.000002870 0.000000462 40 1 0.000000219 -0.000001617 -0.000000675 41 1 -0.000000326 0.000003439 0.000000299 42 1 0.000000089 -0.000003097 0.000002945 43 1 0.000000458 -0.000003677 -0.000001632 44 1 -0.000000458 0.000001035 0.000005780 45 1 0.000000324 -0.000002396 -0.000001744 46 1 -0.000000155 0.000001953 -0.000000299 47 1 0.000000138 -0.000000998 -0.000001170 48 1 -0.000000366 0.000003365 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005780 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000055 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 117 DE= -3.14D-11 DEPred=-8.66D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.89704319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45203 0.54797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.272269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560152 2.612004 2 9 0 -3.552209 -0.911022 1.745668 3 9 0 -6.943078 -0.983048 -1.477793 4 8 0 -0.785012 0.298121 -1.230239 5 7 0 -2.192976 2.003646 0.779002 6 7 0 1.566529 -1.041455 0.239809 7 7 0 -1.985868 2.739940 -0.332059 8 7 0 -3.815925 3.469126 0.763759 9 7 0 8.688770 0.796607 -1.724848 10 6 0 -1.505401 -0.183548 -0.122295 11 6 0 -0.868998 -1.543433 0.285287 12 6 0 -1.379009 0.831674 1.039045 13 6 0 -2.976903 -0.398790 -0.489386 14 6 0 -0.780946 -2.493045 -0.912051 15 6 0 0.495677 -1.356667 0.897391 16 6 0 -3.934028 -0.757210 0.457714 17 6 0 -3.423585 -0.245667 -1.802504 18 6 0 2.664843 -0.936506 1.069396 19 6 0 -5.270650 -0.959321 0.161972 20 6 0 -4.756605 -0.439928 -2.153056 21 6 0 -3.293461 2.441148 1.410252 22 6 0 2.410085 -1.179617 2.391556 23 6 0 -5.655601 -0.793384 -1.159911 24 6 0 3.969118 -0.574429 0.483279 25 6 0 -2.982697 3.607692 -0.296114 26 6 0 5.153932 -0.668099 1.225148 27 6 0 4.027186 -0.127016 -0.842684 28 6 0 6.370078 -0.314350 0.662820 29 6 0 5.239201 0.227713 -1.415813 30 6 0 6.414211 0.136016 -0.662033 31 6 0 7.674190 0.501974 -1.251080 32 1 0 -1.523725 -1.975475 1.049593 33 1 0 -0.333114 1.138590 1.117526 34 1 0 -1.706386 0.406863 1.987931 35 1 0 -0.117203 -2.072681 -1.668199 36 1 0 -1.769032 -2.648671 -1.351122 37 1 0 -0.384588 -3.459326 -0.593058 38 1 0 -1.019291 1.235596 -1.346972 39 1 0 -2.698141 0.024326 -2.560905 40 1 0 -5.980148 -1.232950 0.932583 41 1 0 -5.100880 -0.322041 -3.173283 42 1 0 -3.660523 1.989061 2.321199 43 1 0 3.088547 -1.148528 3.231064 44 1 0 -3.105040 4.364409 -1.057498 45 1 0 5.132290 -1.031865 2.246742 46 1 0 3.108885 -0.059848 -1.414091 47 1 0 7.285559 -0.389913 1.238604 48 1 0 5.282068 0.576299 -2.441571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972947 3.358161 6.047887 2.988014 0.000000 6 N 2.561388 5.337237 8.681416 3.079813 4.867982 7 N 5.886528 4.483291 6.304545 2.865530 1.348880 8 N 7.040637 4.496597 5.884344 4.818478 2.186739 9 N 9.346851 12.837525 15.734767 9.499773 11.231145 10 C 3.803262 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568458 2.873866 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827551 14 C 3.954427 4.152850 6.369618 2.809246 5.007366 15 C 1.745486 4.159754 7.817683 2.984174 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279758 17 C 6.216644 3.612307 3.610541 2.754135 3.638403 18 C 2.535674 6.253778 9.939944 4.325982 5.685704 19 C 6.529115 2.337405 2.342309 4.862135 4.316477 20 C 7.368811 4.107621 2.351941 4.143653 4.597849 21 C 5.815146 3.378830 5.778029 4.225763 1.341996 22 C 1.715946 6.003188 10.123842 5.050718 5.824231 23 C 7.474328 3.588939 1.339634 4.991889 4.855155 24 C 3.982023 7.633956 11.094539 5.128278 6.686204 25 C 7.007683 4.991191 6.177044 4.081136 2.086264 26 C 4.701166 8.725070 12.399303 6.498735 7.830346 27 C 4.971839 8.047450 11.021926 4.846462 6.772001 28 C 6.076209 9.999018 13.500723 7.426581 8.872006 29 C 6.289647 9.411725 12.242455 6.027482 7.950371 30 C 6.757451 10.306446 13.428884 7.223430 8.924589 31 C 8.191465 11.705089 14.694258 8.461684 10.185147 32 H 2.791065 2.394229 6.061517 3.303417 4.044073 33 H 3.270008 3.867563 7.411387 2.534285 2.078944 34 H 3.209295 2.280916 6.431644 3.349234 2.061067 35 H 4.397429 4.980281 6.914920 2.501695 5.187877 36 H 4.821210 3.973569 5.437012 3.109098 5.134317 37 H 3.894852 4.690129 7.066010 3.832068 5.915816 38 H 5.159964 4.537407 6.326986 0.973331 2.546999 39 H 6.416326 4.488973 4.495267 2.346422 3.915083 40 H 6.945642 2.580627 2.607604 5.831931 4.984156 41 H 8.321793 5.190506 2.589462 4.773545 5.430035 42 H 5.669831 2.958622 5.834462 4.872428 2.128915 43 H 2.452486 6.808998 11.083060 6.082801 6.621427 44 H 7.964809 5.990648 6.595641 4.684770 3.126946 45 H 4.427670 8.699782 12.636814 6.990903 8.064001 46 H 4.900800 7.421506 10.094470 3.914637 6.097327 47 H 6.778662 10.862131 14.497749 8.467744 9.786878 48 H 7.115443 9.888860 12.361822 6.193075 8.263516 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042064 2.254249 0.000000 9 N 7.613453 10.939118 13.027007 0.000000 10 C 3.209965 2.970124 4.411988 10.365810 0.000000 11 C 2.487135 4.469429 5.834300 10.043275 1.555769 12 C 3.581003 2.426866 3.601457 10.440331 1.547696 13 C 4.646236 3.295228 4.151518 11.791661 1.531797 14 C 2.990741 5.401144 6.896877 10.057732 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080334 4.239048 12.903990 2.561977 17 C 5.450280 3.625340 4.532033 12.157364 2.550762 18 C 1.380407 6.091752 7.842408 6.862884 4.402046 19 C 6.838115 4.971760 4.699949 14.195379 3.854832 20 C 6.787464 4.593972 4.967232 13.508904 3.841881 21 C 6.092451 2.198801 1.321991 12.494288 3.526314 22 C 2.315317 6.488868 7.938749 7.763513 4.758428 23 C 7.360700 5.161071 5.025326 14.443275 4.321192 24 C 2.459640 6.863794 8.777010 5.388012 5.521763 25 C 6.526656 1.322102 1.355286 12.089939 4.072606 26 C 3.738950 8.063272 9.888773 4.831451 6.811542 27 C 2.839511 6.681092 8.776519 4.833390 5.579577 28 C 4.876649 8.952111 10.866440 3.508777 7.915598 29 C 4.223788 7.725764 9.861673 3.509797 6.879824 30 C 5.069494 8.800603 10.853487 2.596070 7.944413 31 C 6.473674 9.958404 12.036873 1.157859 9.274104 32 H 3.328334 4.935350 5.914352 10.939699 2.141181 33 H 3.021858 2.719781 4.205534 9.465223 2.158579 34 H 3.983155 3.302077 3.914870 11.045175 2.200462 35 H 2.745701 5.332776 7.092713 9.261813 2.808155 36 H 4.029909 5.488409 6.788957 11.017043 2.767010 37 H 3.216617 6.408051 7.849743 10.085621 3.494075 38 H 3.793323 2.056057 4.155117 9.725326 1.936520 39 H 5.212226 3.584641 4.916246 11.443652 2.722620 40 H 7.580827 5.773859 5.178985 15.045206 4.715652 41 H 7.524699 5.210718 5.614655 13.910564 4.717539 42 H 6.390483 3.226154 2.154151 13.049808 3.916049 43 H 3.357917 7.318860 8.664990 7.727037 5.768930 44 H 7.261538 2.101835 2.150317 12.339714 4.910944 45 H 4.091763 8.458422 10.125646 5.636079 7.098656 46 H 2.465319 5.913215 8.071535 5.653778 4.793295 47 H 5.842038 9.910717 11.762678 3.486958 8.898068 48 H 4.859234 7.871104 10.070554 3.488244 7.212916 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413629 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449437 4.864491 5.826598 20 C 4.719823 4.818157 2.436562 4.643409 6.142646 21 C 4.797963 2.528503 3.431338 6.004339 5.389248 22 C 3.914220 4.497979 6.158665 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168418 6.510606 24 C 4.938172 5.557739 7.015991 5.309533 3.584436 25 C 5.598200 3.472858 4.011145 6.515065 6.178058 26 C 6.158346 6.705465 8.314001 6.566644 4.720263 27 C 5.220265 5.804044 7.018257 5.359201 4.124495 28 C 7.352374 7.842401 9.418108 7.639638 5.970765 29 C 6.583372 7.084617 8.291871 6.625591 5.510189 30 C 7.534128 8.006989 9.407913 7.664512 6.299916 31 C 8.917969 9.344185 10.716218 8.976325 7.720203 32 H 1.095212 2.810897 2.639341 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184317 2.638496 34 H 2.721005 1.089966 2.898342 4.204260 3.024631 35 H 2.159029 4.166125 3.517015 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690523 3.761479 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905856 40 H 5.161323 5.044254 3.425975 5.658818 6.477103 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941261 2.861603 3.750807 6.231785 5.522238 43 H 4.949314 5.355857 7.154965 5.826328 3.494614 44 H 6.457984 4.455883 4.798670 7.242047 7.036864 45 H 6.334388 6.879559 8.581736 6.861442 4.839879 46 H 4.573015 5.191713 6.164964 4.615547 3.722035 47 H 8.290731 8.752533 10.406928 8.609122 6.866843 48 H 7.054405 7.519963 8.542390 6.965661 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398109 4.190191 6.857559 4.126822 4.810255 22 C 6.645747 7.245282 1.368252 8.000829 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744995 1.475048 9.253361 9.116282 25 C 4.530525 4.160765 7.376250 5.128565 4.793559 26 C 9.120740 9.105982 2.508358 10.482702 10.472968 27 C 8.091298 7.513276 2.483405 9.388920 8.886505 28 C 10.315658 10.099424 3.779040 11.669335 11.478153 29 C 9.414261 8.684323 3.762842 10.693709 10.045168 30 C 10.446901 9.911033 4.266837 11.764978 11.284590 31 C 11.800689 11.136590 5.705032 13.103472 12.499016 32 H 2.764788 3.838770 4.315548 3.982447 4.802747 33 H 4.122619 4.471437 3.646380 5.449181 5.723259 34 H 2.942621 4.212121 4.664331 4.231378 5.212357 35 H 4.562688 3.779970 4.065108 5.580960 4.942167 36 H 3.396575 2.952240 5.333823 4.171892 3.800952 37 H 4.583021 4.585396 4.292716 5.540189 5.537589 38 H 3.965332 2.860468 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330072 4.696283 7.080693 3.993460 5.207720 43 H 7.560500 8.280086 2.212981 8.906812 9.541345 44 H 5.405004 4.680738 8.118801 5.875294 5.197073 45 H 9.245225 9.498289 2.735604 10.610028 10.839689 46 H 7.320697 6.546645 2.670844 8.573776 7.909265 47 H 11.252726 11.133504 4.656008 12.615139 12.510778 48 H 9.752975 8.767692 4.633069 10.977086 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758953 8.821416 0.000000 24 C 7.918210 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221113 8.150173 0.000000 26 C 9.003340 3.025038 11.070239 1.401045 9.316724 27 C 8.078556 3.766071 9.710872 1.400616 7.961485 28 C 10.076478 4.406672 12.172459 2.421670 10.187069 29 C 9.257011 4.947780 10.945539 2.421381 8.959776 30 C 10.190530 5.204644 12.115775 2.791943 10.024386 31 C 11.451309 6.618712 13.392893 4.230154 11.141216 32 H 4.771645 4.231916 4.832354 5.696926 5.925477 33 H 3.247461 3.810824 6.103122 4.673961 3.887818 34 H 2.644019 4.430030 5.190934 5.953004 4.134143 35 H 6.319820 4.864809 5.706908 4.855063 6.508479 36 H 5.987932 5.799205 4.310924 6.371332 6.459729 37 H 6.876800 4.681367 5.933982 5.332532 7.535322 38 H 3.771935 5.618761 5.064298 5.613398 3.253629 39 H 4.686739 7.215977 3.373129 7.353768 4.248619 40 H 4.576620 8.516306 2.162656 9.981154 5.824622 41 H 5.648961 9.387091 2.140922 9.782587 5.311082 42 H 1.081176 6.848193 4.882670 8.255959 3.151150 43 H 7.545274 1.079838 9.791165 2.941992 8.480720 44 H 3.134362 8.546860 5.754882 8.764122 1.080414 45 H 9.151766 2.730055 11.315509 2.161485 9.687344 46 H 7.431146 4.028046 8.798801 2.145881 7.197784 47 H 10.952627 5.071802 13.167736 3.406368 11.125344 48 H 9.584044 5.889877 11.097354 3.406282 9.060832 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148993 8.075955 7.527909 8.390404 33 H 5.777835 4.945341 6.873906 6.188554 7.049708 34 H 6.985795 6.416483 8.216163 7.736843 8.546330 35 H 6.174882 4.652209 7.114084 5.834944 6.967788 36 H 7.647696 6.341403 8.703455 7.575823 8.671493 37 H 6.463128 5.534469 7.556032 6.774820 7.691223 38 H 6.953311 5.251471 7.813090 6.339503 7.545540 39 H 8.744638 6.942997 9.630145 8.022094 9.308767 40 H 11.152237 10.223571 12.387279 11.555185 12.571277 41 H 11.163651 9.422914 12.095396 10.502771 11.794638 42 H 9.271269 8.578392 10.424436 9.811865 10.669288 43 H 2.918959 4.303481 4.249726 5.302151 5.278853 44 H 9.937164 8.431352 10.706453 9.320247 10.423619 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374515 3.334602 0.000000 34 H 9.924487 2.566978 1.782948 0.000000 35 H 8.216364 3.061722 4.256658 4.694776 0.000000 36 H 9.955452 2.505354 4.743356 4.526531 1.777876 37 H 9.003822 2.489527 4.906076 4.832811 1.774883 38 H 8.724908 4.038435 2.560078 3.504351 3.444074 39 H 10.465613 4.291171 4.512847 4.671383 3.443196 40 H 13.936259 4.519375 6.127593 4.697637 6.468643 41 H 12.945126 5.776034 6.578455 6.220291 5.492454 42 H 11.976992 4.679790 3.639200 2.536350 6.705830 43 H 6.621321 5.168724 4.626631 5.191917 5.927366 44 H 11.451973 6.865459 4.777050 5.185850 7.122938 45 H 4.587883 6.828331 5.988042 6.993169 6.630780 46 H 4.602632 5.585735 4.437646 5.914254 3.810999 47 H 2.673017 8.952833 7.771432 9.058223 8.129090 48 H 2.673021 8.063410 6.671852 8.275728 6.063607 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797241 0.000000 39 H 3.077618 4.621772 2.399863 0.000000 40 H 4.995305 6.212457 5.991677 4.955479 0.000000 41 H 4.453615 6.224429 4.735082 2.503623 4.296627 42 H 6.210655 6.993537 4.582499 5.349888 4.205980 43 H 6.844189 5.659184 6.596726 8.270928 9.355820 44 H 7.145238 8.296228 3.771421 4.611087 6.599780 45 H 7.949021 6.662806 7.476504 9.249036 11.191682 46 H 5.522685 4.943167 4.327184 5.919782 9.460105 47 H 9.684745 8.462118 8.848617 10.690282 13.295990 48 H 7.829912 7.198212 6.429615 8.000166 11.895201 41 42 43 44 45 41 H 0.000000 42 H 6.132304 0.000000 43 H 10.429067 7.498150 0.000000 44 H 5.515681 4.167306 9.335136 0.000000 45 H 11.601650 9.297586 2.271428 10.387078 0.000000 46 H 8.400223 7.998456 4.771069 7.636366 4.294261 47 H 13.148886 11.253810 4.707473 11.655051 2.462724 48 H 10.447393 10.229849 6.321815 9.306397 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464721806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2854 864. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000453 -0.000003093 -0.000001869 2 9 0.000000269 -0.000002410 -0.000000634 3 9 -0.000000096 0.000001239 -0.000000298 4 8 -0.000000169 0.000001455 0.000000583 5 7 0.000000010 -0.000001120 0.000002853 6 7 0.000000171 -0.000000172 -0.000001365 7 7 -0.000000114 0.000000355 0.000003791 8 7 -0.000000263 -0.000001337 0.000004721 9 7 -0.000000247 0.000002701 0.000000092 10 6 -0.000000089 0.000000038 0.000000033 11 6 0.000000158 -0.000000483 -0.000001674 12 6 0.000000008 -0.000001388 0.000001281 13 6 -0.000000006 0.000000349 -0.000000009 14 6 0.000000078 0.000001040 -0.000002819 15 6 0.000000092 -0.000001102 -0.000001518 16 6 0.000000089 -0.000000886 -0.000000390 17 6 -0.000000131 0.000001905 0.000000270 18 6 0.000000223 -0.000001101 -0.000001257 19 6 0.000000177 -0.000000627 -0.000000378 20 6 -0.000000214 0.000002233 0.000000104 21 6 -0.000000116 -0.000001968 0.000003374 22 6 0.000000345 -0.000002748 -0.000001640 23 6 -0.000000135 0.000000945 -0.000000245 24 6 0.000000082 -0.000000299 -0.000001018 25 6 -0.000000367 0.000000034 0.000004804 26 6 0.000000141 -0.000001100 -0.000001264 27 6 -0.000000084 0.000001284 -0.000000440 28 6 0.000000113 -0.000000324 -0.000000934 29 6 -0.000000228 0.000002078 -0.000000261 30 6 -0.000000139 0.000001240 -0.000000415 31 6 -0.000000109 0.000002148 -0.000000148 32 1 0.000000265 -0.000001411 -0.000002113 33 1 0.000000042 -0.000001408 0.000001516 34 1 0.000000202 -0.000002552 0.000000805 35 1 -0.000000037 0.000001993 -0.000002390 36 1 0.000000044 0.000001480 -0.000002904 37 1 0.000000194 0.000000662 -0.000004032 38 1 -0.000000244 0.000001521 0.000001722 39 1 -0.000000306 0.000002886 0.000000437 40 1 0.000000177 -0.000001615 -0.000000728 41 1 -0.000000344 0.000003444 0.000000286 42 1 0.000000113 -0.000003138 0.000002933 43 1 0.000000431 -0.000003726 -0.000001637 44 1 -0.000000454 0.000001016 0.000005752 45 1 0.000000320 -0.000002332 -0.000001706 46 1 -0.000000163 0.000001915 -0.000000314 47 1 0.000000164 -0.000000943 -0.000001174 48 1 -0.000000306 0.000003319 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005752 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000058 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= 2.73D-11 DEPred=-1.27D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.00940678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54362 0.45638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 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1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 0.00000 1.92146 A58 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 -0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 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0.00000 0.00000 -0.00441 D25 3.13183 0.00000 -0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 -0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 -0.00000 -0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 -0.00000 -0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 -0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 -0.00000 -0.00000 -0.00000 -0.83433 D35 1.21559 -0.00000 -0.00000 -0.00000 -0.00000 1.21558 D36 1.17445 -0.00000 -0.00000 -0.00000 -0.00000 1.17444 D37 -2.95759 -0.00000 -0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 -0.00000 -0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 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-3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.354660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560141 2.612008 2 9 0 -3.552211 -0.911024 1.745666 3 9 0 -6.943072 -0.983050 -1.477804 4 8 0 -0.785009 0.298131 -1.230230 5 7 0 -2.192985 2.003648 0.779010 6 7 0 1.566531 -1.041449 0.239812 7 7 0 -1.985874 2.739946 -0.332048 8 7 0 -3.815952 3.469108 0.763752 9 7 0 8.688776 0.796584 -1.724859 10 6 0 -1.505401 -0.183542 -0.122289 11 6 0 -0.868996 -1.543426 0.285292 12 6 0 -1.379013 0.831679 1.039053 13 6 0 -2.976900 -0.398786 -0.489385 14 6 0 -0.780943 -2.493038 -0.912046 15 6 0 0.495679 -1.356658 0.897395 16 6 0 -3.934027 -0.757210 0.457712 17 6 0 -3.423579 -0.245661 -1.802504 18 6 0 2.664847 -0.936501 1.069397 19 6 0 -5.270648 -0.959323 0.161966 20 6 0 -4.756598 -0.439923 -2.153060 21 6 0 -3.293483 2.441135 1.410248 22 6 0 2.410090 -1.179611 2.391558 23 6 0 -5.655596 -0.793384 -1.159918 24 6 0 3.969122 -0.574429 0.483278 25 6 0 -2.982715 3.607686 -0.296112 26 6 0 5.153936 -0.668102 1.225145 27 6 0 4.027189 -0.127018 -0.842686 28 6 0 6.370083 -0.314358 0.662815 29 6 0 5.239204 0.227705 -1.415817 30 6 0 6.414215 0.136005 -0.662039 31 6 0 7.674195 0.501957 -1.251089 32 1 0 -1.523721 -1.975468 1.049598 33 1 0 -0.333120 1.138599 1.117535 34 1 0 -1.706390 0.406865 1.987938 35 1 0 -0.117202 -2.072672 -1.668195 36 1 0 -1.769030 -2.648667 -1.351115 37 1 0 -0.384583 -3.459318 -0.593053 38 1 0 -1.019291 1.235605 -1.346963 39 1 0 -2.698134 0.024335 -2.560902 40 1 0 -5.980148 -1.232955 0.932574 41 1 0 -5.100870 -0.322035 -3.173288 42 1 0 -3.660548 1.989041 2.321191 43 1 0 3.088553 -1.148522 3.231065 44 1 0 -3.105058 4.364403 -1.057496 45 1 0 5.132296 -1.031866 2.246740 46 1 0 3.108888 -0.059848 -1.414091 47 1 0 7.285565 -0.389923 1.238597 48 1 0 5.282071 0.576290 -2.441576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437730 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536153 4.239743 6.294796 0.000000 5 N 4.972947 3.358159 6.047884 2.988014 0.000000 6 N 2.561387 5.337240 8.681415 3.079812 4.867989 7 N 5.886526 4.483290 6.304544 2.865531 1.348880 8 N 7.040639 4.496584 5.884315 4.818472 2.186739 9 N 9.346852 12.837532 15.734764 9.499775 11.231166 10 C 3.803262 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818172 12 C 3.568457 2.873866 6.370758 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827549 14 C 3.954427 4.152846 6.369614 2.809249 5.007366 15 C 1.745486 4.159756 7.817684 2.984172 4.305182 16 C 5.219141 1.352134 3.584909 3.725481 3.279756 17 C 6.216645 3.612307 3.610541 2.754135 3.638401 18 C 2.535674 6.253783 9.939945 4.325981 5.685713 19 C 6.529120 2.337405 2.342309 4.862135 4.316474 20 C 7.368813 4.107621 2.351941 4.143653 4.597846 21 C 5.815149 3.378818 5.778009 4.225758 1.341996 22 C 1.715946 6.003195 10.123845 5.050716 5.824238 23 C 7.474332 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633962 11.094539 5.128278 6.686217 25 C 7.007683 4.991184 6.177028 4.081132 2.086264 26 C 4.701166 8.725076 12.399304 6.498734 7.830360 27 C 4.971839 8.047455 11.021923 4.846462 6.772016 28 C 6.076209 9.999025 13.500722 7.426581 8.872023 29 C 6.289647 9.411730 12.242452 6.027483 7.950388 30 C 6.757451 10.306453 13.428882 7.223431 8.924607 31 C 8.191465 11.705095 14.694256 8.461685 10.185167 32 H 2.791066 2.394227 6.061519 3.303417 4.044070 33 H 3.270008 3.867564 7.411386 2.534283 2.078944 34 H 3.209295 2.280918 6.431646 3.349234 2.061067 35 H 4.397430 4.980277 6.914913 2.501697 5.187878 36 H 4.821211 3.973561 5.437007 3.109104 5.134316 37 H 3.894852 4.690125 7.066008 3.832069 5.915815 38 H 5.159960 4.537406 6.326985 0.973331 2.547000 39 H 6.416325 4.488972 4.495267 2.346423 3.915082 40 H 6.945649 2.580627 2.607603 5.831931 4.984154 41 H 8.321794 5.190506 2.589462 4.773545 5.430032 42 H 5.669836 2.958605 5.834436 4.872422 2.128915 43 H 2.452486 6.809006 11.083064 6.082798 6.621434 44 H 7.964808 5.990642 6.595624 4.684766 3.126946 45 H 4.427670 8.699789 12.636816 6.990902 8.064014 46 H 4.900800 7.421509 10.094467 3.914638 6.097341 47 H 6.778662 10.862139 14.497750 8.467744 9.786895 48 H 7.115443 9.888864 12.361817 6.193076 8.263534 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939137 13.027040 0.000000 10 C 3.209967 2.970124 4.411980 10.365815 0.000000 11 C 2.487135 4.469430 5.834293 10.043274 1.555769 12 C 3.581010 2.426866 3.601456 10.440346 1.547696 13 C 4.646237 3.295228 4.151501 11.791662 1.531796 14 C 2.990739 5.401146 6.896866 10.057726 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512207 4.080334 4.239029 12.903994 2.561977 17 C 5.450278 3.625340 4.532012 12.157362 2.550762 18 C 1.380407 6.091758 7.842421 6.862884 4.402048 19 C 6.838116 4.971759 4.699925 14.195381 3.854831 20 C 6.787462 4.593971 4.967206 13.508900 3.841881 21 C 6.092459 2.198801 1.321991 12.494318 3.526306 22 C 2.315317 6.488872 7.938761 7.763513 4.758429 23 C 7.360700 5.161070 5.025299 14.443273 4.321192 24 C 2.459639 6.863805 8.777029 5.388012 5.521766 25 C 6.526662 1.322102 1.355286 12.089967 4.072601 26 C 3.738950 8.063283 9.888796 4.831451 6.811545 27 C 2.839511 6.681105 8.776538 4.833390 5.579580 28 C 4.876649 8.952125 10.866467 3.508777 7.915601 29 C 4.223788 7.725779 9.861697 3.509797 6.879828 30 C 5.069494 8.800619 10.853514 2.596070 7.944416 31 C 6.473673 9.958422 12.036903 1.157859 9.274108 32 H 3.328334 4.935349 5.914342 10.939698 2.141181 33 H 3.021868 2.719779 4.205538 9.465241 2.158579 34 H 3.983161 3.302077 3.914871 11.045189 2.200462 35 H 2.745700 5.332778 7.092704 9.261809 2.808155 36 H 4.029908 5.488412 6.788941 11.017038 2.767012 37 H 3.216613 6.408052 7.849732 10.085610 3.494075 38 H 3.793324 2.056059 4.155113 9.725333 1.936520 39 H 5.212223 3.584641 4.916229 11.443647 2.722620 40 H 7.580829 5.773859 5.178962 15.045209 4.715652 41 H 7.524696 5.210717 5.614629 13.910557 4.717539 42 H 6.390491 3.226154 2.154151 13.049838 3.916041 43 H 3.357917 7.318864 8.665006 7.727038 5.768932 44 H 7.261542 2.101834 2.150317 12.339742 4.910939 45 H 4.091763 8.458431 10.125668 5.636079 7.098659 46 H 2.465319 5.913228 8.071551 5.653778 4.793298 47 H 5.842038 9.910731 11.762707 3.486957 8.898072 48 H 4.859234 7.871121 10.070578 3.488244 7.212920 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491655 17 C 3.545276 3.662697 1.395439 3.581500 4.887162 18 C 3.670316 4.413637 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719823 4.818157 2.436562 4.643407 6.142646 21 C 4.797957 2.528503 3.431323 6.004329 5.389249 22 C 3.914220 4.497984 6.158667 4.777194 2.434920 23 C 5.055960 5.075969 2.789396 5.168414 6.510607 24 C 4.938172 5.557750 7.015992 5.309530 3.584436 25 C 5.598195 3.472857 4.011135 6.515059 6.178058 26 C 6.158346 6.705476 8.314003 6.566641 4.720263 27 C 5.220265 5.804056 7.018258 5.359197 4.124495 28 C 7.352373 7.842414 9.418110 7.639634 5.970765 29 C 6.583372 7.084629 8.291872 6.625587 5.510189 30 C 7.534128 8.007002 9.407914 7.664507 6.299916 31 C 8.917969 9.344199 10.716220 8.976319 7.720202 32 H 1.095212 2.810895 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638500 34 H 2.721005 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226432 2.446554 2.690522 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568125 4.905855 40 H 5.161322 5.044254 3.425975 5.658813 6.477105 41 H 5.600208 5.738213 3.423518 5.337437 6.997305 42 H 4.941252 2.861602 3.750791 6.231772 5.522240 43 H 4.949314 5.355862 7.154968 5.826327 3.494614 44 H 6.457980 4.455882 4.798660 7.242041 7.036864 45 H 6.334387 6.879568 8.581738 6.861439 4.839879 46 H 4.573015 5.191723 6.164963 4.615544 3.722035 47 H 8.290731 8.752545 10.406930 8.609118 6.866844 48 H 7.054405 7.519976 8.542390 6.965657 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398092 4.190175 6.857573 4.126803 4.810236 22 C 6.645751 7.245282 1.368252 8.000834 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744993 1.475048 9.253363 9.116280 25 C 4.530515 4.160752 7.376259 5.128552 4.793544 26 C 9.120745 9.105980 2.508358 10.482706 10.472967 27 C 8.091301 7.513273 2.483405 9.388920 8.886502 28 C 10.315662 10.099422 3.779040 11.669338 11.478151 29 C 9.414263 8.684320 3.762842 10.693710 10.045164 30 C 10.446904 9.911030 4.266837 11.764980 11.284587 31 C 11.800692 11.136588 5.705032 13.103474 12.499013 32 H 2.764789 3.838773 4.315548 3.982449 4.802750 33 H 4.122620 4.471435 3.646391 5.449181 5.723258 34 H 2.942624 4.212122 4.664339 4.231381 5.212359 35 H 4.562683 3.779965 4.065107 5.580953 4.942161 36 H 3.396569 2.952240 5.333821 4.171885 3.800951 37 H 4.583017 4.585396 4.292711 5.540185 5.537588 38 H 3.965332 2.860466 4.912201 5.016833 4.174285 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330051 4.696265 7.080707 3.993436 5.207698 43 H 7.560505 8.280086 2.212981 8.906817 9.541347 44 H 5.404994 4.680724 8.118809 5.875281 5.197057 45 H 9.245230 9.498288 2.735604 10.610032 10.839689 46 H 7.320698 6.546641 2.670843 8.573776 7.909261 47 H 11.252730 11.133502 4.656008 12.615143 12.510776 48 H 9.752977 8.767688 4.633069 10.977086 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826676 0.000000 23 C 4.758933 8.821419 0.000000 24 C 7.918228 2.537393 9.766434 0.000000 25 C 2.090236 7.695721 5.221098 8.150188 0.000000 26 C 9.003361 3.025038 11.070240 1.401045 9.316741 27 C 8.078574 3.766071 9.710870 1.400616 7.961502 28 C 10.076503 4.406672 12.172460 2.421670 10.187089 29 C 9.257034 4.947781 10.945537 2.421382 8.959797 30 C 10.190554 5.204644 12.115774 2.791943 10.024408 31 C 11.451336 6.618712 13.392892 4.230154 11.141241 32 H 4.771636 4.231917 4.832357 5.696926 5.925471 33 H 3.247465 3.810831 6.103122 4.673974 3.887819 34 H 2.644020 4.430036 5.190937 5.953014 4.134143 35 H 6.319812 4.864809 5.706901 4.855061 6.508475 36 H 5.987918 5.799204 4.310920 6.371330 6.459722 37 H 6.876791 4.681364 5.933980 5.332525 7.535317 38 H 3.771932 5.618760 5.064297 5.613401 3.253627 39 H 4.686726 7.215976 3.373129 7.353765 4.248607 40 H 4.576601 8.516313 2.162656 9.981158 5.824610 41 H 5.648943 9.387090 2.140922 9.782583 5.311066 42 H 1.081176 6.848208 4.882645 8.255978 3.151150 43 H 7.545289 1.079838 9.791169 2.941992 8.480730 44 H 3.134362 8.546866 5.754867 8.764136 1.080414 45 H 9.151787 2.730056 11.315511 2.161485 9.687359 46 H 7.431161 4.028045 8.798798 2.145881 7.197798 47 H 10.952653 5.071803 13.167737 3.406368 11.125366 48 H 9.584066 5.889877 11.097351 3.406282 9.060853 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148993 8.075955 7.527909 8.390403 33 H 5.777849 4.945356 6.873921 6.188570 7.049724 34 H 6.985805 6.416493 8.216175 7.736855 8.546342 35 H 6.174880 4.652206 7.114081 5.834940 6.967784 36 H 7.647693 6.341401 8.703451 7.575820 8.671489 37 H 6.463121 5.534462 7.556024 6.774811 7.691213 38 H 6.953314 5.251476 7.813094 6.339508 7.545545 39 H 8.744635 6.942993 9.630142 8.022090 9.308762 40 H 11.152242 10.223573 12.387284 11.555187 12.571280 41 H 11.163648 9.422908 12.095392 10.502764 11.794632 42 H 9.271292 8.578411 10.424463 9.811887 10.669314 43 H 2.918960 4.303481 4.249727 5.302152 5.278854 44 H 9.937180 8.431368 10.706474 9.320267 10.423641 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374532 3.334601 0.000000 34 H 9.924500 2.566975 1.782948 0.000000 35 H 8.216360 3.061722 4.256663 4.694777 0.000000 36 H 9.955447 2.505353 4.743358 4.526530 1.777876 37 H 9.003811 2.489528 4.906078 4.832811 1.774883 38 H 8.724914 4.038434 2.560076 3.504352 3.444075 39 H 10.465608 4.291174 4.512846 4.671385 3.443193 40 H 13.936262 4.519376 6.127594 4.697640 6.468637 41 H 12.945119 5.776037 6.578453 6.220293 5.492448 42 H 11.977020 4.679777 3.639206 2.536351 6.705820 43 H 6.621322 5.168724 4.626638 5.191923 5.927366 44 H 11.451999 6.865453 4.777050 5.185850 7.122933 45 H 4.587883 6.828330 5.988054 6.993178 6.630778 46 H 4.602633 5.585735 4.437660 5.914264 3.810996 47 H 2.673017 8.952832 7.771448 9.058235 8.129087 48 H 2.673021 8.063410 6.671869 8.275740 6.063602 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077623 4.621773 2.399862 0.000000 40 H 4.995297 6.212454 5.991677 4.955479 0.000000 41 H 4.453616 6.224429 4.735081 2.503623 4.296627 42 H 6.210637 6.993525 4.582495 5.349874 4.205956 43 H 6.844188 5.659180 6.596725 8.270926 9.355828 44 H 7.145231 8.296222 3.771418 4.611074 6.599768 45 H 7.949018 6.662799 7.476506 9.249033 11.191688 46 H 5.522683 4.943161 4.327189 5.919778 9.460105 47 H 9.684741 8.462109 8.848621 10.690278 13.295996 48 H 7.829909 7.198204 6.429622 8.000161 11.895203 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429068 7.498169 0.000000 44 H 5.515663 4.167306 9.335144 0.000000 45 H 11.601648 9.297609 2.271429 10.387093 0.000000 46 H 8.400217 7.998471 4.771068 7.636379 4.294261 47 H 13.148882 11.253838 4.707474 11.655072 2.462725 48 H 10.447385 10.229871 6.321816 9.306419 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467017961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2998 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2456 959. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000369 -0.000003189 -0.000001844 2 9 0.000000255 -0.000002404 -0.000000562 3 9 -0.000000118 0.000001241 -0.000000305 4 8 -0.000000196 0.000001385 0.000000532 5 7 -0.000000111 -0.000001198 0.000002801 6 7 0.000000040 -0.000000237 -0.000001284 7 7 -0.000000372 0.000000109 0.000003532 8 7 -0.000000078 -0.000001183 0.000004782 9 7 -0.000000265 0.000002783 0.000000127 10 6 0.000000065 -0.000000033 0.000000118 11 6 0.000000143 -0.000000400 -0.000001632 12 6 0.000000048 -0.000001405 0.000001262 13 6 -0.000000082 0.000000330 -0.000000044 14 6 0.000000079 0.000001026 -0.000002821 15 6 0.000000294 -0.000001038 -0.000001669 16 6 0.000000149 -0.000000870 -0.000000339 17 6 -0.000000225 0.000001905 0.000000151 18 6 0.000000162 -0.000001147 -0.000001347 19 6 -0.000000005 -0.000000615 -0.000000543 20 6 -0.000000200 0.000002231 0.000000108 21 6 0.000000028 -0.000001954 0.000003489 22 6 0.000000359 -0.000002709 -0.000001541 23 6 -0.000000014 0.000000957 -0.000000142 24 6 0.000000077 -0.000000304 -0.000001034 25 6 -0.000000312 0.000000204 0.000004859 26 6 0.000000247 -0.000001106 -0.000001257 27 6 -0.000000093 0.000001323 -0.000000553 28 6 0.000000080 -0.000000289 -0.000001058 29 6 -0.000000114 0.000002074 -0.000000128 30 6 -0.000000025 0.000001305 -0.000000441 31 6 -0.000000293 0.000002003 -0.000000104 32 1 0.000000268 -0.000001427 -0.000002121 33 1 0.000000018 -0.000001387 0.000001551 34 1 0.000000173 -0.000002578 0.000000802 35 1 -0.000000024 0.000001995 -0.000002389 36 1 0.000000050 0.000001489 -0.000002892 37 1 0.000000196 0.000000675 -0.000004052 38 1 -0.000000232 0.000001556 0.000001745 39 1 -0.000000282 0.000002870 0.000000459 40 1 0.000000214 -0.000001610 -0.000000686 41 1 -0.000000332 0.000003438 0.000000300 42 1 0.000000102 -0.000003104 0.000002957 43 1 0.000000461 -0.000003677 -0.000001621 44 1 -0.000000467 0.000001030 0.000005772 45 1 0.000000317 -0.000002359 -0.000001697 46 1 -0.000000158 0.000001910 -0.000000310 47 1 0.000000148 -0.000000953 -0.000001154 48 1 -0.000000342 0.000003337 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000068 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= -3.50D-11 DEPred=-1.35D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.00252220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 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A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000035 0.000004 NO Predicted change in Energy=-2.793729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751443 -1.560175 2.611992 2 9 0 -3.552205 -0.911025 1.745667 3 9 0 -6.943088 -0.983038 -1.477779 4 8 0 -0.785017 0.298112 -1.230250 5 7 0 -2.192963 2.003640 0.779000 6 7 0 1.566526 -1.041464 0.239802 7 7 0 -1.985859 2.739933 -0.332063 8 7 0 -3.815886 3.469148 0.763784 9 7 0 8.688764 0.796635 -1.724832 10 6 0 -1.505402 -0.183557 -0.122304 11 6 0 -0.869001 -1.543444 0.285273 12 6 0 -1.379002 0.831663 1.039037 13 6 0 -2.976906 -0.398793 -0.489389 14 6 0 -0.780949 -2.493050 -0.912070 15 6 0 0.495673 -1.356682 0.897380 16 6 0 -3.934029 -0.757210 0.457716 17 6 0 -3.423594 -0.245668 -1.802504 18 6 0 2.664838 -0.936514 1.069392 19 6 0 -5.270653 -0.959317 0.161979 20 6 0 -4.756616 -0.439924 -2.153051 21 6 0 -3.293430 2.441160 1.410268 22 6 0 2.410077 -1.179632 2.391551 23 6 0 -5.655609 -0.793377 -1.159902 24 6 0 3.969113 -0.574430 0.483279 25 6 0 -2.982673 3.607702 -0.296101 26 6 0 5.153919 -0.668053 1.225165 27 6 0 4.027188 -0.127058 -0.842697 28 6 0 6.370065 -0.314297 0.662842 29 6 0 5.239203 0.227677 -1.415822 30 6 0 6.414205 0.136028 -0.662025 31 6 0 7.674184 0.501994 -1.251068 32 1 0 -1.523729 -1.975489 1.049576 33 1 0 -0.333105 1.138573 1.117517 34 1 0 -1.706379 0.406851 1.987923 35 1 0 -0.117203 -2.072684 -1.668214 36 1 0 -1.769034 -2.648671 -1.351144 37 1 0 -0.384596 -3.459334 -0.593081 38 1 0 -1.019292 1.235588 -1.346980 39 1 0 -2.698152 0.024323 -2.560908 40 1 0 -5.980148 -1.232944 0.932594 41 1 0 -5.100895 -0.322035 -3.173276 42 1 0 -3.660486 1.989078 2.321220 43 1 0 3.088536 -1.148546 3.231060 44 1 0 -3.105015 4.364423 -1.057482 45 1 0 5.132273 -1.031785 2.246771 46 1 0 3.108893 -0.059926 -1.414117 47 1 0 7.285540 -0.389823 1.238639 48 1 0 5.282075 0.576232 -2.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437714 0.000000 3 F 8.732991 4.679090 0.000000 4 O 4.536162 4.239744 6.294796 0.000000 5 N 4.972944 3.358163 6.047891 2.988014 0.000000 6 N 2.561387 5.337232 8.681418 3.079817 4.867972 7 N 5.886528 4.483291 6.304546 2.865529 1.348880 8 N 7.040630 4.496614 5.884382 4.818487 2.186738 9 N 9.346852 12.837515 15.734773 9.499772 11.231118 10 C 3.803262 2.864948 5.660822 1.406594 2.463518 11 C 2.835444 3.119662 6.349562 2.386460 3.818174 12 C 3.568455 2.873865 6.370758 2.405652 1.450408 13 C 4.986779 2.364070 4.129026 2.416388 2.827554 14 C 3.954427 4.152858 6.369625 2.809242 5.007367 15 C 1.745486 4.159750 7.817682 2.984178 4.305176 16 C 5.219129 1.352134 3.584909 3.725481 3.279760 17 C 6.216642 3.612307 3.610541 2.754134 3.638407 18 C 2.535675 6.253769 9.939944 4.325986 5.685690 19 C 6.529107 2.337405 2.342309 4.862135 4.316480 20 C 7.368807 4.107621 2.351941 4.143653 4.597852 21 C 5.815138 3.378847 5.778058 4.225770 1.341995 22 C 1.715946 6.003176 10.123836 5.050722 5.824219 23 C 7.474321 3.588939 1.339634 4.991889 4.855158 24 C 3.982023 7.633947 11.094541 5.128281 6.686186 25 C 7.007681 4.991201 6.177066 4.081142 2.086264 26 C 4.701166 8.725053 12.399303 6.498731 7.830306 27 C 4.971841 8.047449 11.021932 4.846471 6.772005 28 C 6.076209 9.999002 13.500723 7.426577 8.871966 29 C 6.289649 9.411722 12.242462 6.027489 7.950370 30 C 6.757453 10.306437 13.428889 7.223431 8.924566 31 C 8.191466 11.705079 14.694263 8.461684 10.185122 32 H 2.791064 2.394231 6.061513 3.303417 4.044077 33 H 3.270007 3.867561 7.411388 2.534287 2.078944 34 H 3.209290 2.280912 6.431641 3.349234 2.061067 35 H 4.397428 4.980289 6.914934 2.501691 5.187876 36 H 4.821211 3.973581 5.437022 3.109088 5.134318 37 H 3.894853 4.690136 7.066015 3.832065 5.915817 38 H 5.159967 4.537407 6.326987 0.973331 2.546998 39 H 6.416326 4.488973 4.495267 2.346422 3.915086 40 H 6.945631 2.580626 2.607605 5.831930 4.984159 41 H 8.321790 5.190506 2.589462 4.773545 5.430039 42 H 5.669821 2.958645 5.834496 4.872436 2.128915 43 H 2.452486 6.808983 11.083052 6.082806 6.621413 44 H 7.964808 5.990657 6.595664 4.684776 3.126947 45 H 4.427669 8.699762 12.636811 6.990896 8.063947 46 H 4.900803 7.421512 10.094480 3.914656 6.097356 47 H 6.778661 10.862111 14.497748 8.467737 9.786826 48 H 7.115445 9.888861 12.361832 6.193085 8.263528 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042055 2.254248 0.000000 9 N 7.613453 10.939094 13.026965 0.000000 10 C 3.209964 2.970123 4.412000 10.365804 0.000000 11 C 2.487135 4.469429 5.834311 10.043274 1.555769 12 C 3.580994 2.426867 3.601458 10.440311 1.547695 13 C 4.646237 3.295228 4.151542 11.791659 1.531797 14 C 2.990743 5.401141 6.896894 10.057737 2.546041 15 C 1.295568 4.944874 6.472714 8.867892 2.533827 16 C 5.512204 4.080334 4.239073 12.903986 2.561977 17 C 5.450284 3.625340 4.532063 12.157369 2.550763 18 C 1.380407 6.091742 7.842388 6.862884 4.402044 19 C 6.838115 4.971760 4.699981 14.195377 3.854832 20 C 6.787468 4.593973 4.967268 13.508912 3.841881 21 C 6.092441 2.198801 1.321991 12.494250 3.526324 22 C 2.315317 6.488861 7.938728 7.763514 4.758425 23 C 7.360703 5.161072 5.025363 14.443279 4.321192 24 C 2.459639 6.863780 8.776983 5.388012 5.521760 25 C 6.526649 1.322102 1.355286 12.089905 4.072613 26 C 3.738953 8.063235 9.888717 4.831451 6.811532 27 C 2.839507 6.681101 8.776519 4.833390 5.579580 28 C 4.876651 8.952074 10.866382 3.508777 7.915588 29 C 4.223786 7.725767 9.861666 3.509796 6.879826 30 C 5.069495 8.800584 10.853451 2.596069 7.944408 31 C 6.473674 9.958382 12.036833 1.157859 9.274098 32 H 3.328334 4.935351 5.914367 10.939699 2.141182 33 H 3.021845 2.719785 4.205529 9.465199 2.158579 34 H 3.983145 3.302077 3.914869 11.045156 2.200461 35 H 2.745702 5.332772 7.092727 9.261816 2.808156 36 H 4.029911 5.488405 6.788979 11.017047 2.767008 37 H 3.216623 6.408049 7.849758 10.085633 3.494075 38 H 3.793323 2.056055 4.155124 9.725318 1.936520 39 H 5.212231 3.584641 4.916272 11.443659 2.722620 40 H 7.580825 5.773859 5.179015 15.045201 4.715652 41 H 7.524705 5.210719 5.614692 13.910575 4.717539 42 H 6.390472 3.226154 2.154150 13.049767 3.916061 43 H 3.357917 7.318852 8.664964 7.727040 5.768927 44 H 7.261533 2.101835 2.150317 12.339680 4.910951 45 H 4.091769 8.458371 10.125572 5.636078 7.098644 46 H 2.465312 5.913252 8.071567 5.653777 4.793307 47 H 5.842041 9.910667 11.762603 3.486958 8.898055 48 H 4.859230 7.871123 10.070566 3.488244 7.212921 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885017 3.859985 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851151 4.491651 17 C 3.545276 3.662698 1.395439 3.581504 4.887164 18 C 3.670317 4.413617 5.877773 4.268775 2.216169 19 C 4.441952 4.372847 2.449436 4.864500 5.826596 20 C 4.719823 4.818158 2.436562 4.643414 6.142647 21 C 4.797973 2.528504 3.431358 6.004352 5.389245 22 C 3.914220 4.497968 6.158661 4.777198 2.434920 23 C 5.055961 5.075969 2.789396 5.168425 6.510606 24 C 4.938172 5.557724 7.015990 5.309537 3.584436 25 C 5.598206 3.472859 4.011160 6.515074 6.178058 26 C 6.158350 6.705434 8.313995 6.566662 4.720266 27 C 5.220262 5.804046 7.018262 5.359189 4.124492 28 C 7.352377 7.842371 9.418102 7.639654 5.970767 29 C 6.583369 7.084614 8.291875 6.625583 5.510188 30 C 7.534129 8.006972 9.407912 7.664516 6.299916 31 C 8.917969 9.344166 10.716217 8.976329 7.720202 32 H 1.095213 2.810900 2.639338 2.160474 2.117562 33 H 2.858851 1.092818 3.454754 4.184313 2.638490 34 H 2.721005 1.089966 2.898340 4.204260 3.024626 35 H 2.159029 4.166122 3.517022 1.090422 2.733230 36 H 2.170126 4.240025 2.695093 1.092390 3.442963 37 H 2.162589 4.697373 4.012199 1.092042 2.723508 38 H 3.226431 2.446554 2.690524 3.761476 3.748618 39 H 3.728865 3.918107 2.132586 3.568123 4.905858 40 H 5.161323 5.044253 3.425975 5.658827 6.477099 41 H 5.600208 5.738213 3.423518 5.337443 6.997307 42 H 4.941273 2.861603 3.750831 6.231803 5.522236 43 H 4.949314 5.355846 7.154960 5.826331 3.494614 44 H 6.457990 4.455884 4.798684 7.242055 7.036865 45 H 6.334395 6.879517 8.581727 6.861470 4.839884 46 H 4.573007 5.191733 6.164974 4.615519 3.722031 47 H 8.290736 8.752494 10.406920 8.609144 6.866846 48 H 7.054400 7.519971 8.542397 6.965643 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629581 6.767130 0.000000 19 C 1.383788 2.789286 7.987235 0.000000 20 C 2.755617 1.391965 8.106092 2.427626 0.000000 21 C 3.398131 4.190214 6.857539 4.126849 4.810281 22 C 6.645738 7.245281 1.368252 8.000821 8.518337 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905296 7.744998 1.475048 9.253358 9.116286 25 C 4.530539 4.160784 7.376236 5.128582 4.793581 26 C 9.120731 9.105983 2.508359 10.482695 10.472970 27 C 8.091300 7.513284 2.483405 9.388923 8.886514 28 C 10.315649 10.099425 3.779040 11.669328 11.478156 29 C 9.414262 8.684332 3.762842 10.693712 10.045178 30 C 10.446896 9.911038 4.266838 11.764976 11.284597 31 C 11.800684 11.136595 5.705032 13.103470 12.499023 32 H 2.764787 3.838766 4.315548 3.982445 4.802743 33 H 4.122618 4.471439 3.646364 5.449180 5.723261 34 H 2.942617 4.212119 4.664318 4.231375 5.212355 35 H 4.562698 3.779979 4.065110 5.580971 4.942179 36 H 3.396586 2.952239 5.333825 4.171905 3.800955 37 H 4.583026 4.585397 4.292724 5.540195 5.537590 38 H 3.965333 2.860470 4.912199 5.016835 4.174288 39 H 3.354143 1.083668 6.547056 3.872909 2.149220 40 H 2.153703 3.871879 8.651148 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330101 4.696308 7.080670 3.993493 5.207750 43 H 7.560489 8.280084 2.212982 8.906801 9.541342 44 H 5.405017 4.680757 8.118789 5.875310 5.197096 45 H 9.245212 9.498288 2.735605 10.610018 10.839690 46 H 7.320705 6.546658 2.670844 8.573784 7.909277 47 H 11.252713 11.133503 4.656008 12.615130 12.510780 48 H 9.752980 8.767703 4.633069 10.977092 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.826642 0.000000 23 C 4.758981 8.821411 0.000000 24 C 7.918183 2.537393 9.766434 0.000000 25 C 2.090236 7.695700 5.221134 8.150153 0.000000 26 C 9.003287 3.025036 11.070237 1.401045 9.316677 27 C 8.078555 3.766075 9.710878 1.400617 7.961492 28 C 10.076425 4.406671 12.172458 2.421670 10.187019 29 C 9.257004 4.947783 10.945545 2.421381 8.959776 30 C 10.190497 5.204645 12.115778 2.791944 10.024358 31 C 11.451273 6.618713 13.392896 4.230154 11.141184 32 H 4.771659 4.231916 4.832350 5.696926 5.925486 33 H 3.247454 3.810812 6.103123 4.673941 3.887817 34 H 2.644018 4.430017 5.190931 5.952988 4.134143 35 H 6.319831 4.864810 5.706921 4.855065 6.508487 36 H 5.987951 5.799207 4.310933 6.371335 6.459740 37 H 6.876813 4.681374 5.933986 5.332541 7.535331 38 H 3.771939 5.618761 5.064300 5.613395 3.253634 39 H 4.686758 7.215979 3.373129 7.353774 4.248636 40 H 4.576644 8.516295 2.162657 9.981148 5.824638 41 H 5.648987 9.387091 2.140922 9.782594 5.311105 42 H 1.081176 6.848168 4.882703 8.255930 3.151150 43 H 7.545248 1.079838 9.791157 2.941994 8.480704 44 H 3.134362 8.546848 5.754904 8.764103 1.080414 45 H 9.151697 2.730050 11.315505 2.161486 9.687280 46 H 7.431173 4.028051 8.798810 2.145881 7.197821 47 H 10.952559 5.071799 13.167733 3.406368 11.125279 48 H 9.584053 5.889880 11.097364 3.406282 9.060850 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148989 8.075959 7.527906 8.390404 33 H 5.777796 4.945343 6.873868 6.188550 7.049686 34 H 6.985764 6.416483 8.216133 7.736839 8.546312 35 H 6.174897 4.652194 7.114098 5.834933 6.967791 36 H 7.647712 6.341391 8.703469 7.575813 8.671496 37 H 6.463158 5.534456 7.556060 6.774811 7.691233 38 H 6.953296 5.251482 7.813074 6.339510 7.545534 39 H 8.744642 6.943008 9.630150 8.022106 9.308775 40 H 11.152227 10.223572 12.387270 11.555185 12.571272 41 H 11.163657 9.422925 12.095403 10.502783 11.794648 42 H 9.271214 8.578387 10.424381 9.811854 10.669253 43 H 2.918954 4.303487 4.249724 5.302157 5.278856 44 H 9.937117 8.431361 10.706404 9.320250 10.423592 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374492 3.334604 0.000000 34 H 9.924469 2.566982 1.782948 0.000000 35 H 8.216367 3.061722 4.256651 4.694774 0.000000 36 H 9.955455 2.505355 4.743352 4.526533 1.777876 37 H 9.003833 2.489527 4.906073 4.832813 1.774883 38 H 8.724901 4.038435 2.560080 3.504350 3.444071 39 H 10.465620 4.291167 4.512849 4.671381 3.443202 40 H 13.936254 4.519373 6.127592 4.697632 6.468655 41 H 12.945136 5.776029 6.578457 6.220288 5.492465 42 H 11.976953 4.679808 3.639192 2.536349 6.705844 43 H 6.621323 5.168723 4.626619 5.191903 5.927367 44 H 11.451942 6.865467 4.777050 5.185851 7.122946 45 H 4.587883 6.828339 5.987991 6.993128 6.630805 46 H 4.602632 5.585728 4.437671 5.914271 3.810965 47 H 2.673018 8.952838 7.771385 9.058186 8.129109 48 H 2.673021 8.063405 6.671861 8.275734 6.063586 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955957 4.797239 0.000000 39 H 3.077610 4.621770 2.399865 0.000000 40 H 4.995320 6.212464 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735085 2.503624 4.296628 42 H 6.210681 6.993554 4.582504 5.349909 4.206013 43 H 6.844191 5.659191 6.596727 8.270930 9.355806 44 H 7.145247 8.296236 3.771426 4.611105 6.599796 45 H 7.949048 6.662852 7.476482 9.249038 11.191668 46 H 5.522657 4.943131 4.327214 5.919797 9.460111 47 H 9.684766 8.462156 8.848595 10.690285 13.295977 48 H 7.829893 7.198190 6.429631 8.000179 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132333 0.000000 43 H 10.429066 7.498119 0.000000 44 H 5.515706 4.167306 9.335121 0.000000 45 H 11.601655 9.297514 2.271413 10.387014 0.000000 46 H 8.400236 7.998478 4.771077 7.636407 4.294261 47 H 13.148892 11.253739 4.707467 11.654985 2.462723 48 H 10.447407 10.229853 6.321822 9.306419 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893462 0.0618531 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461434663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1446 733. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000557 -0.000002853 -0.000001870 2 9 0.000000288 -0.000002423 -0.000000713 3 9 -0.000000051 0.000001248 -0.000000265 4 8 -0.000000116 0.000001527 0.000000656 5 7 0.000000172 -0.000000956 0.000002807 6 7 0.000000344 -0.000000052 -0.000001605 7 7 -0.000000008 0.000000430 0.000003830 8 7 -0.000000276 -0.000001098 0.000004976 9 7 -0.000000125 0.000002688 0.000000020 10 6 -0.000000263 0.000000104 -0.000000037 11 6 0.000000188 -0.000000670 -0.000001735 12 6 -0.000000099 -0.000001446 0.000001289 13 6 0.000000194 0.000000428 0.000000025 14 6 0.000000084 0.000001099 -0.000002809 15 6 -0.000000171 -0.000001295 -0.000001286 16 6 -0.000000053 -0.000000907 -0.000000397 17 6 -0.000000076 0.000001883 0.000000358 18 6 0.000000255 -0.000001017 -0.000001182 19 6 0.000000352 -0.000000624 -0.000000185 20 6 -0.000000236 0.000002234 0.000000149 21 6 -0.000000403 -0.000002115 0.000003288 22 6 0.000000301 -0.000002872 -0.000001705 23 6 -0.000000222 0.000000944 -0.000000421 24 6 0.000000066 -0.000000267 -0.000001035 25 6 -0.000000391 -0.000000306 0.000004672 26 6 0.000000041 -0.000001183 -0.000001215 27 6 -0.000000077 0.000001255 -0.000000287 28 6 0.000000278 -0.000000323 -0.000000936 29 6 -0.000000254 0.000002166 -0.000000391 30 6 -0.000000174 0.000001191 -0.000000400 31 6 -0.000000212 0.000002198 -0.000000054 32 1 0.000000271 -0.000001376 -0.000002126 33 1 0.000000070 -0.000001434 0.000001459 34 1 0.000000261 -0.000002514 0.000000817 35 1 -0.000000063 0.000001974 -0.000002387 36 1 0.000000042 0.000001474 -0.000002921 37 1 0.000000186 0.000000649 -0.000003991 38 1 -0.000000281 0.000001476 0.000001694 39 1 -0.000000346 0.000002869 0.000000397 40 1 0.000000125 -0.000001603 -0.000000787 41 1 -0.000000344 0.000003434 0.000000288 42 1 0.000000190 -0.000003117 0.000002949 43 1 0.000000396 -0.000003784 -0.000001640 44 1 -0.000000411 0.000001001 0.000005741 45 1 0.000000320 -0.000002348 -0.000001768 46 1 -0.000000184 0.000001951 -0.000000303 47 1 0.000000145 -0.000000968 -0.000001220 48 1 -0.000000290 0.000003328 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005741 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000078 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= 4.37D-11 DEPred=-2.79D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.04328941D-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= 1.80401502D-03 Quartic linear search produced a step of -0.82658. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 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0.00000 0.00000 0.00000 0.00001 -0.83170 D46 -2.91218 0.00000 0.00001 0.00000 0.00001 -2.91217 D47 1.26041 -0.00000 0.00001 0.00000 0.00001 1.26042 D48 -3.03932 -0.00000 -0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 -0.00000 0.00000 0.00000 0.10460 D50 1.18607 -0.00000 -0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 -0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00000 0.00000 -0.00000 -0.93265 D53 2.21127 -0.00000 -0.00000 0.00000 0.00000 2.21127 D54 1.10814 0.00000 -0.00000 -0.00000 -0.00001 1.10814 D55 -0.99255 0.00000 -0.00000 -0.00000 -0.00001 -0.99255 D56 -3.08595 0.00000 -0.00000 -0.00000 -0.00001 -3.08596 D57 -1.05886 -0.00000 -0.00000 -0.00000 -0.00001 -1.05887 D58 3.12363 -0.00000 -0.00000 -0.00000 -0.00001 3.12362 D59 1.03023 -0.00000 -0.00000 -0.00000 -0.00001 1.03022 D60 -3.12619 -0.00000 -0.00000 -0.00000 -0.00001 -3.12619 D61 1.05630 -0.00000 -0.00000 -0.00000 -0.00001 1.05630 D62 -1.03710 -0.00000 -0.00000 -0.00000 -0.00001 -1.03710 D63 1.86227 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0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.833876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560143 2.612007 2 9 0 -3.552210 -0.911013 1.745669 3 9 0 -6.943078 -0.983040 -1.477793 4 8 0 -0.785009 0.298116 -1.230238 5 7 0 -2.192973 2.003645 0.779002 6 7 0 1.566529 -1.041462 0.239809 7 7 0 -1.985866 2.739938 -0.332060 8 7 0 -3.815929 3.469116 0.763752 9 7 0 8.688768 0.796614 -1.724846 10 6 0 -1.505400 -0.183550 -0.122294 11 6 0 -0.868998 -1.543436 0.285290 12 6 0 -1.379004 0.831674 1.039044 13 6 0 -2.976901 -0.398789 -0.489386 14 6 0 -0.780948 -2.493050 -0.912047 15 6 0 0.495677 -1.356669 0.897393 16 6 0 -3.934028 -0.757204 0.457715 17 6 0 -3.423582 -0.245670 -1.802504 18 6 0 2.664843 -0.936507 1.069396 19 6 0 -5.270650 -0.959312 0.161973 20 6 0 -4.756602 -0.439928 -2.153057 21 6 0 -3.293463 2.441141 1.410248 22 6 0 2.410085 -1.179610 2.391558 23 6 0 -5.655600 -0.793378 -1.159911 24 6 0 3.969118 -0.574430 0.483278 25 6 0 -2.982701 3.607684 -0.296120 26 6 0 5.153933 -0.668115 1.225142 27 6 0 4.027183 -0.127001 -0.842679 28 6 0 6.370079 -0.314364 0.662815 29 6 0 5.239197 0.227730 -1.415807 30 6 0 6.414209 0.136019 -0.662033 31 6 0 7.674188 0.501979 -1.251079 32 1 0 -1.523725 -1.975475 1.049597 33 1 0 -0.333110 1.138590 1.117519 34 1 0 -1.706377 0.406864 1.987932 35 1 0 -0.117209 -2.072687 -1.668198 36 1 0 -1.769036 -2.648679 -1.351113 37 1 0 -0.384588 -3.459329 -0.593052 38 1 0 -1.019289 1.235591 -1.346975 39 1 0 -2.698137 0.024319 -2.560906 40 1 0 -5.980150 -1.232937 0.932584 41 1 0 -5.100876 -0.322043 -3.173284 42 1 0 -3.660523 1.989054 2.321196 43 1 0 3.088546 -1.148514 3.231065 44 1 0 -3.105046 4.364400 -1.057505 45 1 0 5.132294 -1.031896 2.246731 46 1 0 3.108881 -0.059822 -1.414081 47 1 0 7.285562 -0.389938 1.238594 48 1 0 5.282063 0.576329 -2.441561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536153 4.239742 6.294795 0.000000 5 N 4.972939 3.358155 6.047885 2.988015 0.000000 6 N 2.561388 5.337239 8.681416 3.079812 4.867983 7 N 5.886521 4.483284 6.304539 2.865532 1.348880 8 N 7.040629 4.496581 5.884324 4.818477 2.186739 9 N 9.346850 12.837523 15.734764 9.499768 11.231138 10 C 3.803259 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349562 2.386460 3.818173 12 C 3.568451 2.873865 6.370759 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416387 2.827551 14 C 3.954429 4.152852 6.369618 2.809247 5.007367 15 C 1.745486 4.159756 7.817683 2.984172 4.305179 16 C 5.219137 1.352134 3.584909 3.725481 3.279754 17 C 6.216642 3.612307 3.610541 2.754134 3.638405 18 C 2.535674 6.253778 9.939944 4.325979 5.685701 19 C 6.529116 2.337405 2.342309 4.862134 4.316473 20 C 7.368810 4.107621 2.351941 4.143652 4.597849 21 C 5.815137 3.378816 5.778018 4.225762 1.341996 22 C 1.715946 6.003188 10.123841 5.050714 5.824224 23 C 7.474328 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633956 11.094538 5.128275 6.686201 25 C 7.007676 4.991179 6.177029 4.081135 2.086264 26 C 4.701166 8.725071 12.399303 6.498733 7.830349 27 C 4.971838 8.047447 11.021923 4.846454 6.771989 28 C 6.076208 9.999019 13.500721 7.426579 8.872008 29 C 6.289646 9.411722 12.242452 6.027475 7.950359 30 C 6.757451 10.306445 13.428882 7.223426 8.924583 31 C 8.191464 11.705087 14.694256 8.461680 10.185141 32 H 2.791066 2.394232 6.061519 3.303417 4.044071 33 H 3.270004 3.867564 7.411386 2.534280 2.078943 34 H 3.209284 2.280919 6.431650 3.349234 2.061067 35 H 4.397433 4.980281 6.914916 2.501694 5.187877 36 H 4.821211 3.973569 5.437013 3.109103 5.134320 37 H 3.894855 4.690134 7.066014 3.832068 5.915816 38 H 5.159960 4.537404 6.326982 0.973331 2.547002 39 H 6.416323 4.488972 4.495267 2.346423 3.915088 40 H 6.945644 2.580627 2.607603 5.831930 4.984151 41 H 8.321791 5.190506 2.589462 4.773545 5.430036 42 H 5.669822 2.958606 5.834452 4.872426 2.128915 43 H 2.452486 6.808997 11.083059 6.082795 6.621417 44 H 7.964803 5.990635 6.595623 4.684770 3.126946 45 H 4.427670 8.699786 12.636814 6.990903 8.064011 46 H 4.900799 7.421501 10.094467 3.914626 6.097307 47 H 6.778662 10.862133 14.497749 8.467743 9.786883 48 H 7.115442 9.888855 12.361818 6.193066 8.263499 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939112 13.027005 0.000000 10 C 3.209965 2.970124 4.411984 10.365807 0.000000 11 C 2.487135 4.469430 5.834296 10.043275 1.555770 12 C 3.581003 2.426866 3.601457 10.440324 1.547696 13 C 4.646236 3.295225 4.151508 11.791657 1.531796 14 C 2.990741 5.401145 6.896872 10.057737 2.546041 15 C 1.295568 4.944876 6.472713 8.867892 2.533826 16 C 5.512206 4.080329 4.239032 12.903988 2.561977 17 C 5.450279 3.625339 4.532024 12.157360 2.550762 18 C 1.380407 6.091750 7.842407 6.862883 4.402044 19 C 6.838116 4.971753 4.699929 14.195377 3.854831 20 C 6.787462 4.593970 4.967220 13.508901 3.841881 21 C 6.092452 2.198801 1.321991 12.494284 3.526310 22 C 2.315317 6.488863 7.938744 7.763511 4.758424 23 C 7.360700 5.161066 5.025309 14.443272 4.321192 24 C 2.459640 6.863793 8.777010 5.388012 5.521761 25 C 6.526658 1.322102 1.355286 12.089936 4.072603 26 C 3.738948 8.063277 9.888782 4.831451 6.811542 27 C 2.839513 6.681080 8.776508 4.833390 5.579572 28 C 4.876648 8.952115 10.866448 3.508777 7.915597 29 C 4.223790 7.725752 9.861663 3.509797 6.879820 30 C 5.069495 8.800599 10.853485 2.596070 7.944410 31 C 6.473674 9.958399 12.036871 1.157859 9.274101 32 H 3.328334 4.935349 5.914345 10.939700 2.141181 33 H 3.021859 2.719779 4.205536 9.465214 2.158578 34 H 3.983152 3.302077 3.914871 11.045165 2.200463 35 H 2.745704 5.332776 7.092707 9.261821 2.808154 36 H 4.029910 5.488413 6.788951 11.017050 2.767013 37 H 3.216614 6.408052 7.849738 10.085624 3.494075 38 H 3.793324 2.056060 4.155118 9.725321 1.936520 39 H 5.212223 3.584644 4.916243 11.443647 2.722620 40 H 7.580829 5.773852 5.178963 15.045204 4.715652 41 H 7.524697 5.210717 5.614645 13.910559 4.717539 42 H 6.390483 3.226154 2.154151 13.049803 3.916045 43 H 3.357917 7.318851 8.664982 7.727035 5.768926 44 H 7.261541 2.101834 2.150317 12.339712 4.910940 45 H 4.091760 8.458433 10.125662 5.636079 7.098658 46 H 2.465323 5.913194 8.071515 5.653778 4.793288 47 H 5.842036 9.910724 11.762691 3.486957 8.898068 48 H 4.859237 7.871086 10.070537 3.488244 7.212909 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851145 4.491654 17 C 3.545275 3.662699 1.395439 3.581500 4.887162 18 C 3.670316 4.413625 5.877773 4.268773 2.216169 19 C 4.441953 4.372847 2.449436 4.864493 5.826599 20 C 4.719823 4.818158 2.436562 4.643408 6.142646 21 C 4.797959 2.528503 3.431330 6.004334 5.389245 22 C 3.914220 4.497972 6.158663 4.777198 2.434920 23 C 5.055961 5.075969 2.789396 5.168418 6.510607 24 C 4.938172 5.557735 7.015989 5.309535 3.584436 25 C 5.598197 3.472857 4.011136 6.515062 6.178057 26 C 6.158345 6.705466 8.314001 6.566642 4.720263 27 C 5.220267 5.804033 7.018253 5.359209 4.124496 28 C 7.352373 7.842401 9.418107 7.639637 5.970765 29 C 6.583374 7.084606 8.291867 6.625600 5.510191 30 C 7.534129 8.006983 9.407910 7.664516 6.299916 31 C 8.917970 9.344178 10.716215 8.976329 7.720203 32 H 1.095212 2.810897 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184317 2.638496 34 H 2.721004 1.089966 2.898347 4.204259 3.024627 35 H 2.159029 4.166125 3.517011 1.090422 2.733233 36 H 2.170126 4.240028 2.695092 1.092390 3.442963 37 H 2.162588 4.697373 4.012199 1.092042 2.723504 38 H 3.226432 2.446555 2.690521 3.761480 3.748616 39 H 3.728865 3.918108 2.132587 3.568122 4.905854 40 H 5.161325 5.044253 3.425975 5.658820 6.477105 41 H 5.600207 5.738214 3.423518 5.337438 6.997304 42 H 4.941255 2.861602 3.750800 6.231778 5.522234 43 H 4.949314 5.355848 7.154962 5.826331 3.494614 44 H 6.457981 4.455882 4.798661 7.242044 7.036864 45 H 6.334385 6.879564 8.581736 6.861434 4.839877 46 H 4.573018 5.191695 6.164957 4.615561 3.722037 47 H 8.290730 8.752535 10.406927 8.609119 6.866843 48 H 7.054408 7.519949 8.542384 6.965673 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767125 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398096 4.190186 6.857558 4.126808 4.810248 22 C 6.645746 7.245279 1.368252 8.000829 8.518337 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905300 7.744992 1.475048 9.253361 9.116279 25 C 4.530512 4.160758 7.376249 5.128549 4.793549 26 C 9.120741 9.105980 2.508358 10.482703 10.472966 27 C 8.091295 7.513271 2.483404 9.388917 8.886501 28 C 10.315658 10.099422 3.779040 11.669335 11.478151 29 C 9.414257 8.684318 3.762842 10.693706 10.045164 30 C 10.446899 9.911029 4.266837 11.764976 11.284587 31 C 11.800687 11.136586 5.705031 13.103470 12.499013 32 H 2.764791 3.838771 4.315548 3.982450 4.802748 33 H 4.122619 4.471435 3.646377 5.449181 5.723258 34 H 2.942626 4.212126 4.664324 4.231384 5.212363 35 H 4.562686 3.779964 4.065112 5.580957 4.942162 36 H 3.396576 2.952242 5.333824 4.171893 3.800954 37 H 4.583025 4.585397 4.292715 5.540194 5.537591 38 H 3.965330 2.860465 4.912198 5.016831 4.174283 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330060 4.696279 7.080690 3.993447 5.207714 43 H 7.560498 8.280082 2.212981 8.906811 9.541343 44 H 5.404991 4.680729 8.118801 5.875277 5.197060 45 H 9.245227 9.498287 2.735604 10.610029 10.839688 46 H 7.320691 6.546639 2.670843 8.573772 7.909260 47 H 11.252727 11.133501 4.656008 12.615140 12.510776 48 H 9.752971 8.767686 4.633069 10.977082 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758942 8.821415 0.000000 24 C 7.918208 2.537392 9.766432 0.000000 25 C 2.090236 7.695709 5.221099 8.150173 0.000000 26 C 9.003346 3.025039 11.070238 1.401045 9.316733 27 C 8.078545 3.766069 9.710869 1.400616 7.961474 28 C 10.076483 4.406672 12.172458 2.421670 10.187076 29 C 9.257001 4.947779 10.945535 2.421381 8.959766 30 C 10.190526 5.204643 12.115773 2.791943 10.024384 31 C 11.451305 6.618711 13.392890 4.230153 11.141213 32 H 4.771639 4.231917 4.832356 5.696926 5.925473 33 H 3.247463 3.810819 6.103121 4.673956 3.887818 34 H 2.644020 4.430019 5.190940 5.952996 4.134144 35 H 6.319815 4.864814 5.706904 4.855068 6.508476 36 H 5.987927 5.799207 4.310926 6.371335 6.459728 37 H 6.876796 4.681369 5.933986 5.332531 7.535320 38 H 3.771935 5.618757 5.064295 5.613396 3.253630 39 H 4.686738 7.215974 3.373129 7.353764 4.248617 40 H 4.576604 8.516307 2.162656 9.981154 5.824605 41 H 5.648956 9.387088 2.140922 9.782584 5.311074 42 H 1.081176 6.848186 4.882660 8.255956 3.151150 43 H 7.545266 1.079838 9.791163 2.941991 8.480713 44 H 3.134362 8.546856 5.754866 8.764123 1.080414 45 H 9.151779 2.730058 11.315509 2.161485 9.687359 46 H 7.431127 4.028043 8.798797 2.145881 7.197764 47 H 10.952636 5.071803 13.167735 3.406368 11.125356 48 H 9.584028 5.889874 11.097350 3.406282 9.060814 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806697 6.148995 8.075954 7.527911 8.390404 33 H 5.777838 4.945326 6.873905 6.188539 7.049700 34 H 6.985792 6.416469 8.216158 7.736830 8.546320 35 H 6.174883 4.652221 7.114087 5.834955 6.967795 36 H 7.647694 6.341413 8.703455 7.575833 8.671498 37 H 6.463121 5.534478 7.556027 6.774828 7.691224 38 H 6.953313 5.251462 7.813091 6.339493 7.545535 39 H 8.744635 6.942992 9.630142 8.022089 9.308762 40 H 11.152239 10.223569 12.387281 11.555183 12.571276 41 H 11.163648 9.422909 12.095393 10.502766 11.794634 42 H 9.271274 8.578380 10.424439 9.811854 10.669284 43 H 2.918962 4.303478 4.249727 5.302148 5.278851 44 H 9.937174 8.431341 10.706462 9.320237 10.423618 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374506 3.334603 0.000000 34 H 9.924477 2.566978 1.782948 0.000000 35 H 8.216372 3.061723 4.256658 4.694775 0.000000 36 H 9.955458 2.505352 4.743358 4.526533 1.777876 37 H 9.003824 2.489529 4.906075 4.832811 1.774883 38 H 8.724903 4.038435 2.560075 3.504352 3.444072 39 H 10.465608 4.291171 4.512845 4.671387 3.443189 40 H 13.936258 4.519378 6.127594 4.697642 6.468642 41 H 12.945121 5.776034 6.578453 6.220296 5.492447 42 H 11.976987 4.679782 3.639203 2.536351 6.705824 43 H 6.621319 5.168724 4.626624 5.191904 5.927372 44 H 11.451972 6.865454 4.777050 5.185851 7.122934 45 H 4.587883 6.828328 5.988052 6.993170 6.630776 46 H 4.602633 5.585738 4.437622 5.914237 3.811017 47 H 2.673017 8.952831 7.771436 9.058221 8.129090 48 H 2.673021 8.063413 6.671833 8.275712 6.063622 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797241 0.000000 39 H 3.077620 4.621770 2.399862 0.000000 40 H 4.995306 6.212464 5.991674 4.955479 0.000000 41 H 4.453617 6.224430 4.735080 2.503623 4.296627 42 H 6.210648 6.993531 4.582499 5.349887 4.205965 43 H 6.844191 5.659187 6.596720 8.270923 9.355821 44 H 7.145236 8.296225 3.771421 4.611084 6.599761 45 H 7.949014 6.662791 7.476509 9.249033 11.191685 46 H 5.522700 4.943184 4.327168 5.919776 9.460101 47 H 9.684743 8.462110 8.848620 10.690279 13.295992 48 H 7.829926 7.198226 6.429602 8.000159 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429064 7.498141 0.000000 44 H 5.515669 4.167306 9.335129 0.000000 45 H 11.601647 9.297597 2.271435 10.387095 0.000000 46 H 8.400218 7.998438 4.771064 7.636345 4.294261 47 H 13.148883 11.253817 4.707475 11.655065 2.462725 48 H 10.447388 10.229833 6.321811 9.306379 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4472706351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000444 -0.000003184 -0.000001926 2 9 0.000000265 -0.000002412 -0.000000655 3 9 -0.000000169 0.000001227 -0.000000321 4 8 -0.000000154 0.000001403 0.000000464 5 7 -0.000000363 -0.000001423 0.000002885 6 7 -0.000000059 -0.000000016 -0.000001369 7 7 -0.000000146 0.000000125 0.000003594 8 7 -0.000000034 -0.000001372 0.000004695 9 7 -0.000000364 0.000002696 0.000000162 10 6 -0.000000040 0.000000016 0.000000122 11 6 0.000000186 -0.000000462 -0.000001635 12 6 0.000000120 -0.000001257 0.000001303 13 6 -0.000000160 0.000000277 -0.000000053 14 6 0.000000070 0.000001019 -0.000002802 15 6 0.000000272 -0.000001064 -0.000001565 16 6 0.000000178 -0.000000837 -0.000000349 17 6 -0.000000121 0.000001884 0.000000253 18 6 0.000000116 -0.000001181 -0.000001237 19 6 0.000000104 -0.000000622 -0.000000451 20 6 -0.000000206 0.000002236 0.000000064 21 6 0.000000174 -0.000001831 0.000003466 22 6 0.000000341 -0.000002805 -0.000001447 23 6 -0.000000028 0.000000953 -0.000000138 24 6 0.000000125 -0.000000307 -0.000001023 25 6 -0.000000557 0.000000357 0.000004904 26 6 0.000000366 -0.000001008 -0.000001178 27 6 -0.000000100 0.000001281 -0.000000692 28 6 0.000000011 -0.000000328 -0.000000932 29 6 -0.000000155 0.000002055 -0.000000180 30 6 -0.000000174 0.000001233 -0.000000402 31 6 0.000000028 0.000002176 -0.000000251 32 1 0.000000243 -0.000001417 -0.000002126 33 1 0.000000062 -0.000001414 0.000001606 34 1 0.000000141 -0.000002560 0.000000759 35 1 -0.000000012 0.000001996 -0.000002390 36 1 0.000000051 0.000001509 -0.000002901 37 1 0.000000175 0.000000671 -0.000004046 38 1 -0.000000237 0.000001570 0.000001739 39 1 -0.000000300 0.000002890 0.000000461 40 1 0.000000198 -0.000001618 -0.000000695 41 1 -0.000000348 0.000003445 0.000000278 42 1 0.000000097 -0.000003107 0.000002886 43 1 0.000000464 -0.000003729 -0.000001660 44 1 -0.000000448 0.000001014 0.000005750 45 1 0.000000300 -0.000002333 -0.000001691 46 1 -0.000000179 0.000001883 -0.000000322 47 1 0.000000158 -0.000000932 -0.000001149 48 1 -0.000000333 0.000003306 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001583 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 0.000000060 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.00D-11 DEPred=-2.83D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.05851815D-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: 0.27604 0.72396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 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1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 0.00000 2.08432 A65 2.08012 0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 -0.00000 0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 -0.00000 0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D2 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 0.00000 0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00001 3.12611 D5 -2.89204 0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81316 -0.00000 0.00000 -0.00000 0.00000 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3.13183 0.00000 0.00000 -0.00000 0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 0.00001 -0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00001 -0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 0.00001 -0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 -0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 -0.00000 0.00000 -0.83433 D35 1.21559 0.00000 0.00001 -0.00000 0.00000 1.21559 D36 1.17444 -0.00000 0.00001 -0.00000 0.00000 1.17445 D37 -2.95759 0.00000 0.00001 -0.00000 0.00000 -2.95759 D38 -0.90768 0.00000 0.00001 -0.00000 0.00000 -0.90768 D39 1.29184 0.00000 -0.00000 0.00000 0.00000 1.29184 D40 -0.78863 -0.00000 -0.00001 0.00001 -0.00000 -0.78863 D41 -2.89923 0.00000 -0.00001 0.00001 -0.00000 -2.89923 D42 -2.94382 0.00000 -0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 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0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 -0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 -0.00000 -0.00000 -0.00001 -3.12600 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95427 -0.00000 -0.00004 -0.00001 -0.00006 -2.95432 D90 0.18750 -0.00000 -0.00004 -0.00001 -0.00006 0.18745 D91 0.19621 -0.00000 -0.00004 -0.00002 -0.00006 0.19615 D92 -2.94521 -0.00000 -0.00004 -0.00002 -0.00006 -2.94527 D93 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00001 0.02233 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.628608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560158 2.611999 2 9 0 -3.552206 -0.911023 1.745665 3 9 0 -6.943078 -0.983036 -1.477793 4 8 0 -0.785011 0.298129 -1.230237 5 7 0 -2.192977 2.003644 0.779013 6 7 0 1.566530 -1.041454 0.239806 7 7 0 -1.985872 2.739943 -0.332046 8 7 0 -3.815939 3.469109 0.763769 9 7 0 8.688774 0.796598 -1.724849 10 6 0 -1.505400 -0.183545 -0.122295 11 6 0 -0.868997 -1.543431 0.285281 12 6 0 -1.379006 0.831673 1.039049 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780945 -2.493038 -0.912061 15 6 0 0.495677 -1.356668 0.897387 16 6 0 -3.934026 -0.757207 0.457713 17 6 0 -3.423584 -0.245657 -1.802504 18 6 0 2.664844 -0.936508 1.069394 19 6 0 -5.270648 -0.959316 0.161971 20 6 0 -4.756604 -0.439916 -2.153056 21 6 0 -3.293468 2.441134 1.410261 22 6 0 2.410085 -1.179624 2.391554 23 6 0 -5.655600 -0.793374 -1.159912 24 6 0 3.969120 -0.574431 0.483278 25 6 0 -2.982710 3.607685 -0.296102 26 6 0 5.153928 -0.668061 1.225161 27 6 0 4.027193 -0.127058 -0.842698 28 6 0 6.370074 -0.314313 0.662833 29 6 0 5.239209 0.227668 -1.415827 30 6 0 6.414213 0.136011 -0.662034 31 6 0 7.674193 0.501967 -1.251081 32 1 0 -1.523724 -1.975476 1.049585 33 1 0 -0.333112 1.138591 1.117526 34 1 0 -1.706378 0.406858 1.987935 35 1 0 -0.117202 -2.072672 -1.668207 36 1 0 -1.769031 -2.648663 -1.351132 37 1 0 -0.384588 -3.459321 -0.593071 38 1 0 -1.019292 1.235604 -1.346968 39 1 0 -2.698141 0.024338 -2.560905 40 1 0 -5.980147 -1.232946 0.932581 41 1 0 -5.100879 -0.322025 -3.173283 42 1 0 -3.660527 1.989041 2.321206 43 1 0 3.088546 -1.148542 3.231062 44 1 0 -3.105057 4.364403 -1.057484 45 1 0 5.132283 -1.031793 2.246767 46 1 0 3.108897 -0.059920 -1.414115 47 1 0 7.285551 -0.389845 1.238627 48 1 0 5.282081 0.576223 -2.441596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536157 4.239742 6.294796 0.000000 5 N 4.972945 3.358155 6.047883 2.988015 0.000000 6 N 2.561387 5.337235 8.681416 3.079815 4.867983 7 N 5.886527 4.483284 6.304538 2.865531 1.348880 8 N 7.040634 4.496580 5.884318 4.818474 2.186739 9 N 9.346852 12.837524 15.734768 9.499775 11.231153 10 C 3.803262 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386461 3.818172 12 C 3.568456 2.873864 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416387 2.827549 14 C 3.954427 4.152851 6.369619 2.809247 5.007366 15 C 1.745486 4.159752 7.817683 2.984175 4.305179 16 C 5.219135 1.352134 3.584909 3.725480 3.279754 17 C 6.216643 3.612306 3.610541 2.754134 3.638403 18 C 2.535674 6.253776 9.939945 4.325984 5.685705 19 C 6.529113 2.337405 2.342309 4.862134 4.316472 20 C 7.368810 4.107621 2.351941 4.143653 4.597847 21 C 5.815143 3.378816 5.778014 4.225761 1.341996 22 C 1.715946 6.003185 10.123841 5.050719 5.824231 23 C 7.474327 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633954 11.094540 5.128280 6.686207 25 C 7.007682 4.991178 6.177024 4.081133 2.086264 26 C 4.701166 8.725063 12.399303 6.498730 7.830330 27 C 4.971840 8.047454 11.021928 4.846471 6.772028 28 C 6.076209 9.999012 13.500722 7.426577 8.871994 29 C 6.289649 9.411728 12.242457 6.027490 7.950396 30 C 6.757452 10.306445 13.428885 7.223432 8.924595 31 C 8.191466 11.705088 14.694259 8.461686 10.185154 32 H 2.791065 2.394228 6.061516 3.303417 4.044070 33 H 3.270011 3.867563 7.411385 2.534281 2.078944 34 H 3.209288 2.280918 6.431648 3.349234 2.061067 35 H 4.397430 4.980281 6.914922 2.501696 5.187878 36 H 4.821211 3.973570 5.437014 3.109099 5.134317 37 H 3.894852 4.690129 7.066011 3.832069 5.915815 38 H 5.159964 4.537405 6.326983 0.973331 2.547001 39 H 6.416326 4.488972 4.495267 2.346423 3.915085 40 H 6.945641 2.580628 2.607603 5.831930 4.984151 41 H 8.321792 5.190506 2.589462 4.773545 5.430034 42 H 5.669826 2.958607 5.834447 4.872425 2.128915 43 H 2.452485 6.808995 11.083058 6.082803 6.621428 44 H 7.964809 5.990635 6.595617 4.684767 3.126946 45 H 4.427669 8.699772 12.636813 6.990895 8.063970 46 H 4.900802 7.421515 10.094474 3.914656 6.097374 47 H 6.778662 10.862122 14.497748 8.467737 9.786855 48 H 7.115445 9.888866 12.361825 6.193087 8.263555 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613453 10.939130 13.027025 0.000000 10 C 3.209966 2.970122 4.411981 10.365811 0.000000 11 C 2.487135 4.469429 5.834293 10.043274 1.555770 12 C 3.581002 2.426866 3.601456 10.440333 1.547696 13 C 4.646237 3.295224 4.151504 11.791662 1.531796 14 C 2.990741 5.401144 6.896869 10.057729 2.546041 15 C 1.295568 4.944877 6.472713 8.867892 2.533827 16 C 5.512205 4.080328 4.239029 12.903991 2.561976 17 C 5.450281 3.625337 4.532018 12.157365 2.550762 18 C 1.380407 6.091755 7.842411 6.862884 4.402047 19 C 6.838115 4.971752 4.699924 14.195379 3.854831 20 C 6.787464 4.593967 4.967212 13.508906 3.841881 21 C 6.092452 2.198801 1.321991 12.494300 3.526309 22 C 2.315317 6.488870 7.938752 7.763515 4.758428 23 C 7.360701 5.161065 5.025302 14.443276 4.321192 24 C 2.459640 6.863800 8.777017 5.388013 5.521764 25 C 6.526659 1.322102 1.355286 12.089957 4.072601 26 C 3.738953 8.063257 9.888760 4.831451 6.811537 27 C 2.839507 6.681124 8.776553 4.833391 5.579584 28 C 4.876651 8.952100 10.866432 3.508777 7.915594 29 C 4.223786 7.725794 9.861708 3.509797 6.879831 30 C 5.069494 8.800612 10.853500 2.596070 7.944414 31 C 6.473673 9.958415 12.036889 1.157859 9.274105 32 H 3.328334 4.935348 5.914343 10.939698 2.141181 33 H 3.021858 2.719780 4.205537 9.465225 2.158578 34 H 3.983150 3.302077 3.914871 11.045173 2.200463 35 H 2.745702 5.332777 7.092707 9.261810 2.808156 36 H 4.029910 5.488408 6.788945 11.017040 2.767011 37 H 3.216617 6.408051 7.849734 10.085617 3.494075 38 H 3.793326 2.056059 4.155116 9.725331 1.936520 39 H 5.212227 3.584641 4.916236 11.443653 2.722621 40 H 7.580828 5.773851 5.178960 15.045207 4.715652 41 H 7.524700 5.210714 5.614637 13.910565 4.717539 42 H 6.390482 3.226154 2.154151 13.049817 3.916044 43 H 3.357917 7.318863 8.664995 7.727042 5.768931 44 H 7.261541 2.101834 2.150317 12.339735 4.910938 45 H 4.091769 8.458391 10.125614 5.636078 7.098648 46 H 2.465311 5.913271 8.071591 5.653778 4.793310 47 H 5.842041 9.910695 11.762657 3.486958 8.898061 48 H 4.859230 7.871151 10.070607 3.488245 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545275 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413628 5.877775 4.268772 2.216169 19 C 4.441951 4.372847 2.449436 4.864492 5.826597 20 C 4.719823 4.818158 2.436562 4.643409 6.142646 21 C 4.797958 2.528503 3.431328 6.004332 5.389245 22 C 3.914220 4.497977 6.158664 4.777196 2.434920 23 C 5.055960 5.075969 2.789396 5.168419 6.510606 24 C 4.938172 5.557739 7.015991 5.309533 3.584436 25 C 5.598195 3.472857 4.011133 6.515060 6.178057 26 C 6.158350 6.705450 8.313998 6.566656 4.720266 27 C 5.220262 5.804062 7.018262 5.359185 4.124493 28 C 7.352376 7.842389 9.418105 7.639647 5.970767 29 C 6.583369 7.084632 8.291875 6.625577 5.510188 30 C 7.534128 8.006990 9.407914 7.664510 6.299917 31 C 8.917969 9.344187 10.716219 8.976322 7.720203 32 H 1.095213 2.810897 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184317 2.638497 34 H 2.721004 1.089966 2.898346 4.204259 3.024626 35 H 2.159029 4.166126 3.517015 1.090422 2.733231 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690521 3.761480 3.748618 39 H 3.728866 3.918108 2.132587 3.568124 4.905857 40 H 5.161323 5.044253 3.425975 5.658820 6.477102 41 H 5.600208 5.738214 3.423518 5.337439 6.997305 42 H 4.941254 2.861602 3.750798 6.231777 5.522234 43 H 4.949314 5.355856 7.154965 5.826328 3.494613 44 H 6.457979 4.455881 4.798657 7.242040 7.036864 45 H 6.334395 6.879533 8.581730 6.861464 4.839884 46 H 4.573007 5.191746 6.164973 4.615517 3.722030 47 H 8.290735 8.752513 10.406923 8.609137 6.866846 48 H 7.054399 7.519988 8.542397 6.965639 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629585 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398094 4.190183 6.857561 4.126806 4.810243 22 C 6.645745 7.245281 1.368252 8.000827 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744995 1.475048 9.253361 9.116283 25 C 4.530510 4.160753 7.376255 5.128547 4.793543 26 C 9.120737 9.105980 2.508359 10.482699 10.472967 27 C 8.091303 7.513280 2.483405 9.388923 8.886508 28 C 10.315654 10.099423 3.779041 11.669332 11.478153 29 C 9.414264 8.684327 3.762842 10.693712 10.045171 30 C 10.446901 9.911033 4.266838 11.764978 11.284591 31 C 11.800689 11.136591 5.705032 13.103472 12.499017 32 H 2.764787 3.838769 4.315548 3.982446 4.802746 33 H 4.122619 4.471435 3.646381 5.449180 5.723258 34 H 2.942625 4.212125 4.664325 4.231382 5.212362 35 H 4.562689 3.779971 4.065109 5.580961 4.942168 36 H 3.396576 2.952239 5.333824 4.171894 3.800953 37 H 4.583021 4.585396 4.292717 5.540190 5.537589 38 H 3.965330 2.860466 4.912203 5.016832 4.174284 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153704 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330058 4.696275 7.080692 3.993444 5.207710 43 H 7.560498 8.280085 2.212982 8.906809 9.541345 44 H 5.404988 4.680723 8.118807 5.875273 5.197053 45 H 9.245219 9.498286 2.735605 10.610023 10.839689 46 H 7.320705 6.546652 2.670843 8.573782 7.909270 47 H 11.252720 11.133501 4.656008 12.615135 12.510777 48 H 9.752982 8.767697 4.633069 10.977091 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758938 8.821415 0.000000 24 C 7.918214 2.537393 9.766434 0.000000 25 C 2.090236 7.695717 5.221095 8.150181 0.000000 26 C 9.003325 3.025036 11.070238 1.401045 9.316711 27 C 8.078584 3.766075 9.710875 1.400617 7.961521 28 C 10.076467 4.406672 12.172458 2.421670 10.187060 29 C 9.257040 4.947784 10.945541 2.421382 8.959813 30 C 10.190539 5.204646 12.115776 2.791944 10.024399 31 C 11.451319 6.618714 13.392894 4.230154 11.141232 32 H 4.771638 4.231916 4.832353 5.696926 5.925470 33 H 3.247464 3.810826 6.103121 4.673961 3.887819 34 H 2.644020 4.430023 5.190939 5.952999 4.134143 35 H 6.319816 4.864809 5.706910 4.855063 6.508476 36 H 5.987924 5.799205 4.310926 6.371332 6.459721 37 H 6.876794 4.681367 5.933983 5.332531 7.535317 38 H 3.771934 5.618763 5.064296 5.613402 3.253628 39 H 4.686734 7.215978 3.373129 7.353770 4.248610 40 H 4.576602 8.516305 2.162656 9.981154 5.824603 41 H 5.648951 9.387090 2.140922 9.782588 5.311067 42 H 1.081176 6.848191 4.882656 8.255961 3.151150 43 H 7.545276 1.079838 9.791163 2.941994 8.480726 44 H 3.134362 8.546864 5.754861 8.764132 1.080414 45 H 9.151734 2.730051 11.315508 2.161486 9.687313 46 H 7.431194 4.028050 8.798806 2.145880 7.197844 47 H 10.952605 5.071800 13.167734 3.406368 11.125323 48 H 9.584088 5.889881 11.097358 3.406282 9.060887 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806702 6.148989 8.075958 7.527906 8.390403 33 H 5.777818 4.945362 6.873891 6.188571 7.049709 34 H 6.985776 6.416494 8.216147 7.736852 8.546326 35 H 6.174894 4.652192 7.114093 5.834929 6.967786 36 H 7.647707 6.341389 8.703464 7.575810 8.671490 37 H 6.463146 5.534447 7.556046 6.774799 7.691220 38 H 6.953303 5.251491 7.813084 6.339520 7.545544 39 H 8.744637 6.943002 9.630145 8.022098 9.308768 40 H 11.152234 10.223574 12.387277 11.555188 12.571277 41 H 11.163651 9.422916 12.095397 10.502773 11.794639 42 H 9.271253 8.578416 10.424424 9.811889 10.669294 43 H 2.918956 4.303487 4.249725 5.302158 5.278857 44 H 9.937152 8.431391 10.706446 9.320288 10.423636 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374517 3.334604 0.000000 34 H 9.924484 2.566978 1.782948 0.000000 35 H 8.216362 3.061722 4.256657 4.694776 0.000000 36 H 9.955449 2.505354 4.743356 4.526533 1.777876 37 H 9.003818 2.489527 4.906076 4.832811 1.774883 38 H 8.724913 4.038434 2.560075 3.504352 3.444075 39 H 10.465614 4.291170 4.512846 4.671387 3.443196 40 H 13.936259 4.519375 6.127594 4.697641 6.468645 41 H 12.945127 5.776032 6.578453 6.220295 5.492455 42 H 11.977000 4.679781 3.639204 2.536351 6.705825 43 H 6.621325 5.168723 4.626635 5.191910 5.927366 44 H 11.451993 6.865451 4.777051 5.185850 7.122934 45 H 4.587883 6.828339 5.988012 6.993139 6.630802 46 H 4.602633 5.585727 4.437686 5.914279 3.810964 47 H 2.673017 8.952837 7.771410 9.058200 8.129105 48 H 2.673021 8.063404 6.671881 8.275747 6.063582 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797242 0.000000 39 H 3.077617 4.621771 2.399863 0.000000 40 H 4.995308 6.212459 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735081 2.503623 4.296627 42 H 6.210646 6.993529 4.582498 5.349884 4.205962 43 H 6.844189 5.659183 6.596729 8.270929 9.355818 44 H 7.145228 8.296221 3.771419 4.611076 6.599759 45 H 7.949042 6.662840 7.476489 9.249035 11.191678 46 H 5.522657 4.943124 4.327220 5.919790 9.460111 47 H 9.684760 8.462141 8.848605 10.690280 13.295986 48 H 7.829890 7.198180 6.429642 8.000171 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429067 7.498150 0.000000 44 H 5.515661 4.167306 9.335143 0.000000 45 H 11.601651 9.297553 2.271415 10.387048 0.000000 46 H 8.400226 7.998498 4.771077 7.636429 4.294261 47 H 13.148886 11.253787 4.707469 11.655031 2.462724 48 H 10.447395 10.229887 6.321823 9.306458 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470310760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 822 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2826 2480. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000291 -0.000003162 -0.000001838 2 9 0.000000220 -0.000002427 -0.000000519 3 9 -0.000000125 0.000001229 -0.000000319 4 8 -0.000000145 0.000001319 0.000000514 5 7 -0.000000080 -0.000001135 0.000002769 6 7 0.000000078 -0.000000263 -0.000001266 7 7 -0.000000346 0.000000276 0.000003600 8 7 -0.000000160 -0.000001164 0.000004683 9 7 -0.000000242 0.000002763 0.000000106 10 6 0.000000125 -0.000000050 0.000000170 11 6 0.000000142 -0.000000386 -0.000001595 12 6 0.000000158 -0.000001391 0.000001309 13 6 -0.000000059 0.000000344 -0.000000115 14 6 0.000000089 0.000001020 -0.000002811 15 6 0.000000323 -0.000001043 -0.000001674 16 6 0.000000118 -0.000000881 -0.000000266 17 6 -0.000000294 0.000001928 0.000000071 18 6 0.000000176 -0.000001110 -0.000001424 19 6 -0.000000090 -0.000000634 -0.000000604 20 6 -0.000000248 0.000002225 0.000000132 21 6 0.000000011 -0.000002047 0.000003478 22 6 0.000000376 -0.000002730 -0.000001548 23 6 0.000000087 0.000000970 -0.000000123 24 6 0.000000070 -0.000000281 -0.000001035 25 6 -0.000000299 0.000000149 0.000004837 26 6 0.000000161 -0.000001110 -0.000001268 27 6 -0.000000127 0.000001298 -0.000000486 28 6 0.000000087 -0.000000366 -0.000000953 29 6 -0.000000224 0.000002096 -0.000000175 30 6 -0.000000055 0.000001274 -0.000000414 31 6 -0.000000205 0.000002053 -0.000000151 32 1 0.000000287 -0.000001419 -0.000002136 33 1 -0.000000011 -0.000001394 0.000001579 34 1 0.000000165 -0.000002599 0.000000797 35 1 -0.000000019 0.000001996 -0.000002399 36 1 0.000000052 0.000001497 -0.000002885 37 1 0.000000192 0.000000680 -0.000004055 38 1 -0.000000254 0.000001573 0.000001747 39 1 -0.000000266 0.000002879 0.000000470 40 1 0.000000231 -0.000001619 -0.000000663 41 1 -0.000000317 0.000003438 0.000000320 42 1 0.000000054 -0.000003132 0.000002962 43 1 0.000000467 -0.000003667 -0.000001619 44 1 -0.000000470 0.000001031 0.000005791 45 1 0.000000340 -0.000002364 -0.000001741 46 1 -0.000000122 0.000001946 -0.000000300 47 1 0.000000188 -0.000000976 -0.000001160 48 1 -0.000000333 0.000003364 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005791 RMS 0.000001583 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 0.000000034 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 2.09D-11 DEPred=-5.63D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.34835558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85897 0.14103 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 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 -0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 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0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13463 0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.355656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560153 2.612001 2 9 0 -3.552210 -0.911028 1.745664 3 9 0 -6.943077 -0.983042 -1.477798 4 8 0 -0.785011 0.298126 -1.230236 5 7 0 -2.192978 2.003644 0.779010 6 7 0 1.566530 -1.041456 0.239807 7 7 0 -1.985870 2.739942 -0.332048 8 7 0 -3.815929 3.469121 0.763771 9 7 0 8.688772 0.796601 -1.724851 10 6 0 -1.505401 -0.183547 -0.122294 11 6 0 -0.868997 -1.543433 0.285284 12 6 0 -1.379009 0.831672 1.039049 13 6 0 -2.976902 -0.398787 -0.489387 14 6 0 -0.780945 -2.493041 -0.912057 15 6 0 0.495677 -1.356668 0.897388 16 6 0 -3.934028 -0.757211 0.457712 17 6 0 -3.423583 -0.245660 -1.802504 18 6 0 2.664844 -0.936506 1.069394 19 6 0 -5.270650 -0.959321 0.161968 20 6 0 -4.756604 -0.439919 -2.153059 21 6 0 -3.293464 2.441141 1.410261 22 6 0 2.410085 -1.179619 2.391555 23 6 0 -5.655600 -0.793379 -1.159915 24 6 0 3.969119 -0.574430 0.483277 25 6 0 -2.982701 3.607692 -0.296101 26 6 0 5.153928 -0.668068 1.225157 27 6 0 4.027191 -0.127050 -0.842696 28 6 0 6.370075 -0.314321 0.662829 29 6 0 5.239206 0.227677 -1.415825 30 6 0 6.414212 0.136012 -0.662036 31 6 0 7.674192 0.501969 -1.251083 32 1 0 -1.523724 -1.975477 1.049588 33 1 0 -0.333115 1.138588 1.117531 34 1 0 -1.706386 0.406857 1.987934 35 1 0 -0.117202 -2.072674 -1.668204 36 1 0 -1.769031 -2.648665 -1.351129 37 1 0 -0.384588 -3.459323 -0.593067 38 1 0 -1.019292 1.235601 -1.346967 39 1 0 -2.698139 0.024335 -2.560904 40 1 0 -5.980149 -1.232952 0.932578 41 1 0 -5.100878 -0.322029 -3.173285 42 1 0 -3.660525 1.989051 2.321207 43 1 0 3.088546 -1.148532 3.231062 44 1 0 -3.105045 4.364411 -1.057482 45 1 0 5.132284 -1.031808 2.246760 46 1 0 3.108894 -0.059905 -1.414110 47 1 0 7.285553 -0.389859 1.238621 48 1 0 5.282077 0.576238 -2.441592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972943 3.358160 6.047886 2.988015 0.000000 6 N 2.561387 5.337238 8.681416 3.079813 4.867984 7 N 5.886524 4.483290 6.304542 2.865531 1.348880 8 N 7.040633 4.496595 5.884339 4.818479 2.186739 9 N 9.346852 12.837527 15.734767 9.499773 11.231151 10 C 3.803261 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568454 2.873866 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827551 14 C 3.954428 4.152850 6.369618 2.809246 5.007367 15 C 1.745486 4.159754 7.817683 2.984173 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638403 18 C 2.535675 6.253778 9.939945 4.325981 5.685705 19 C 6.529115 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597848 21 C 5.815142 3.378828 5.778026 4.225763 1.341996 22 C 1.715946 6.003188 10.123842 5.050716 5.824229 23 C 7.474328 3.588939 1.339634 4.991889 4.855154 24 C 3.982023 7.633957 11.094539 5.128278 6.686207 25 C 7.007679 4.991189 6.177040 4.081137 2.086264 26 C 4.701166 8.725067 12.399303 6.498730 7.830334 27 C 4.971840 8.047456 11.021927 4.846468 6.772022 28 C 6.076209 9.999016 13.500722 7.426577 8.871997 29 C 6.289648 9.411730 12.242455 6.027487 7.950391 30 C 6.757452 10.306448 13.428884 7.223430 8.924594 31 C 8.191466 11.705090 14.694258 8.461684 10.185153 32 H 2.791065 2.394228 6.061518 3.303417 4.044072 33 H 3.270004 3.867563 7.411386 2.534284 2.078944 34 H 3.209291 2.280917 6.431645 3.349234 2.061067 35 H 4.397430 4.980281 6.914921 2.501695 5.187878 36 H 4.821212 3.973568 5.437012 3.109098 5.134317 37 H 3.894854 4.690128 7.066010 3.832068 5.915816 38 H 5.159961 4.537407 6.326984 0.973331 2.547000 39 H 6.416325 4.488973 4.495267 2.346423 3.915084 40 H 6.945642 2.580627 2.607604 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430034 42 H 5.669827 2.958621 5.834460 4.872428 2.128915 43 H 2.452485 6.808998 11.083060 6.082799 6.621425 44 H 7.964806 5.990646 6.595636 4.684771 3.126946 45 H 4.427669 8.699777 12.636814 6.990895 8.063977 46 H 4.900802 7.421515 10.094472 3.914651 6.097365 47 H 6.778662 10.862127 14.497748 8.467737 9.786860 48 H 7.115444 9.888867 12.361822 6.193084 8.263547 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042067 2.254249 0.000000 9 N 7.613453 10.939125 13.027016 0.000000 10 C 3.209966 2.970124 4.411988 10.365811 0.000000 11 C 2.487135 4.469430 5.834300 10.043274 1.555769 12 C 3.581005 2.426866 3.601457 10.440335 1.547696 13 C 4.646237 3.295227 4.151516 11.791661 1.531797 14 C 2.990740 5.401145 6.896876 10.057729 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080333 4.239045 12.903991 2.561977 17 C 5.450280 3.625339 4.532031 12.157364 2.550762 18 C 1.380407 6.091753 7.842409 6.862884 4.402046 19 C 6.838116 4.971758 4.699945 14.195380 3.854832 20 C 6.787464 4.593970 4.967229 13.508903 3.841881 21 C 6.092453 2.198801 1.321991 12.494296 3.526313 22 C 2.315317 6.488866 7.938747 7.763514 4.758426 23 C 7.360701 5.161069 5.025322 14.443275 4.321192 24 C 2.459639 6.863797 8.777013 5.388013 5.521764 25 C 6.526658 1.322102 1.355286 12.089948 4.072606 26 C 3.738952 8.063259 9.888759 4.831451 6.811538 27 C 2.839508 6.681116 8.776543 4.833391 5.579583 28 C 4.876650 8.952101 10.866430 3.508777 7.915595 29 C 4.223786 7.725786 9.861697 3.509797 6.879830 30 C 5.069494 8.800609 10.853494 2.596070 7.944414 31 C 6.473674 9.958411 12.036881 1.157859 9.274105 32 H 3.328334 4.935349 5.914351 10.939698 2.141181 33 H 3.021860 2.719781 4.205535 9.465228 2.158579 34 H 3.983156 3.302077 3.914870 11.045179 2.200462 35 H 2.745700 5.332777 7.092713 9.261810 2.808156 36 H 4.029909 5.488409 6.788955 11.017040 2.767010 37 H 3.216617 6.408051 7.849742 10.085618 3.494075 38 H 3.793325 2.056058 4.155118 9.725329 1.936520 39 H 5.212226 3.584640 4.916245 11.443650 2.722620 40 H 7.580828 5.773857 5.178981 15.045207 4.715652 41 H 7.524699 5.210716 5.614652 13.910562 4.717539 42 H 6.390485 3.226154 2.154151 13.049815 3.916049 43 H 3.357917 7.318858 8.664988 7.727040 5.768929 44 H 7.261540 2.101835 2.150317 12.339723 4.910943 45 H 4.091767 8.458396 10.125618 5.636078 7.098650 46 H 2.465314 5.913258 8.071578 5.653778 4.793307 47 H 5.842040 9.910698 11.762657 3.486958 8.898063 48 H 4.859231 7.871140 10.070592 3.488245 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491654 17 C 3.545276 3.662698 1.395439 3.581502 4.887163 18 C 3.670317 4.413629 5.877775 4.268772 2.216169 19 C 4.441952 4.372847 2.449436 4.864491 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797963 2.528503 3.431336 6.004338 5.389247 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168418 6.510607 24 C 4.938172 5.557741 7.015991 5.309532 3.584436 25 C 5.598200 3.472858 4.011143 6.515065 6.178058 26 C 6.158349 6.705455 8.313999 6.566653 4.720265 27 C 5.220263 5.804060 7.018261 5.359188 4.124493 28 C 7.352375 7.842394 9.418106 7.639645 5.970766 29 C 6.583370 7.084631 8.291874 6.625580 5.510188 30 C 7.534128 8.006992 9.407914 7.664510 6.299916 31 C 8.917969 9.344189 10.716219 8.976322 7.720203 32 H 1.095212 2.810897 2.639341 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184317 2.638496 34 H 2.721005 1.089966 2.898343 4.204259 3.024630 35 H 2.159029 4.166126 3.517015 1.090422 2.733231 36 H 2.170126 4.240025 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690522 3.761479 3.748616 39 H 3.728866 3.918107 2.132587 3.568125 4.905856 40 H 5.161323 5.044254 3.425975 5.658818 6.477103 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941260 2.861603 3.750807 6.231784 5.522238 43 H 4.949314 5.355855 7.154965 5.826329 3.494613 44 H 6.457984 4.455883 4.798668 7.242047 7.036865 45 H 6.334393 6.879540 8.581732 6.861458 4.839882 46 H 4.573009 5.191741 6.164971 4.615523 3.722032 47 H 8.290734 8.752520 10.406924 8.609133 6.866845 48 H 7.054401 7.519985 8.542395 6.965643 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398107 4.190190 6.857560 4.126820 4.810253 22 C 6.645746 7.245281 1.368252 8.000829 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475048 9.253362 9.116282 25 C 4.530522 4.160763 7.376251 5.128561 4.793556 26 C 9.120738 9.105980 2.508359 10.482701 10.472967 27 C 8.091302 7.513278 2.483405 9.388923 8.886506 28 C 10.315656 10.099422 3.779041 11.669334 11.478152 29 C 9.414264 8.684325 3.762842 10.693712 10.045169 30 C 10.446901 9.911032 4.266838 11.764979 11.284590 31 C 11.800690 11.136590 5.705032 13.103473 12.499015 32 H 2.764789 3.838771 4.315548 3.982448 4.802748 33 H 4.122619 4.471436 3.646381 5.449181 5.723259 34 H 2.942622 4.212122 4.664331 4.231379 5.212358 35 H 4.562688 3.779970 4.065108 5.580959 4.942168 36 H 3.396574 2.952240 5.333823 4.171892 3.800953 37 H 4.583020 4.585396 4.292717 5.540188 5.537589 38 H 3.965331 2.860466 4.912200 5.016833 4.174285 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330071 4.696282 7.080693 3.993458 5.207719 43 H 7.560500 8.280085 2.212982 8.906811 9.541345 44 H 5.405001 4.680735 8.118802 5.875290 5.197069 45 H 9.245221 9.498286 2.735605 10.610026 10.839688 46 H 7.320704 6.546649 2.670844 8.573781 7.909267 47 H 11.252722 11.133500 4.656008 12.615137 12.510776 48 H 9.752981 8.767695 4.633069 10.977090 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758950 8.821416 0.000000 24 C 7.918212 2.537393 9.766434 0.000000 25 C 2.090236 7.695712 5.221109 8.150176 0.000000 26 C 9.003327 3.025036 11.070238 1.401045 9.316710 27 C 8.078578 3.766074 9.710873 1.400617 7.961510 28 C 10.076469 4.406672 12.172458 2.421670 10.187058 29 C 9.257033 4.947783 10.945540 2.421382 8.959801 30 C 10.190536 5.204645 12.115775 2.791943 10.024392 31 C 11.451315 6.618713 13.392893 4.230154 11.141224 32 H 4.771644 4.231916 4.832355 5.696926 5.925476 33 H 3.247461 3.810822 6.103122 4.673963 3.887819 34 H 2.644019 4.430027 5.190935 5.953005 4.134143 35 H 6.319820 4.864809 5.706908 4.855062 6.508480 36 H 5.987930 5.799206 4.310924 6.371331 6.459728 37 H 6.876799 4.681369 5.933982 5.332531 7.535322 38 H 3.771935 5.618759 5.064297 5.613399 3.253630 39 H 4.686738 7.215976 3.373129 7.353767 4.248618 40 H 4.576617 8.516307 2.162656 9.981155 5.824618 41 H 5.648960 9.387090 2.140922 9.782586 5.311079 42 H 1.081176 6.848191 4.882668 8.255961 3.151150 43 H 7.545272 1.079838 9.791164 2.941993 8.480719 44 H 3.134362 8.546858 5.754878 8.764125 1.080414 45 H 9.151740 2.730052 11.315508 2.161486 9.687316 46 H 7.431184 4.028049 8.798804 2.145881 7.197829 47 H 10.952608 5.071801 13.167734 3.406368 11.125323 48 H 9.584078 5.889879 11.097356 3.406282 9.060872 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527907 8.390403 33 H 5.777823 4.945361 6.873897 6.188572 7.049712 34 H 6.985786 6.416496 8.216156 7.736855 8.546332 35 H 6.174890 4.652194 7.114090 5.834931 6.967786 36 H 7.647704 6.341391 8.703461 7.575812 8.671490 37 H 6.463142 5.534452 7.556043 6.774804 7.691220 38 H 6.953303 5.251485 7.813084 6.339515 7.545542 39 H 8.744635 6.942998 9.630143 8.022095 9.308766 40 H 11.152236 10.223574 12.387279 11.555188 12.571278 41 H 11.163650 9.422914 12.095395 10.502770 11.794637 42 H 9.271257 8.578412 10.424427 9.811884 10.669293 43 H 2.918956 4.303486 4.249725 5.302156 5.278856 44 H 9.937149 8.431379 10.706442 9.320274 10.423627 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374520 3.334602 0.000000 34 H 9.924490 2.566978 1.782948 0.000000 35 H 8.216361 3.061722 4.256659 4.694776 0.000000 36 H 9.955449 2.505354 4.743356 4.526531 1.777876 37 H 9.003819 2.489527 4.906076 4.832811 1.774883 38 H 8.724911 4.038434 2.560078 3.504352 3.444074 39 H 10.465611 4.291172 4.512847 4.671384 3.443197 40 H 13.936260 4.519376 6.127593 4.697638 6.468643 41 H 12.945124 5.776035 6.578454 6.220292 5.492454 42 H 11.976998 4.679788 3.639201 2.536350 6.705830 43 H 6.621324 5.168723 4.626630 5.191914 5.927366 44 H 11.451982 6.865458 4.777051 5.185850 7.122939 45 H 4.587883 6.828336 5.988019 6.993150 6.630796 46 H 4.602632 5.585730 4.437682 5.914278 3.810971 47 H 2.673017 8.952836 7.771416 9.058211 8.129100 48 H 2.673021 8.063406 6.671879 8.275748 6.063586 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797241 0.000000 39 H 3.077618 4.621772 2.399862 0.000000 40 H 4.995305 6.212457 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296627 42 H 6.210653 6.993535 4.582500 5.349888 4.205978 43 H 6.844189 5.659186 6.596725 8.270926 9.355821 44 H 7.145237 8.296227 3.771422 4.611085 6.599776 45 H 7.949037 6.662832 7.476490 9.249033 11.191680 46 H 5.522662 4.943134 4.327212 5.919786 9.460110 47 H 9.684756 8.462136 8.848606 10.690279 13.295988 48 H 7.829894 7.198187 6.429635 8.000168 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132303 0.000000 43 H 10.429067 7.498148 0.000000 44 H 5.515677 4.167306 9.335134 0.000000 45 H 11.601650 9.297560 2.271418 10.387049 0.000000 46 H 8.400223 7.998491 4.771075 7.636412 4.294261 47 H 13.148885 11.253792 4.707470 11.655029 2.462724 48 H 10.447392 10.229879 6.321821 9.306440 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893471 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465023310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2164 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3372 2984. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000003158 -0.000001889 2 9 0.000000309 -0.000002406 -0.000000531 3 9 -0.000000037 0.000001253 -0.000000272 4 8 -0.000000238 0.000001451 0.000000598 5 7 0.000000082 -0.000001164 0.000002786 6 7 0.000000072 -0.000000198 -0.000001281 7 7 -0.000000194 0.000000385 0.000003688 8 7 -0.000000260 -0.000001355 0.000004656 9 7 -0.000000272 0.000002720 0.000000109 10 6 0.000000029 0.000000007 0.000000059 11 6 0.000000190 -0.000000405 -0.000001635 12 6 0.000000032 -0.000001460 0.000001260 13 6 0.000000092 0.000000389 0.000000024 14 6 0.000000084 0.000001050 -0.000002811 15 6 0.000000102 -0.000001070 -0.000001592 16 6 0.000000028 -0.000000903 -0.000000389 17 6 -0.000000252 0.000001901 0.000000133 18 6 0.000000328 -0.000001099 -0.000001302 19 6 0.000000058 -0.000000618 -0.000000489 20 6 -0.000000222 0.000002213 0.000000168 21 6 -0.000000157 -0.000001861 0.000003486 22 6 0.000000351 -0.000002723 -0.000001643 23 6 -0.000000106 0.000000959 -0.000000260 24 6 0.000000089 -0.000000310 -0.000001037 25 6 -0.000000299 0.000000005 0.000004846 26 6 0.000000065 -0.000001103 -0.000001318 27 6 -0.000000096 0.000001266 -0.000000368 28 6 0.000000090 -0.000000342 -0.000000834 29 6 -0.000000336 0.000002066 -0.000000297 30 6 -0.000000178 0.000001253 -0.000000390 31 6 0.000000045 0.000002151 -0.000000226 32 1 0.000000255 -0.000001426 -0.000002119 33 1 0.000000015 -0.000001382 0.000001511 34 1 0.000000185 -0.000002557 0.000000811 35 1 -0.000000037 0.000001989 -0.000002389 36 1 0.000000032 0.000001468 -0.000002913 37 1 0.000000198 0.000000660 -0.000004039 38 1 -0.000000231 0.000001538 0.000001728 39 1 -0.000000291 0.000002874 0.000000447 40 1 0.000000201 -0.000001606 -0.000000716 41 1 -0.000000328 0.000003438 0.000000311 42 1 0.000000108 -0.000003153 0.000002962 43 1 0.000000453 -0.000003712 -0.000001611 44 1 -0.000000468 0.000000994 0.000005758 45 1 0.000000330 -0.000002323 -0.000001690 46 1 -0.000000146 0.000001904 -0.000000324 47 1 0.000000189 -0.000000927 -0.000001173 48 1 -0.000000284 0.000003324 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000058 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= -5.91D-12 DEPred=-3.36D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-7.91826718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 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2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.967704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560170 2.611991 2 9 0 -3.552206 -0.911034 1.745659 3 9 0 -6.943075 -0.983021 -1.477803 4 8 0 -0.785010 0.298148 -1.230229 5 7 0 -2.192986 2.003640 0.779034 6 7 0 1.566533 -1.041450 0.239804 7 7 0 -1.985880 2.739951 -0.332016 8 7 0 -3.815964 3.469087 0.763789 9 7 0 8.688782 0.796574 -1.724859 10 6 0 -1.505399 -0.183537 -0.122292 11 6 0 -0.868994 -1.543426 0.285273 12 6 0 -1.379009 0.831672 1.039061 13 6 0 -2.976899 -0.398776 -0.489388 14 6 0 -0.780941 -2.493024 -0.912076 15 6 0 0.495680 -1.356666 0.897381 16 6 0 -3.934025 -0.757208 0.457707 17 6 0 -3.423580 -0.245638 -1.802504 18 6 0 2.664848 -0.936508 1.069392 19 6 0 -5.270647 -0.959315 0.161962 20 6 0 -4.756601 -0.439895 -2.153060 21 6 0 -3.293487 2.441113 1.410277 22 6 0 2.410087 -1.179632 2.391549 23 6 0 -5.655597 -0.793362 -1.159919 24 6 0 3.969124 -0.574433 0.483275 25 6 0 -2.982728 3.607682 -0.296073 26 6 0 5.153922 -0.667988 1.225183 27 6 0 4.027209 -0.127140 -0.842727 28 6 0 6.370069 -0.314246 0.662853 29 6 0 5.239225 0.227580 -1.415859 30 6 0 6.414219 0.135997 -0.662042 31 6 0 7.674201 0.501947 -1.251090 32 1 0 -1.523721 -1.975477 1.049574 33 1 0 -0.333116 1.138593 1.117541 34 1 0 -1.706380 0.406846 1.987943 35 1 0 -0.117199 -2.072650 -1.668219 36 1 0 -1.769027 -2.648647 -1.351148 37 1 0 -0.384582 -3.459308 -0.593094 38 1 0 -1.019292 1.235624 -1.346951 39 1 0 -2.698137 0.024366 -2.560902 40 1 0 -5.980147 -1.232952 0.932569 41 1 0 -5.100875 -0.321995 -3.173285 42 1 0 -3.660549 1.989007 2.321215 43 1 0 3.088547 -1.148562 3.231058 44 1 0 -3.105078 4.364405 -1.057449 45 1 0 5.132270 -1.031651 2.246813 46 1 0 3.108920 -0.060058 -1.414162 47 1 0 7.285538 -0.389719 1.238668 48 1 0 5.282105 0.576072 -2.441648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536157 4.239741 6.294795 0.000000 5 N 4.972947 3.358150 6.047876 2.988015 0.000000 6 N 2.561386 5.337237 8.681418 3.079818 4.867990 7 N 5.886528 4.483281 6.304532 2.865532 1.348881 8 N 7.040638 4.496565 5.884286 4.818469 2.186739 9 N 9.346856 12.837531 15.734768 9.499780 11.231178 10 C 3.803263 2.864946 5.660822 1.406593 2.463515 11 C 2.835444 3.119659 6.349562 2.386461 3.818171 12 C 3.568457 2.873863 6.370756 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416387 2.827547 14 C 3.954427 4.152849 6.369619 2.809249 5.007366 15 C 1.745486 4.159753 7.817684 2.984175 4.305182 16 C 5.219137 1.352135 3.584909 3.725480 3.279749 17 C 6.216644 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253778 9.939947 4.325986 5.685712 19 C 6.529116 2.337406 2.342308 4.862134 4.316466 20 C 7.368812 4.107621 2.351941 4.143652 4.597843 21 C 5.815146 3.378803 5.777993 4.225758 1.341996 22 C 1.715946 6.003187 10.123842 5.050719 5.824235 23 C 7.474329 3.588940 1.339634 4.991889 4.855146 24 C 3.982024 7.633958 11.094541 5.128283 6.686219 25 C 7.007684 4.991170 6.177005 4.081130 2.086264 26 C 4.701166 8.725058 12.399303 6.498721 7.830306 27 C 4.971843 8.047469 11.021931 4.846491 6.772086 28 C 6.076209 9.999008 13.500721 7.426570 8.871979 29 C 6.289652 9.411742 12.242459 6.027507 7.950452 30 C 6.757455 10.306451 13.428885 7.223436 8.924616 31 C 8.191469 11.705094 14.694260 8.461691 10.185178 32 H 2.791065 2.394227 6.061517 3.303417 4.044067 33 H 3.270014 3.867563 7.411384 2.534281 2.078944 34 H 3.209289 2.280917 6.431648 3.349234 2.061067 35 H 4.397430 4.980279 6.914920 2.501697 5.187878 36 H 4.821211 3.973567 5.437014 3.109101 5.134315 37 H 3.894852 4.690128 7.066012 3.832070 5.915815 38 H 5.159964 4.537404 6.326983 0.973331 2.547002 39 H 6.416326 4.488972 4.495267 2.346423 3.915083 40 H 6.945643 2.580628 2.607603 5.831930 4.984144 41 H 8.321793 5.190506 2.589462 4.773545 5.430030 42 H 5.669830 2.958589 5.834422 4.872421 2.128915 43 H 2.452484 6.808997 11.083060 6.082804 6.621434 44 H 7.964811 5.990626 6.595595 4.684764 3.126946 45 H 4.427668 8.699760 12.636814 6.990879 8.063916 46 H 4.900806 7.421538 10.094479 3.914695 6.097472 47 H 6.778661 10.862113 14.497746 8.467725 9.786820 48 H 7.115449 9.888887 12.361828 6.193114 8.263639 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939156 13.027064 0.000000 10 C 3.209968 2.970122 4.411974 10.365817 0.000000 11 C 2.487135 4.469429 5.834286 10.043273 1.555769 12 C 3.581008 2.426865 3.601456 10.440350 1.547696 13 C 4.646238 3.295223 4.151487 11.791665 1.531796 14 C 2.990740 5.401145 6.896858 10.057720 2.546041 15 C 1.295568 4.944879 6.472713 8.867892 2.533828 16 C 5.512206 4.080325 4.239008 12.903996 2.561976 17 C 5.450282 3.625335 4.531998 12.157367 2.550762 18 C 1.380407 6.091762 7.842422 6.862885 4.402049 19 C 6.838116 4.971748 4.699898 14.195383 3.854831 20 C 6.787465 4.593964 4.967186 13.508906 3.841881 21 C 6.092458 2.198801 1.321991 12.494333 3.526303 22 C 2.315316 6.488873 7.938760 7.763519 4.758428 23 C 7.360702 5.161060 5.025273 14.443278 4.321192 24 C 2.459639 6.863812 8.777035 5.388014 5.521767 25 C 6.526666 1.322102 1.355286 12.089992 4.072596 26 C 3.738958 8.063231 9.888738 4.831452 6.811530 27 C 2.839500 6.681188 8.776623 4.833391 5.579602 28 C 4.876654 8.952082 10.866420 3.508778 7.915588 29 C 4.223780 7.725857 9.861779 3.509798 6.879846 30 C 5.069494 8.800634 10.853531 2.596070 7.944418 31 C 6.473673 9.958440 12.036925 1.157859 9.274111 32 H 3.328334 4.935346 5.914332 10.939697 2.141181 33 H 3.021867 2.719778 4.205541 9.465246 2.158578 34 H 3.983154 3.302076 3.914871 11.045188 2.200463 35 H 2.745701 5.332779 7.092698 9.261801 2.808155 36 H 4.029909 5.488409 6.788930 11.017031 2.767012 37 H 3.216614 6.408052 7.849724 10.085602 3.494075 38 H 3.793330 2.056060 4.155112 9.725342 1.936520 39 H 5.212228 3.584640 4.916219 11.443653 2.722621 40 H 7.580829 5.773846 5.178933 15.045211 4.715652 41 H 7.524701 5.210711 5.614610 13.910563 4.717539 42 H 6.390488 3.226154 2.154151 13.049850 3.916037 43 H 3.357917 7.318869 8.665009 7.727050 5.768932 44 H 7.261549 2.101834 2.150317 12.339773 4.910933 45 H 4.091780 8.458333 10.125557 5.636077 7.098634 46 H 2.465297 5.913381 8.071701 5.653779 4.793341 47 H 5.842046 9.910655 11.762621 3.486958 8.898050 48 H 4.859222 7.871247 10.070712 3.488246 7.212949 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064411 1.393396 3.851143 4.491653 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413633 5.877776 4.268772 2.216170 19 C 4.441952 4.372845 2.449436 4.864491 5.826598 20 C 4.719823 4.818157 2.436562 4.643409 6.142647 21 C 4.797952 2.528503 3.431316 6.004325 5.389246 22 C 3.914220 4.497980 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789397 5.168418 6.510607 24 C 4.938171 5.557747 7.015993 5.309530 3.584436 25 C 5.598191 3.472856 4.011124 6.515054 6.178058 26 C 6.158355 6.705431 8.313993 6.566676 4.720270 27 C 5.220254 5.804105 7.018273 5.359153 4.124489 28 C 7.352380 7.842377 9.418101 7.639661 5.970770 29 C 6.583362 7.084672 8.291885 6.625547 5.510184 30 C 7.534127 8.007005 9.407916 7.664502 6.299917 31 C 8.917968 9.344203 10.716222 8.976314 7.720203 32 H 1.095213 2.810896 2.639340 2.160474 2.117562 33 H 2.858856 1.092818 3.454752 4.184320 2.638502 34 H 2.721003 1.089966 2.898346 4.204259 3.024627 35 H 2.159029 4.166126 3.517013 1.090422 2.733232 36 H 2.170126 4.240027 2.695089 1.092390 3.442963 37 H 2.162589 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761481 3.748618 39 H 3.728866 3.918108 2.132587 3.568125 4.905857 40 H 5.161324 5.044252 3.425975 5.658819 6.477103 41 H 5.600208 5.738213 3.423518 5.337439 6.997306 42 H 4.941247 2.861603 3.750784 6.231767 5.522234 43 H 4.949313 5.355860 7.154966 5.826327 3.494613 44 H 6.457975 4.455881 4.798647 7.242035 7.036866 45 H 6.334408 6.879491 8.581722 6.861505 4.839894 46 H 4.572993 5.191820 6.164992 4.615456 3.722022 47 H 8.290742 8.752486 10.406915 8.609162 6.866851 48 H 7.054388 7.520047 8.542412 6.965592 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629588 6.767130 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106091 2.427626 0.000000 21 C 3.398079 4.190169 6.857571 4.126786 4.810227 22 C 6.645747 7.245282 1.368252 8.000829 8.518339 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905304 7.744996 1.475048 9.253363 9.116284 25 C 4.530499 4.160740 7.376264 5.128531 4.793527 26 C 9.120733 9.105977 2.508359 10.482697 10.472966 27 C 8.091314 7.513286 2.483405 9.388931 8.886512 28 C 10.315651 10.099419 3.779041 11.669330 11.478150 29 C 9.414275 8.684332 3.762843 10.693719 10.045174 30 C 10.446904 9.911034 4.266839 11.764981 11.284591 31 C 11.800694 11.136592 5.705034 13.103476 12.499018 32 H 2.764787 3.838770 4.315549 3.982447 4.802748 33 H 4.122619 4.471435 3.646389 5.449179 5.723257 34 H 2.942626 4.212125 4.664330 4.231382 5.212362 35 H 4.562687 3.779968 4.065109 5.580958 4.942166 36 H 3.396574 2.952240 5.333824 4.171892 3.800953 37 H 4.583020 4.585396 4.292715 5.540189 5.537589 38 H 3.965330 2.860467 4.912205 5.016831 4.174285 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153704 3.871879 8.651158 1.082637 3.412786 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330038 4.696260 7.080702 3.993419 5.207690 43 H 7.560500 8.280086 2.212982 8.906811 9.541346 44 H 5.404977 4.680710 8.118816 5.875257 5.197036 45 H 9.245211 9.498282 2.735607 10.610019 10.839687 46 H 7.320723 6.546664 2.670843 8.573795 7.909277 47 H 11.252713 11.133495 4.656008 12.615130 12.510773 48 H 9.752997 8.767706 4.633070 10.977102 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758918 8.821417 0.000000 24 C 7.918230 2.537395 9.766436 0.000000 25 C 2.090236 7.695722 5.221077 8.150197 0.000000 26 C 9.003304 3.025032 11.070236 1.401045 9.316686 27 C 8.078647 3.766081 9.710880 1.400617 7.961591 28 C 10.076456 4.406670 12.172457 2.421670 10.187044 29 C 9.257102 4.947790 10.945546 2.421382 8.959883 30 C 10.190565 5.204649 12.115777 2.791944 10.024427 31 C 11.451350 6.618718 13.392895 4.230156 11.141264 32 H 4.771629 4.231916 4.832355 5.696926 5.925464 33 H 3.247467 3.810831 6.103120 4.673973 3.887820 34 H 2.644021 4.430024 5.190939 5.953006 4.134143 35 H 6.319810 4.864810 5.706908 4.855061 6.508472 36 H 5.987913 5.799205 4.310925 6.371330 6.459714 37 H 6.876786 4.681367 5.933983 5.332525 7.535312 38 H 3.771933 5.618762 5.064296 5.613406 3.253626 39 H 4.686723 7.215978 3.373129 7.353770 4.248600 40 H 4.576582 8.516307 2.162656 9.981157 5.824588 41 H 5.648935 9.387091 2.140922 9.782588 5.311051 42 H 1.081176 6.848200 4.882632 8.255977 3.151150 43 H 7.545288 1.079838 9.791165 2.941998 8.480736 44 H 3.134362 8.546870 5.754842 8.764148 1.080414 45 H 9.151681 2.730041 11.315506 2.161486 9.687253 46 H 7.431294 4.028058 8.798814 2.145880 7.197959 47 H 10.952571 5.071797 13.167730 3.406368 11.125283 48 H 9.584179 5.889888 11.097365 3.406283 9.060994 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723314 2.455628 2.455918 1.438211 32 H 6.806709 6.148982 8.075962 7.527899 8.390402 33 H 5.777795 4.945419 6.873877 6.188622 7.049727 34 H 6.985758 6.416531 8.216135 7.736888 8.546339 35 H 6.174914 4.652157 7.114108 5.834897 6.967778 36 H 7.647726 6.341359 8.703477 7.575781 8.671483 37 H 6.463175 5.534398 7.556066 6.774754 7.691207 38 H 6.953285 5.251527 7.813070 6.339553 7.545553 39 H 8.744634 6.943007 9.630141 8.022102 9.308768 40 H 11.152232 10.223583 12.387276 11.555196 12.571281 41 H 11.163650 9.422917 12.095395 10.502773 11.794638 42 H 9.271235 8.578474 10.424415 9.811948 10.669321 43 H 2.918948 4.303500 4.249723 5.302171 5.278865 44 H 9.937126 8.431465 10.706430 9.320363 10.423666 45 H 1.084642 3.403610 2.134419 3.874567 3.386478 46 H 3.393782 1.083648 3.874751 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374537 3.334605 0.000000 34 H 9.924499 2.566976 1.782948 0.000000 35 H 8.216353 3.061723 4.256661 4.694775 0.000000 36 H 9.955441 2.505354 4.743359 4.526532 1.777876 37 H 9.003804 2.489528 4.906079 4.832810 1.774883 38 H 8.724923 4.038434 2.560073 3.504352 3.444076 39 H 10.465614 4.291172 4.512845 4.671387 3.443195 40 H 13.936264 4.519376 6.127593 4.697641 6.468643 41 H 12.945125 5.776034 6.578452 6.220295 5.492453 42 H 11.977031 4.679769 3.639209 2.536351 6.705816 43 H 6.621333 5.168722 4.626642 5.191913 5.927366 44 H 11.452028 6.865445 4.777051 5.185850 7.122930 45 H 4.587883 6.828353 5.987960 6.993098 6.630843 46 H 4.602633 5.585713 4.437781 5.914341 3.810894 47 H 2.673018 8.952845 7.771377 9.058174 8.129131 48 H 2.673022 8.063393 6.671954 8.275799 6.063531 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797243 0.000000 39 H 3.077620 4.621773 2.399863 0.000000 40 H 4.995306 6.212459 5.991675 4.955479 0.000000 41 H 4.453617 6.224430 4.735081 2.503623 4.296627 42 H 6.210631 6.993518 4.582496 5.349871 4.205936 43 H 6.844187 5.659180 6.596731 8.270929 9.355821 44 H 7.145221 8.296217 3.771417 4.611064 6.599742 45 H 7.949082 6.662901 7.476456 9.249030 11.191674 46 H 5.522602 4.943037 4.327290 5.919801 9.460125 47 H 9.684785 8.462179 8.848580 10.690274 13.295982 48 H 7.829845 7.198110 6.429694 8.000179 11.895218 41 42 43 44 45 41 H 0.000000 42 H 6.132276 0.000000 43 H 10.429068 7.498163 0.000000 44 H 5.515642 4.167306 9.335154 0.000000 45 H 11.601652 9.297503 2.271389 10.386986 0.000000 46 H 8.400229 7.998589 4.771093 7.636550 4.294261 47 H 13.148883 11.253758 4.707461 11.654988 2.462722 48 H 10.447396 10.229971 6.321840 9.306574 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893484 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470671738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2419 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000279 -0.000002863 -0.000001612 2 9 0.000000070 -0.000002462 -0.000000710 3 9 -0.000000324 0.000001190 -0.000000390 4 8 -0.000000002 0.000001294 0.000000530 5 7 -0.000000063 -0.000000904 0.000002847 6 7 0.000000290 -0.000000083 -0.000001583 7 7 -0.000000284 0.000000138 0.000003732 8 7 -0.000000095 -0.000000644 0.000005016 9 7 -0.000000028 0.000002799 -0.000000006 10 6 -0.000000047 -0.000000161 0.000000290 11 6 -0.000000018 -0.000000577 -0.000001658 12 6 0.000000084 -0.000001322 0.000001391 13 6 -0.000000248 0.000000348 -0.000000199 14 6 0.000000069 0.000001060 -0.000002830 15 6 0.000000486 -0.000001251 -0.000001633 16 6 0.000000240 -0.000000827 -0.000000235 17 6 -0.000000158 0.000001933 0.000000267 18 6 -0.000000230 -0.000001137 -0.000001537 19 6 0.000000016 -0.000000661 -0.000000449 20 6 -0.000000209 0.000002299 0.000000075 21 6 0.000000061 -0.000002635 0.000003225 22 6 0.000000423 -0.000002938 -0.000001399 23 6 0.000000244 0.000000961 -0.000000056 24 6 -0.000000033 -0.000000146 -0.000001056 25 6 -0.000000535 0.000000033 0.000004562 26 6 0.000000338 -0.000001219 -0.000001019 27 6 -0.000000180 0.000001308 -0.000000552 28 6 0.000000363 -0.000000237 -0.000001218 29 6 0.000000058 0.000002174 -0.000000172 30 6 0.000000088 0.000001242 -0.000000406 31 6 -0.000000838 0.000001930 0.000000157 32 1 0.000000339 -0.000001382 -0.000002220 33 1 -0.000000016 -0.000001400 0.000001580 34 1 0.000000245 -0.000002612 0.000000753 35 1 -0.000000015 0.000001984 -0.000002415 36 1 0.000000109 0.000001535 -0.000002831 37 1 0.000000198 0.000000710 -0.000004022 38 1 -0.000000255 0.000001575 0.000001728 39 1 -0.000000305 0.000002836 0.000000455 40 1 0.000000212 -0.000001630 -0.000000650 41 1 -0.000000334 0.000003432 0.000000281 42 1 0.000000103 -0.000003042 0.000002909 43 1 0.000000420 -0.000003664 -0.000001654 44 1 -0.000000428 0.000001088 0.000005779 45 1 0.000000323 -0.000002372 -0.000001870 46 1 -0.000000133 0.000001960 -0.000000284 47 1 0.000000107 -0.000000997 -0.000001193 48 1 -0.000000388 0.000003338 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005779 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000096 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= 1.50D-11 DEPred=-3.97D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.46870053D-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: 0.44419 0.55581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 -0.00000 -0.00000 2.71783 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 -0.00000 0.00000 -0.00000 2.16011 A42 2.12729 0.00000 -0.00000 0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 -0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 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0.00000 -0.00344 D79 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00001 -0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95440 0.00000 0.00004 0.00000 0.00005 -2.95435 D90 0.18738 0.00000 0.00004 0.00000 0.00005 0.18742 D91 0.19607 0.00000 0.00005 0.00000 0.00005 0.19612 D92 -2.94534 0.00000 0.00005 -0.00000 0.00005 -2.94530 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11945 0.00000 0.00001 0.00000 0.00001 -3.11944 D105 3.13464 -0.00000 -0.00000 0.00000 -0.00000 3.13464 D106 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 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 0.000025 0.000004 NO Predicted change in Energy=-4.063895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560150 2.612000 2 9 0 -3.552212 -0.911035 1.745660 3 9 0 -6.943072 -0.983035 -1.477811 4 8 0 -0.785009 0.298141 -1.230226 5 7 0 -2.192988 2.003643 0.779026 6 7 0 1.566533 -1.041451 0.239807 7 7 0 -1.985880 2.739949 -0.332027 8 7 0 -3.815957 3.469100 0.763780 9 7 0 8.688780 0.796574 -1.724863 10 6 0 -1.505400 -0.183539 -0.122289 11 6 0 -0.868995 -1.543426 0.285283 12 6 0 -1.379014 0.831674 1.039060 13 6 0 -2.976900 -0.398781 -0.489387 14 6 0 -0.780941 -2.493029 -0.912062 15 6 0 0.495680 -1.356662 0.897388 16 6 0 -3.934028 -0.757211 0.457707 17 6 0 -3.423578 -0.245647 -1.802505 18 6 0 2.664847 -0.936503 1.069393 19 6 0 -5.270648 -0.959322 0.161959 20 6 0 -4.756597 -0.439906 -2.153063 21 6 0 -3.293486 2.441124 1.410270 22 6 0 2.410088 -1.179618 2.391553 23 6 0 -5.655595 -0.793372 -1.159924 24 6 0 3.969123 -0.574431 0.483275 25 6 0 -2.982722 3.607686 -0.296084 26 6 0 5.153928 -0.668033 1.225167 27 6 0 4.027201 -0.127093 -0.842712 28 6 0 6.370075 -0.314291 0.662836 29 6 0 5.239217 0.227627 -1.415844 30 6 0 6.414218 0.135998 -0.662043 31 6 0 7.674199 0.501948 -1.251093 32 1 0 -1.523721 -1.975474 1.049585 33 1 0 -0.333121 1.138595 1.117544 34 1 0 -1.706389 0.406852 1.987942 35 1 0 -0.117200 -2.072658 -1.668208 36 1 0 -1.769027 -2.648655 -1.351133 37 1 0 -0.384581 -3.459312 -0.593076 38 1 0 -1.019292 1.235616 -1.346954 39 1 0 -2.698133 0.024354 -2.560902 40 1 0 -5.980149 -1.232958 0.932565 41 1 0 -5.100869 -0.322010 -3.173290 42 1 0 -3.660548 1.989024 2.321210 43 1 0 3.088549 -1.148537 3.231061 44 1 0 -3.105069 4.364408 -1.057463 45 1 0 5.132280 -1.031736 2.246783 46 1 0 3.108907 -0.059976 -1.414135 47 1 0 7.285549 -0.389801 1.238638 48 1 0 5.282091 0.576155 -2.441622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972942 3.358157 6.047880 2.988015 0.000000 6 N 2.561387 5.337241 8.681416 3.079813 4.867992 7 N 5.886522 4.483286 6.304536 2.865532 1.348880 8 N 7.040633 4.496580 5.884309 4.818474 2.186739 9 N 9.346854 12.837536 15.734765 9.499777 11.231177 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349563 2.386460 3.818172 12 C 3.568452 2.873866 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827548 14 C 3.954429 4.152846 6.369616 2.809249 5.007366 15 C 1.745486 4.159757 7.817685 2.984171 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279753 17 C 6.216644 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253784 9.939946 4.325980 5.685713 19 C 6.529119 2.337405 2.342309 4.862135 4.316471 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815142 3.378815 5.778006 4.225760 1.341996 22 C 1.715946 6.003194 10.123844 5.050713 5.824234 23 C 7.474331 3.588939 1.339634 4.991889 4.855149 24 C 3.982023 7.633963 11.094540 5.128278 6.686221 25 C 7.007678 4.991180 6.177019 4.081134 2.086264 26 C 4.701166 8.725069 12.399303 6.498724 7.830330 27 C 4.971841 8.047467 11.021927 4.846478 6.772061 28 C 6.076209 9.999019 13.500721 7.426573 8.871999 29 C 6.289650 9.411741 12.242455 6.027497 7.950431 30 C 6.757453 10.306455 13.428883 7.223433 8.924616 31 C 8.191467 11.705099 14.694256 8.461688 10.185177 32 H 2.791066 2.394228 6.061521 3.303417 4.044069 33 H 3.270004 3.867564 7.411385 2.534282 2.078944 34 H 3.209289 2.280919 6.431647 3.349234 2.061067 35 H 4.397431 4.980278 6.914915 2.501697 5.187878 36 H 4.821212 3.973562 5.437009 3.109103 5.134315 37 H 3.894856 4.690126 7.066010 3.832069 5.915815 38 H 5.159958 4.537406 6.326982 0.973331 2.547002 39 H 6.416324 4.488973 4.495267 2.346423 3.915083 40 H 6.945648 2.580627 2.607603 5.831931 4.984150 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669828 2.958603 5.834437 4.872424 2.128915 43 H 2.452485 6.809004 11.083063 6.082797 6.621431 44 H 7.964804 5.990637 6.595613 4.684768 3.126946 45 H 4.427669 8.699776 12.636815 6.990885 8.063956 46 H 4.900804 7.421530 10.094472 3.914671 6.097423 47 H 6.778661 10.862128 14.497747 8.467730 9.786852 48 H 7.115446 9.888881 12.361821 6.193099 8.263601 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939152 13.027056 0.000000 10 C 3.209968 2.970123 4.411980 10.365817 0.000000 11 C 2.487135 4.469430 5.834292 10.043273 1.555769 12 C 3.581012 2.426866 3.601457 10.440353 1.547696 13 C 4.646238 3.295225 4.151500 11.791664 1.531796 14 C 2.990738 5.401146 6.896866 10.057721 2.546041 15 C 1.295568 4.944878 6.472715 8.867892 2.533827 16 C 5.512208 4.080329 4.239025 12.903996 2.561977 17 C 5.450279 3.625336 4.532011 12.157362 2.550762 18 C 1.380407 6.091760 7.842421 6.862885 4.402048 19 C 6.838117 4.971753 4.699919 14.195383 3.854831 20 C 6.787463 4.593966 4.967204 13.508901 3.841881 21 C 6.092461 2.198801 1.321991 12.494330 3.526307 22 C 2.315317 6.488869 7.938757 7.763516 4.758427 23 C 7.360701 5.161064 5.025294 14.443274 4.321192 24 C 2.459639 6.863810 8.777033 5.388013 5.521767 25 C 6.526666 1.322102 1.355286 12.089984 4.072601 26 C 3.738954 8.063253 9.888760 4.831451 6.811536 27 C 2.839504 6.681158 8.776591 4.833391 5.579594 28 C 4.876652 8.952102 10.866439 3.508777 7.915594 29 C 4.223784 7.725829 9.861748 3.509797 6.879840 30 C 5.069494 8.800631 10.853526 2.596070 7.944419 31 C 6.473673 9.958436 12.036917 1.157859 9.274111 32 H 3.328334 4.935348 5.914340 10.939697 2.141181 33 H 3.021871 2.719780 4.205538 9.465249 2.158579 34 H 3.983161 3.302077 3.914871 11.045195 2.200462 35 H 2.745699 5.332779 7.092705 9.261803 2.808155 36 H 4.029908 5.488411 6.788940 11.017033 2.767011 37 H 3.216612 6.408052 7.849732 10.085603 3.494075 38 H 3.793327 2.056060 4.155116 9.725339 1.936520 39 H 5.212224 3.584639 4.916230 11.443647 2.722621 40 H 7.580831 5.773852 5.178954 15.045212 4.715652 41 H 7.524697 5.210712 5.614627 13.910556 4.717539 42 H 6.390492 3.226154 2.154151 13.049848 3.916042 43 H 3.357917 7.318863 8.665002 7.727045 5.768930 44 H 7.261548 2.101834 2.150317 12.339762 4.910938 45 H 4.091773 8.458373 10.125600 5.636078 7.098644 46 H 2.465307 5.913323 8.071644 5.653778 4.793325 47 H 5.842043 9.910687 11.762655 3.486958 8.898059 48 H 4.859227 7.871201 10.070662 3.488245 7.212939 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545276 3.662697 1.395439 3.581500 4.887163 18 C 3.670317 4.413636 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449437 4.864488 5.826600 20 C 4.719824 4.818157 2.436562 4.643408 6.142647 21 C 4.797957 2.528503 3.431323 6.004329 5.389248 22 C 3.914220 4.497980 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557751 7.015993 5.309529 3.584436 25 C 5.598195 3.472857 4.011132 6.515059 6.178059 26 C 6.158352 6.705452 8.313997 6.566661 4.720267 27 C 5.220259 5.804090 7.018267 5.359169 4.124491 28 C 7.352377 7.842395 9.418105 7.639649 5.970768 29 C 6.583366 7.084660 8.291880 6.625562 5.510187 30 C 7.534127 8.007008 9.407916 7.664503 6.299916 31 C 8.917968 9.344205 10.716221 8.976315 7.720203 32 H 1.095212 2.810895 2.639342 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638501 34 H 2.721004 1.089966 2.898345 4.204259 3.024632 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568125 4.905855 40 H 5.161324 5.044253 3.425975 5.658815 6.477106 41 H 5.600209 5.738212 3.423518 5.337438 6.997305 42 H 4.941252 2.861602 3.750792 6.231772 5.522238 43 H 4.949314 5.355859 7.154966 5.826327 3.494613 44 H 6.457979 4.455882 4.798657 7.242041 7.036865 45 H 6.334399 6.879523 8.581728 6.861477 4.839887 46 H 4.573002 5.191786 6.164981 4.615490 3.722028 47 H 8.290737 8.752513 10.406921 8.609143 6.866848 48 H 7.054395 7.520024 8.542403 6.965616 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398090 4.190176 6.857572 4.126800 4.810236 22 C 6.645750 7.245280 1.368252 8.000833 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744993 1.475048 9.253364 9.116281 25 C 4.530509 4.160749 7.376261 5.128544 4.793538 26 C 9.120739 9.105977 2.508359 10.482702 10.472965 27 C 8.091310 7.513279 2.483405 9.388928 8.886506 28 C 10.315657 10.099419 3.779041 11.669335 11.478149 29 C 9.414272 8.684325 3.762843 10.693716 10.045167 30 C 10.446906 9.911031 4.266838 11.764981 11.284587 31 C 11.800695 11.136588 5.705033 13.103476 12.499013 32 H 2.764790 3.838773 4.315548 3.982450 4.802751 33 H 4.122620 4.471435 3.646391 5.449180 5.723257 34 H 2.942625 4.212123 4.664337 4.231382 5.212360 35 H 4.562684 3.779966 4.065107 5.580954 4.942162 36 H 3.396570 2.952240 5.333822 4.171887 3.800952 37 H 4.583018 4.585396 4.292713 5.540187 5.537589 38 H 3.965331 2.860465 4.912201 5.016832 4.174283 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330051 4.696268 7.080705 3.993435 5.207701 43 H 7.560504 8.280085 2.212982 8.906816 9.541346 44 H 5.404988 4.680720 8.118812 5.875272 5.197049 45 H 9.245220 9.498283 2.735606 10.610026 10.839687 46 H 7.320714 6.546653 2.670843 8.573788 7.909268 47 H 11.252722 11.133496 4.656008 12.615137 12.510773 48 H 9.752991 8.767697 4.633069 10.977096 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758931 8.821419 0.000000 24 C 7.918230 2.537394 9.766434 0.000000 25 C 2.090236 7.695718 5.221090 8.150194 0.000000 26 C 9.003328 3.025035 11.070237 1.401045 9.316708 27 C 8.078621 3.766077 9.710875 1.400616 7.961557 28 C 10.076476 4.406671 12.172457 2.421670 10.187063 29 C 9.257078 4.947786 10.945541 2.421382 8.959851 30 C 10.190563 5.204647 12.115775 2.791944 10.024421 31 C 11.451347 6.618715 13.392892 4.230155 11.141257 32 H 4.771635 4.231917 4.832358 5.696926 5.925470 33 H 3.247465 3.810828 6.103121 4.673977 3.887820 34 H 2.644020 4.430031 5.190938 5.953014 4.134143 35 H 6.319813 4.864809 5.706903 4.855060 6.508475 36 H 5.987918 5.799205 4.310921 6.371329 6.459720 37 H 6.876791 4.681367 5.933981 5.332524 7.535317 38 H 3.771934 5.618758 5.064295 5.613403 3.253629 39 H 4.686728 7.215974 3.373129 7.353765 4.248606 40 H 4.576597 8.516312 2.162656 9.981159 5.824602 41 H 5.648943 9.387089 2.140922 9.782583 5.311061 42 H 1.081176 6.848202 4.882646 8.255979 3.151150 43 H 7.545284 1.079838 9.791167 2.941995 8.480728 44 H 3.134362 8.546864 5.754857 8.764143 1.080414 45 H 9.151723 2.730047 11.315508 2.161486 9.687294 46 H 7.431244 4.028053 8.798807 2.145880 7.197898 47 H 10.952605 5.071799 13.167733 3.406368 11.125317 48 H 9.584138 5.889883 11.097358 3.406282 9.060941 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806704 6.148986 8.075959 7.527903 8.390402 33 H 5.777819 4.945399 6.873898 6.188608 7.049731 34 H 6.985782 6.416522 8.216156 7.736880 8.546346 35 H 6.174899 4.652175 7.114096 5.834913 6.967780 36 H 7.647712 6.341374 8.703466 7.575795 8.671484 37 H 6.463152 5.534422 7.556048 6.774775 7.691208 38 H 6.953296 5.251507 7.813080 6.339536 7.545550 39 H 8.744631 6.942998 9.630138 8.022094 9.308763 40 H 11.152239 10.223580 12.387281 11.555194 12.571282 41 H 11.163647 9.422910 12.095391 10.502766 11.794632 42 H 9.271259 8.578452 10.424436 9.811927 10.669321 43 H 2.918953 4.303492 4.249724 5.302163 5.278860 44 H 9.937146 8.431427 10.706447 9.320327 10.423657 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374540 3.334602 0.000000 34 H 9.924505 2.566975 1.782948 0.000000 35 H 8.216354 3.061723 4.256663 4.694777 0.000000 36 H 9.955442 2.505354 4.743359 4.526530 1.777876 37 H 9.003805 2.489528 4.906079 4.832810 1.774883 38 H 8.724920 4.038434 2.560076 3.504352 3.444075 39 H 10.465608 4.291174 4.512845 4.671386 3.443193 40 H 13.936265 4.519378 6.127594 4.697641 6.468638 41 H 12.945119 5.776037 6.578452 6.220294 5.492449 42 H 11.977029 4.679776 3.639205 2.536351 6.705821 43 H 6.621328 5.168723 4.626636 5.191918 5.927366 44 H 11.452017 6.865451 4.777051 5.185850 7.122934 45 H 4.587883 6.828344 5.987999 6.993134 6.630816 46 H 4.602633 5.585723 4.437739 5.914316 3.810934 47 H 2.673017 8.952840 7.771409 9.058204 8.129112 48 H 2.673021 8.063400 6.671927 8.275781 6.063558 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797243 0.000000 39 H 3.077622 4.621773 2.399861 0.000000 40 H 4.995300 6.212456 5.991675 4.955479 0.000000 41 H 4.453616 6.224430 4.735079 2.503623 4.296627 42 H 6.210638 6.993524 4.582498 5.349877 4.205954 43 H 6.844188 5.659182 6.596724 8.270925 9.355827 44 H 7.145229 8.296222 3.771420 4.611073 6.599758 45 H 7.949055 6.662859 7.476474 9.249029 11.191682 46 H 5.522633 4.943085 4.327251 5.919789 9.460118 47 H 9.684766 8.462150 8.848596 10.690273 13.295990 48 H 7.829869 7.198145 6.429667 8.000168 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429067 7.498162 0.000000 44 H 5.515655 4.167306 9.335143 0.000000 45 H 11.601648 9.297546 2.271405 10.387027 0.000000 46 H 8.400221 7.998546 4.771083 7.636484 4.294261 47 H 13.148880 11.253791 4.707466 11.655021 2.462723 48 H 10.447387 10.229935 6.321829 9.306515 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466775582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1345 233. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000423 -0.000003148 -0.000001968 2 9 0.000000261 -0.000002405 -0.000000580 3 9 -0.000000036 0.000001244 -0.000000298 4 8 -0.000000224 0.000001371 0.000000561 5 7 -0.000000054 -0.000001284 0.000002934 6 7 -0.000000279 -0.000000305 -0.000001381 7 7 -0.000000143 0.000000374 0.000003387 8 7 -0.000000004 -0.000001435 0.000004772 9 7 -0.000000287 0.000002746 0.000000119 10 6 0.000000141 -0.000000040 0.000000015 11 6 0.000000264 -0.000000430 -0.000001577 12 6 0.000000078 -0.000001531 0.000001236 13 6 0.000000012 0.000000376 0.000000088 14 6 0.000000092 0.000001050 -0.000002813 15 6 0.000000262 -0.000001011 -0.000001658 16 6 0.000000055 -0.000000905 -0.000000236 17 6 -0.000000299 0.000001931 0.000000019 18 6 0.000000294 -0.000001135 -0.000001266 19 6 0.000000012 -0.000000620 -0.000000590 20 6 -0.000000260 0.000002222 0.000000133 21 6 -0.000000319 -0.000001711 0.000003451 22 6 0.000000294 -0.000002750 -0.000001349 23 6 -0.000000063 0.000000944 -0.000000142 24 6 0.000000226 -0.000000279 -0.000000989 25 6 -0.000000433 0.000000152 0.000004935 26 6 0.000000295 -0.000001099 -0.000001217 27 6 -0.000000091 0.000001349 -0.000000623 28 6 0.000000039 -0.000000255 -0.000001109 29 6 0.000000025 0.000002060 -0.000000138 30 6 0.000000029 0.000001316 -0.000000495 31 6 -0.000000403 0.000001992 -0.000000034 32 1 0.000000253 -0.000001427 -0.000002131 33 1 0.000000033 -0.000001355 0.000001533 34 1 0.000000147 -0.000002579 0.000000840 35 1 -0.000000039 0.000001984 -0.000002382 36 1 0.000000038 0.000001482 -0.000002895 37 1 0.000000189 0.000000694 -0.000004054 38 1 -0.000000232 0.000001573 0.000001755 39 1 -0.000000249 0.000002888 0.000000443 40 1 0.000000233 -0.000001615 -0.000000695 41 1 -0.000000318 0.000003442 0.000000313 42 1 0.000000132 -0.000003131 0.000002914 43 1 0.000000482 -0.000003667 -0.000001634 44 1 -0.000000442 0.000001003 0.000005771 45 1 0.000000297 -0.000002323 -0.000001710 46 1 -0.000000216 0.000001882 -0.000000340 47 1 0.000000135 -0.000000925 -0.000001149 48 1 -0.000000351 0.000003290 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000074 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= -4.82D-11 DEPred=-4.06D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-9.94683608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49943 0.50057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A36 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0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 -0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 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0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.235389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560153 2.611998 2 9 0 -3.552215 -0.911045 1.745656 3 9 0 -6.943072 -0.983035 -1.477818 4 8 0 -0.785009 0.298142 -1.230224 5 7 0 -2.192988 2.003640 0.779031 6 7 0 1.566531 -1.041453 0.239805 7 7 0 -1.985876 2.739950 -0.332019 8 7 0 -3.815944 3.469112 0.763797 9 7 0 8.688777 0.796574 -1.724866 10 6 0 -1.505401 -0.183541 -0.122289 11 6 0 -0.868996 -1.543429 0.285280 12 6 0 -1.379017 0.831668 1.039063 13 6 0 -2.976901 -0.398782 -0.489389 14 6 0 -0.780942 -2.493029 -0.912067 15 6 0 0.495679 -1.356665 0.897386 16 6 0 -3.934029 -0.757217 0.457703 17 6 0 -3.423578 -0.245643 -1.802506 18 6 0 2.664846 -0.936504 1.069392 19 6 0 -5.270649 -0.959327 0.161953 20 6 0 -4.756597 -0.439902 -2.153067 21 6 0 -3.293479 2.441128 1.410280 22 6 0 2.410086 -1.179618 2.391552 23 6 0 -5.655595 -0.793373 -1.159929 24 6 0 3.969122 -0.574431 0.483274 25 6 0 -2.982711 3.607696 -0.296069 26 6 0 5.153923 -0.668003 1.225175 27 6 0 4.027203 -0.127122 -0.842723 28 6 0 6.370070 -0.314262 0.662843 29 6 0 5.239219 0.227598 -1.415856 30 6 0 6.414216 0.135997 -0.662046 31 6 0 7.674196 0.501948 -1.251096 32 1 0 -1.523722 -1.975479 1.049582 33 1 0 -0.333124 1.138587 1.117552 34 1 0 -1.706396 0.406844 1.987943 35 1 0 -0.117200 -2.072656 -1.668211 36 1 0 -1.769028 -2.648654 -1.351139 37 1 0 -0.384582 -3.459312 -0.593083 38 1 0 -1.019291 1.235618 -1.346949 39 1 0 -2.698132 0.024362 -2.560901 40 1 0 -5.980150 -1.232967 0.932558 41 1 0 -5.100868 -0.322002 -3.173293 42 1 0 -3.660544 1.989027 2.321219 43 1 0 3.088547 -1.148538 3.231061 44 1 0 -3.105053 4.364422 -1.057443 45 1 0 5.132273 -1.031681 2.246800 46 1 0 3.108912 -0.060027 -1.414153 47 1 0 7.285541 -0.389748 1.238653 48 1 0 5.282096 0.576102 -2.441641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536148 4.239744 6.294796 0.000000 5 N 4.972938 3.358162 6.047884 2.988015 0.000000 6 N 2.561387 5.337243 8.681416 3.079812 4.867992 7 N 5.886517 4.483293 6.304543 2.865533 1.348881 8 N 7.040629 4.496596 5.884333 4.818479 2.186739 9 N 9.346854 12.837537 15.734762 9.499775 11.231176 10 C 3.803257 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349563 2.386460 3.818173 12 C 3.568449 2.873868 6.370757 2.405652 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152845 6.369615 2.809249 5.007367 15 C 1.745486 4.159758 7.817685 2.984170 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279758 17 C 6.216643 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253785 9.939946 4.325978 5.685710 19 C 6.529120 2.337405 2.342309 4.862135 4.316476 20 C 7.368812 4.107621 2.351941 4.143653 4.597846 21 C 5.815139 3.378829 5.778021 4.225763 1.341996 22 C 1.715946 6.003195 10.123845 5.050710 5.824229 23 C 7.474332 3.588939 1.339634 4.991889 4.855152 24 C 3.982024 7.633965 11.094539 5.128276 6.686218 25 C 7.007673 4.991192 6.177038 4.081138 2.086264 26 C 4.701166 8.725068 12.399302 6.498717 7.830314 27 C 4.971843 8.047473 11.021926 4.846482 6.772075 28 C 6.076209 9.999018 13.500719 7.426567 8.871985 29 C 6.289651 9.411746 12.242453 6.027500 7.950443 30 C 6.757454 10.306458 13.428881 7.223431 8.924615 31 C 8.191468 11.705100 14.694254 8.461685 10.185176 32 H 2.791066 2.394227 6.061522 3.303417 4.044070 33 H 3.269995 3.867565 7.411386 2.534285 2.078944 34 H 3.209289 2.280918 6.431644 3.349234 2.061067 35 H 4.397432 4.980277 6.914914 2.501697 5.187879 36 H 4.821213 3.973560 5.437008 3.109103 5.134316 37 H 3.894859 4.690124 7.066009 3.832069 5.915816 38 H 5.159954 4.537408 6.326984 0.973331 2.547001 39 H 6.416323 4.488973 4.495267 2.346423 3.915081 40 H 6.945649 2.580627 2.607604 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430031 42 H 5.669826 2.958619 5.834452 4.872427 2.128915 43 H 2.452484 6.809005 11.083063 6.082793 6.621426 44 H 7.964799 5.990649 6.595635 4.684772 3.126946 45 H 4.427669 8.699772 12.636815 6.990876 8.063930 46 H 4.900805 7.421539 10.094472 3.914682 6.097452 47 H 6.778661 10.862125 14.497745 8.467722 9.786831 48 H 7.115447 9.888888 12.361820 6.193105 8.263623 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613452 10.939148 13.027047 0.000000 10 C 3.209968 2.970125 4.411987 10.365817 0.000000 11 C 2.487135 4.469431 5.834299 10.043272 1.555769 12 C 3.581013 2.426867 3.601457 10.440355 1.547696 13 C 4.646238 3.295229 4.151514 11.791663 1.531797 14 C 2.990738 5.401147 6.896875 10.057719 2.546041 15 C 1.295568 4.944877 6.472717 8.867891 2.533827 16 C 5.512208 4.080335 4.239043 12.903996 2.561977 17 C 5.450279 3.625339 4.532026 12.157360 2.550763 18 C 1.380407 6.091755 7.842415 6.862885 4.402047 19 C 6.838117 4.971759 4.699942 14.195382 3.854832 20 C 6.787463 4.593970 4.967223 13.508897 3.841881 21 C 6.092461 2.198801 1.321991 12.494325 3.526312 22 C 2.315317 6.488863 7.938748 7.763517 4.758425 23 C 7.360701 5.161070 5.025317 14.443272 4.321192 24 C 2.459639 6.863805 8.777025 5.388013 5.521766 25 C 6.526665 1.322102 1.355286 12.089975 4.072606 26 C 3.738957 8.063233 9.888736 4.831451 6.811532 27 C 2.839502 6.681171 8.776603 4.833391 5.579598 28 C 4.876654 8.952084 10.866416 3.508777 7.915590 29 C 4.223782 7.725841 9.861758 3.509797 6.879844 30 C 5.069494 8.800627 10.853518 2.596070 7.944418 31 C 6.473673 9.958431 12.036909 1.157859 9.274110 32 H 3.328334 4.935349 5.914349 10.939697 2.141181 33 H 3.021871 2.719781 4.205535 9.465252 2.158579 34 H 3.983165 3.302077 3.914870 11.045200 2.200462 35 H 2.745698 5.332779 7.092712 9.261800 2.808155 36 H 4.029907 5.488413 6.788952 11.017030 2.767011 37 H 3.216612 6.408053 7.849741 10.085601 3.494075 38 H 3.793326 2.056060 4.155119 9.725336 1.936520 39 H 5.212223 3.584639 4.916241 11.443643 2.722620 40 H 7.580831 5.773859 5.178978 15.045211 4.715652 41 H 7.524697 5.210715 5.614646 13.910552 4.717539 42 H 6.390494 3.226154 2.154151 13.049846 3.916047 43 H 3.357917 7.318855 8.664991 7.727047 5.768928 44 H 7.261546 2.101835 2.150317 12.339750 4.910944 45 H 4.091777 8.458343 10.125563 5.636077 7.098637 46 H 2.465302 5.913354 8.071674 5.653778 4.793335 47 H 5.842045 9.910661 11.762621 3.486958 8.898053 48 H 4.859224 7.871224 10.070684 3.488245 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851140 4.491656 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413635 5.877776 4.268771 2.216169 19 C 4.441952 4.372847 2.449437 4.864487 5.826601 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797962 2.528503 3.431333 6.004335 5.389250 22 C 3.914220 4.497977 6.158665 4.777197 2.434920 23 C 5.055962 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557751 7.015993 5.309529 3.584436 25 C 5.598200 3.472858 4.011143 6.515066 6.178059 26 C 6.158354 6.705442 8.313994 6.566669 4.720269 27 C 5.220256 5.804103 7.018270 5.359159 4.124490 28 C 7.352379 7.842387 9.418102 7.639656 5.970769 29 C 6.583364 7.084671 8.291882 6.625552 5.510185 30 C 7.534127 8.007010 9.407915 7.664502 6.299917 31 C 8.917967 9.344207 10.716220 8.976312 7.720202 32 H 1.095212 2.810894 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638498 34 H 2.721004 1.089966 2.898342 4.204258 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240025 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446555 2.690522 3.761481 3.748613 39 H 3.728868 3.918106 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658813 6.477106 41 H 5.600210 5.738212 3.423518 5.337440 6.997306 42 H 4.941258 2.861603 3.750802 6.231779 5.522241 43 H 4.949313 5.355856 7.154965 5.826329 3.494613 44 H 6.457984 4.455883 4.798669 7.242049 7.036865 45 H 6.334404 6.879505 8.581724 6.861493 4.839891 46 H 4.572997 5.191810 6.164987 4.615469 3.722025 47 H 8.290740 8.752500 10.406917 8.609154 6.866849 48 H 7.054392 7.520042 8.542407 6.965600 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398104 4.190186 6.857568 4.126816 4.810247 22 C 6.645750 7.245279 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744992 1.475048 9.253365 9.116279 25 C 4.530523 4.160761 7.376255 5.128561 4.793553 26 C 9.120737 9.105974 2.508359 10.482701 10.472963 27 C 8.091313 7.513280 2.483405 9.388929 8.886505 28 C 10.315656 10.099416 3.779041 11.669333 11.478147 29 C 9.414274 8.684325 3.762843 10.693718 10.045166 30 C 10.446906 9.911029 4.266839 11.764981 11.284585 31 C 11.800694 11.136586 5.705033 13.103475 12.499010 32 H 2.764791 3.838775 4.315548 3.982451 4.802753 33 H 4.122620 4.471436 3.646388 5.449181 5.723258 34 H 2.942622 4.212121 4.664340 4.231379 5.212357 35 H 4.562683 3.779967 4.065107 5.580953 4.942163 36 H 3.396568 2.952242 5.333822 4.171885 3.800953 37 H 4.583017 4.585398 4.292715 5.540186 5.537590 38 H 3.965332 2.860465 4.912197 5.016833 4.174284 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330066 4.696276 7.080703 3.993452 5.207711 43 H 7.560504 8.280084 2.212982 8.906816 9.541345 44 H 5.405003 4.680735 8.118804 5.875291 5.197068 45 H 9.245217 9.498280 2.735607 10.610024 10.839685 46 H 7.320720 6.546656 2.670844 8.573792 7.909268 47 H 11.252718 11.133492 4.656008 12.615134 12.510770 48 H 9.752994 8.767697 4.633069 10.977098 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758945 8.821419 0.000000 24 C 7.918226 2.537394 9.766434 0.000000 25 C 2.090236 7.695709 5.221108 8.150186 0.000000 26 C 9.003309 3.025034 11.070236 1.401045 9.316684 27 C 8.078633 3.766079 9.710875 1.400617 7.961569 28 C 10.076459 4.406671 12.172456 2.421670 10.187040 29 C 9.257089 4.947788 10.945540 2.421382 8.959861 30 C 10.190560 5.204648 12.115773 2.791944 10.024413 31 C 11.451343 6.618716 13.392890 4.230155 11.141248 32 H 4.771641 4.231917 4.832359 5.696926 5.925476 33 H 3.247462 3.810820 6.103122 4.673976 3.887819 34 H 2.644019 4.430032 5.190934 5.953018 4.134143 35 H 6.319818 4.864810 5.706903 4.855059 6.508481 36 H 5.987926 5.799206 4.310921 6.371328 6.459730 37 H 6.876797 4.681370 5.933981 5.332525 7.535323 38 H 3.771935 5.618753 5.064296 5.613400 3.253632 39 H 4.686734 7.215972 3.373129 7.353763 4.248615 40 H 4.576614 8.516313 2.162656 9.981159 5.824619 41 H 5.648953 9.387089 2.140922 9.782582 5.311076 42 H 1.081176 6.848197 4.882660 8.255977 3.151150 43 H 7.545276 1.079838 9.791167 2.941996 8.480717 44 H 3.134362 8.546854 5.754878 8.764133 1.080414 45 H 9.151692 2.730044 11.315507 2.161486 9.687258 46 H 7.431273 4.028056 8.798808 2.145880 7.197928 47 H 10.952579 5.071798 13.167730 3.406368 11.125283 48 H 9.584159 5.889886 11.097357 3.406282 9.060964 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806707 6.148984 8.075961 7.527901 8.390402 33 H 5.777805 4.945416 6.873888 6.188623 7.049734 34 H 6.985777 6.416536 8.216153 7.736894 8.546352 35 H 6.174907 4.652162 7.114102 5.834902 6.967777 36 H 7.647720 6.341364 8.703472 7.575786 8.671482 37 H 6.463166 5.534407 7.556058 6.774762 7.691207 38 H 6.953285 5.251515 7.813069 6.339543 7.545547 39 H 8.744628 6.942998 9.630134 8.022093 9.308760 40 H 11.152238 10.223582 12.387280 11.555195 12.571282 41 H 11.163645 9.422909 12.095388 10.502763 11.794629 42 H 9.271243 8.578465 10.424422 9.811938 10.669319 43 H 2.918951 4.303496 4.249724 5.302167 5.278862 44 H 9.937119 8.431438 10.706420 9.320335 10.423646 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374543 3.334599 0.000000 34 H 9.924511 2.566974 1.782948 0.000000 35 H 8.216352 3.061723 4.256664 4.694777 0.000000 36 H 9.955439 2.505354 4.743358 4.526528 1.777876 37 H 9.003803 2.489528 4.906078 4.832810 1.774883 38 H 8.724917 4.038434 2.560079 3.504352 3.444075 39 H 10.465604 4.291176 4.512846 4.671383 3.443195 40 H 13.936264 4.519378 6.127594 4.697638 6.468637 41 H 12.945115 5.776040 6.578454 6.220290 5.492450 42 H 11.977027 4.679784 3.639202 2.536350 6.705827 43 H 6.621330 5.168723 4.626628 5.191919 5.927367 44 H 11.452005 6.865458 4.777050 5.185850 7.122941 45 H 4.587882 6.828349 5.987974 6.993122 6.630831 46 H 4.602632 5.585718 4.437772 5.914340 3.810909 47 H 2.673018 8.952843 7.771391 9.058196 8.129122 48 H 2.673021 8.063396 6.671951 8.275801 6.063540 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797243 0.000000 39 H 3.077625 4.621775 2.399860 0.000000 40 H 4.995297 6.212453 5.991676 4.955479 0.000000 41 H 4.453618 6.224432 4.735079 2.503623 4.296627 42 H 6.210646 6.993532 4.582499 5.349882 4.205972 43 H 6.844189 5.659185 6.596719 8.270923 9.355828 44 H 7.145240 8.296229 3.771423 4.611084 6.599777 45 H 7.949070 6.662884 7.476458 9.249025 11.191680 46 H 5.522613 4.943056 4.327271 5.919790 9.460122 47 H 9.684776 8.462167 8.848581 10.690268 13.295987 48 H 7.829852 7.198123 6.429681 8.000168 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132296 0.000000 43 H 10.429066 7.498156 0.000000 44 H 5.515674 4.167306 9.335131 0.000000 45 H 11.601648 9.297518 2.271397 10.386987 0.000000 46 H 8.400219 7.998573 4.771088 7.636515 4.294261 47 H 13.148877 11.253768 4.707464 11.654984 2.462722 48 H 10.447384 10.229956 6.321834 9.306537 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461454433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1345. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000466 -0.000003132 -0.000001761 2 9 0.000000284 -0.000002386 -0.000000584 3 9 -0.000000126 0.000001228 -0.000000304 4 8 -0.000000288 0.000001521 0.000000593 5 7 -0.000000004 -0.000001157 0.000002770 6 7 0.000000293 -0.000000242 -0.000001353 7 7 -0.000000198 0.000000208 0.000003789 8 7 -0.000000272 -0.000001252 0.000004824 9 7 -0.000000251 0.000002741 0.000000092 10 6 -0.000000130 0.000000012 0.000000082 11 6 0.000000106 -0.000000471 -0.000001731 12 6 -0.000000103 -0.000001371 0.000001223 13 6 -0.000000017 0.000000352 -0.000000016 14 6 0.000000057 0.000001082 -0.000002812 15 6 0.000000130 -0.000001054 -0.000001561 16 6 0.000000209 -0.000000865 -0.000000464 17 6 -0.000000126 0.000001892 0.000000321 18 6 0.000000170 -0.000001168 -0.000001248 19 6 0.000000109 -0.000000630 -0.000000406 20 6 -0.000000152 0.000002243 0.000000102 21 6 0.000000009 -0.000002008 0.000003424 22 6 0.000000333 -0.000002655 -0.000001705 23 6 -0.000000098 0.000000962 -0.000000235 24 6 0.000000026 -0.000000306 -0.000001028 25 6 -0.000000237 0.000000048 0.000004698 26 6 0.000000177 -0.000001168 -0.000001271 27 6 -0.000000087 0.000001368 -0.000000437 28 6 0.000000168 -0.000000280 -0.000001112 29 6 -0.000000161 0.000002105 -0.000000187 30 6 -0.000000096 0.000001264 -0.000000389 31 6 -0.000000213 0.000002059 -0.000000094 32 1 0.000000253 -0.000001447 -0.000002112 33 1 0.000000017 -0.000001379 0.000001496 34 1 0.000000202 -0.000002557 0.000000831 35 1 -0.000000029 0.000001990 -0.000002392 36 1 0.000000044 0.000001476 -0.000002896 37 1 0.000000211 0.000000653 -0.000004031 38 1 -0.000000176 0.000001521 0.000001718 39 1 -0.000000341 0.000002860 0.000000440 40 1 0.000000177 -0.000001616 -0.000000717 41 1 -0.000000346 0.000003438 0.000000298 42 1 0.000000114 -0.000003122 0.000002957 43 1 0.000000435 -0.000003691 -0.000001639 44 1 -0.000000481 0.000001025 0.000005747 45 1 0.000000304 -0.000002397 -0.000001685 46 1 -0.000000176 0.000001936 -0.000000298 47 1 0.000000141 -0.000000983 -0.000001179 48 1 -0.000000328 0.000003354 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005747 RMS 0.000001583 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 0.000000047 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 3.05D-11 DEPred=-2.24D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.28336771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60046 0.39954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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 0.000006 0.000004 NO Predicted change in Energy=-6.196799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560147 2.611999 2 9 0 -3.552212 -0.911043 1.745657 3 9 0 -6.943071 -0.983035 -1.477816 4 8 0 -0.785009 0.298146 -1.230224 5 7 0 -2.192990 2.003641 0.779031 6 7 0 1.566533 -1.041453 0.239805 7 7 0 -1.985880 2.739950 -0.332019 8 7 0 -3.815956 3.469102 0.763790 9 7 0 8.688780 0.796568 -1.724866 10 6 0 -1.505401 -0.183539 -0.122288 11 6 0 -0.868995 -1.543426 0.285280 12 6 0 -1.379016 0.831671 1.039063 13 6 0 -2.976900 -0.398780 -0.489388 14 6 0 -0.780941 -2.493026 -0.912067 15 6 0 0.495680 -1.356662 0.897386 16 6 0 -3.934028 -0.757215 0.457704 17 6 0 -3.423578 -0.245642 -1.802505 18 6 0 2.664847 -0.936503 1.069393 19 6 0 -5.270648 -0.959326 0.161955 20 6 0 -4.756597 -0.439901 -2.153065 21 6 0 -3.293486 2.441122 1.410277 22 6 0 2.410087 -1.179613 2.391553 23 6 0 -5.655595 -0.793372 -1.159927 24 6 0 3.969123 -0.574432 0.483274 25 6 0 -2.982720 3.607689 -0.296074 26 6 0 5.153926 -0.668012 1.225173 27 6 0 4.027204 -0.127115 -0.842720 28 6 0 6.370073 -0.314273 0.662841 29 6 0 5.239220 0.227603 -1.415853 30 6 0 6.414218 0.135994 -0.662045 31 6 0 7.674199 0.501943 -1.251095 32 1 0 -1.523721 -1.975477 1.049582 33 1 0 -0.333124 1.138592 1.117549 34 1 0 -1.706392 0.406847 1.987944 35 1 0 -0.117200 -2.072653 -1.668212 36 1 0 -1.769027 -2.648652 -1.351138 37 1 0 -0.384579 -3.459309 -0.593084 38 1 0 -1.019292 1.235621 -1.346948 39 1 0 -2.698133 0.024363 -2.560901 40 1 0 -5.980149 -1.232966 0.932560 41 1 0 -5.100868 -0.322002 -3.173291 42 1 0 -3.660550 1.989020 2.321216 43 1 0 3.088547 -1.148531 3.231062 44 1 0 -3.105065 4.364413 -1.057450 45 1 0 5.132276 -1.031697 2.246795 46 1 0 3.108912 -0.060013 -1.414148 47 1 0 7.285545 -0.389766 1.238648 48 1 0 5.282097 0.576114 -2.441636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536148 4.239743 6.294796 0.000000 5 N 4.972936 3.358159 6.047881 2.988015 0.000000 6 N 2.561387 5.337242 8.681417 3.079815 4.867995 7 N 5.886515 4.483289 6.304539 2.865531 1.348881 8 N 7.040627 4.496586 5.884316 4.818474 2.186739 9 N 9.346854 12.837537 15.734764 9.499778 11.231182 10 C 3.803257 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818172 12 C 3.568447 2.873866 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954432 4.152845 6.369615 2.809249 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279755 17 C 6.216643 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253784 9.939946 4.325980 5.685713 19 C 6.529118 2.337405 2.342309 4.862135 4.316473 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815137 3.378821 5.778010 4.225760 1.341996 22 C 1.715946 6.003193 10.123844 5.050710 5.824229 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982024 7.633964 11.094540 5.128278 6.686222 25 C 7.007672 4.991184 6.177025 4.081133 2.086264 26 C 4.701166 8.725068 12.399303 6.498721 7.830322 27 C 4.971842 8.047471 11.021927 4.846483 6.772076 28 C 6.076209 9.999018 13.500720 7.426570 8.871993 29 C 6.289651 9.411745 12.242455 6.027501 7.950445 30 C 6.757454 10.306457 13.428882 7.223434 8.924620 31 C 8.191467 11.705100 14.694256 8.461688 10.185182 32 H 2.791067 2.394226 6.061521 3.303417 4.044069 33 H 3.269996 3.867564 7.411385 2.534283 2.078943 34 H 3.209285 2.280918 6.431646 3.349234 2.061067 35 H 4.397434 4.980276 6.914913 2.501697 5.187878 36 H 4.821214 3.973560 5.437009 3.109104 5.134316 37 H 3.894860 4.690125 7.066010 3.832070 5.915815 38 H 5.159953 4.537407 6.326984 0.973331 2.547000 39 H 6.416323 4.488973 4.495267 2.346423 3.915081 40 H 6.945647 2.580627 2.607603 5.831931 4.984152 41 H 8.321793 5.190506 2.589462 4.773545 5.430030 42 H 5.669824 2.958609 5.834441 4.872424 2.128915 43 H 2.452484 6.809002 11.083062 6.082793 6.621425 44 H 7.964798 5.990641 6.595620 4.684768 3.126946 45 H 4.427669 8.699772 12.636815 6.990880 8.063940 46 H 4.900804 7.421537 10.094473 3.914681 6.097448 47 H 6.778661 10.862125 14.497746 8.467726 9.786841 48 H 7.115447 9.888887 12.361822 6.193106 8.263623 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613452 10.939155 13.027059 0.000000 10 C 3.209970 2.970123 4.411982 10.365818 0.000000 11 C 2.487135 4.469430 5.834294 10.043272 1.555770 12 C 3.581015 2.426866 3.601457 10.440357 1.547696 13 C 4.646239 3.295226 4.151504 11.791665 1.531796 14 C 2.990737 5.401146 6.896868 10.057718 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512208 4.080332 4.239031 12.903997 2.561977 17 C 5.450280 3.625336 4.532014 12.157362 2.550762 18 C 1.380407 6.091758 7.842420 6.862884 4.402048 19 C 6.838117 4.971755 4.699926 14.195383 3.854831 20 C 6.787464 4.593967 4.967208 13.508900 3.841881 21 C 6.092464 2.198801 1.321991 12.494334 3.526308 22 C 2.315316 6.488863 7.938751 7.763517 4.758425 23 C 7.360701 5.161066 5.025301 14.443274 4.321192 24 C 2.459639 6.863810 8.777033 5.388013 5.521768 25 C 6.526668 1.322102 1.355286 12.089986 4.072602 26 C 3.738956 8.063242 9.888749 4.831451 6.811534 27 C 2.839503 6.681172 8.776605 4.833390 5.579599 28 C 4.876653 8.952093 10.866429 3.508777 7.915593 29 C 4.223782 7.725843 9.861763 3.509797 6.879845 30 C 5.069494 8.800634 10.853528 2.596070 7.944420 31 C 6.473673 9.958439 12.036920 1.157859 9.274112 32 H 3.328334 4.935348 5.914343 10.939697 2.141181 33 H 3.021874 2.719779 4.205537 9.465255 2.158579 34 H 3.983165 3.302077 3.914871 11.045200 2.200462 35 H 2.745699 5.332778 7.092705 9.261799 2.808155 36 H 4.029907 5.488412 6.788944 11.017029 2.767012 37 H 3.216609 6.408052 7.849734 10.085597 3.494075 38 H 3.793328 2.056059 4.155115 9.725340 1.936520 39 H 5.212225 3.584638 4.916231 11.443646 2.722620 40 H 7.580831 5.773855 5.178963 15.045212 4.715652 41 H 7.524698 5.210713 5.614631 13.910555 4.717539 42 H 6.390495 3.226154 2.154151 13.049853 3.916043 43 H 3.357917 7.318855 8.664994 7.727046 5.768927 44 H 7.261549 2.101834 2.150317 12.339763 4.910939 45 H 4.091776 8.458354 10.125578 5.636077 7.098640 46 H 2.465303 5.913350 8.071671 5.653778 4.793334 47 H 5.842044 9.910673 11.762638 3.486958 8.898056 48 H 4.859225 7.871224 10.070685 3.488245 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413637 5.877776 4.268771 2.216170 19 C 4.441952 4.372846 2.449436 4.864487 5.826600 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797958 2.528503 3.431326 6.004331 5.389249 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055962 5.075968 2.789396 5.168415 6.510608 24 C 4.938172 5.557753 7.015993 5.309528 3.584436 25 C 5.598196 3.472857 4.011135 6.515060 6.178058 26 C 6.158353 6.705447 8.313996 6.566666 4.720269 27 C 5.220257 5.804102 7.018270 5.359160 4.124490 28 C 7.352378 7.842392 9.418103 7.639653 5.970769 29 C 6.583364 7.084671 8.291883 6.625554 5.510186 30 C 7.534127 8.007012 9.407917 7.664501 6.299917 31 C 8.917967 9.344210 10.716222 8.976311 7.720202 32 H 1.095213 2.810895 2.639342 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638500 34 H 2.721005 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568126 4.905855 40 H 5.161323 5.044253 3.425975 5.658813 6.477105 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941254 2.861602 3.750795 6.231774 5.522240 43 H 4.949314 5.355855 7.154964 5.826330 3.494613 44 H 6.457980 4.455882 4.798660 7.242042 7.036864 45 H 6.334403 6.879512 8.581726 6.861489 4.839890 46 H 4.572999 5.191806 6.164986 4.615473 3.722026 47 H 8.290739 8.752506 10.406919 8.609150 6.866849 48 H 7.054393 7.520041 8.542407 6.965603 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398095 4.190178 6.857572 4.126805 4.810238 22 C 6.645749 7.245279 1.368252 8.000832 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744993 1.475048 9.253365 9.116281 25 C 4.530514 4.160751 7.376259 5.128550 4.793542 26 C 9.120738 9.105976 2.508359 10.482701 10.472964 27 C 8.091313 7.513281 2.483405 9.388930 8.886506 28 C 10.315656 10.099418 3.779041 11.669334 11.478148 29 C 9.414274 8.684327 3.762843 10.693718 10.045168 30 C 10.446907 9.911031 4.266839 11.764982 11.284587 31 C 11.800695 11.136588 5.705033 13.103476 12.499012 32 H 2.764789 3.838774 4.315549 3.982450 4.802752 33 H 4.122619 4.471435 3.646391 5.449180 5.723257 34 H 2.942624 4.212122 4.664339 4.231380 5.212359 35 H 4.562682 3.779965 4.065108 5.580953 4.942161 36 H 3.396568 2.952242 5.333822 4.171885 3.800953 37 H 4.583018 4.585398 4.292713 5.540187 5.537590 38 H 3.965332 2.860466 4.912199 5.016833 4.174284 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330056 4.696269 7.080706 3.993441 5.207703 43 H 7.560502 8.280083 2.212982 8.906815 9.541344 44 H 5.404993 4.680723 8.118809 5.875278 5.197054 45 H 9.245218 9.498282 2.735607 10.610024 10.839686 46 H 7.320719 6.546656 2.670843 8.573791 7.909270 47 H 11.252720 11.133494 4.656008 12.615135 12.510771 48 H 9.752995 8.767699 4.633069 10.977099 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918232 2.537394 9.766435 0.000000 25 C 2.090236 7.695711 5.221096 8.150193 0.000000 26 C 9.003319 3.025034 11.070237 1.401045 9.316696 27 C 8.078635 3.766078 9.710876 1.400617 7.961572 28 C 10.076469 4.406671 12.172457 2.421670 10.187053 29 C 9.257092 4.947787 10.945542 2.421382 8.959866 30 C 10.190567 5.204648 12.115775 2.791944 10.024423 31 C 11.451351 6.618716 13.392892 4.230154 11.141259 32 H 4.771637 4.231917 4.832358 5.696926 5.925471 33 H 3.247464 3.810822 6.103121 4.673979 3.887819 34 H 2.644020 4.430029 5.190936 5.953017 4.134143 35 H 6.319814 4.864812 5.706902 4.855059 6.508476 36 H 5.987921 5.799207 4.310921 6.371328 6.459723 37 H 6.876793 4.681370 5.933982 5.332522 7.535318 38 H 3.771934 5.618753 5.064296 5.613403 3.253628 39 H 4.686728 7.215973 3.373129 7.353765 4.248607 40 H 4.576603 8.516311 2.162656 9.981159 5.824608 41 H 5.648945 9.387088 2.140922 9.782583 5.311064 42 H 1.081176 6.848198 4.882650 8.255981 3.151150 43 H 7.545278 1.079838 9.791166 2.941996 8.480719 44 H 3.134362 8.546857 5.754863 8.764141 1.080414 45 H 9.151705 2.730046 11.315508 2.161486 9.687273 46 H 7.431269 4.028055 8.798808 2.145880 7.197925 47 H 10.952592 5.071798 13.167731 3.406368 11.125299 48 H 9.584160 5.889885 11.097359 3.406282 9.060966 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806706 6.148985 8.075961 7.527901 8.390402 33 H 5.777812 4.945415 6.873894 6.188622 7.049736 34 H 6.985779 6.416534 8.216155 7.736892 8.546351 35 H 6.174905 4.652165 7.114100 5.834904 6.967777 36 H 7.647717 6.341366 8.703469 7.575788 8.671482 37 H 6.463159 5.534408 7.556052 6.774761 7.691203 38 H 6.953289 5.251515 7.813074 6.339544 7.545551 39 H 8.744630 6.943000 9.630137 8.022095 9.308762 40 H 11.152238 10.223582 12.387281 11.555196 12.571283 41 H 11.163646 9.422911 12.095390 10.502765 11.794631 42 H 9.271252 8.578466 10.424431 9.811941 10.669325 43 H 2.918952 4.303495 4.249724 5.302165 5.278861 44 H 9.937133 8.431441 10.706435 9.320341 10.423658 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374546 3.334601 0.000000 34 H 9.924511 2.566975 1.782948 0.000000 35 H 8.216352 3.061723 4.256663 4.694777 0.000000 36 H 9.955439 2.505353 4.743359 4.526529 1.777876 37 H 9.003799 2.489528 4.906078 4.832811 1.774883 38 H 8.724921 4.038434 2.560076 3.504352 3.444075 39 H 10.465607 4.291175 4.512845 4.671384 3.443193 40 H 13.936265 4.519377 6.127594 4.697639 6.468636 41 H 12.945117 5.776038 6.578452 6.220292 5.492448 42 H 11.977034 4.679779 3.639204 2.536350 6.705822 43 H 6.621329 5.168724 4.626629 5.191915 5.927369 44 H 11.452018 6.865453 4.777050 5.185850 7.122934 45 H 4.587882 6.828348 5.987983 6.993125 6.630827 46 H 4.602632 5.585719 4.437765 5.914334 3.810914 47 H 2.673017 8.952842 7.771399 9.058199 8.129119 48 H 2.673021 8.063397 6.671948 8.275797 6.063544 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077625 4.621775 2.399861 0.000000 40 H 4.995297 6.212455 5.991676 4.955479 0.000000 41 H 4.453618 6.224432 4.735080 2.503623 4.296627 42 H 6.210640 6.993527 4.582497 5.349877 4.205960 43 H 6.844190 5.659186 6.596718 8.270923 9.355826 44 H 7.145232 8.296223 3.771419 4.611073 6.599765 45 H 7.949066 6.662875 7.476463 9.249027 11.191680 46 H 5.522618 4.943060 4.327268 5.919792 9.460121 47 H 9.684773 8.462159 8.848587 10.690271 13.295988 48 H 7.829856 7.198125 6.429681 8.000170 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429065 7.498157 0.000000 44 H 5.515659 4.167306 9.335134 0.000000 45 H 11.601648 9.297530 2.271400 10.387003 0.000000 46 H 8.400221 7.998569 4.771086 7.636511 4.294261 47 H 13.148879 11.253780 4.707465 11.655002 2.462722 48 H 10.447387 10.229956 6.321833 9.306540 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465518818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2577. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3470 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2577. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000003081 -0.000001720 2 9 0.000000198 -0.000002413 -0.000000618 3 9 -0.000000225 0.000001216 -0.000000338 4 8 -0.000000150 0.000001366 0.000000525 5 7 -0.000000086 -0.000001108 0.000002801 6 7 0.000000407 -0.000000085 -0.000001397 7 7 -0.000000425 0.000000045 0.000003780 8 7 -0.000000183 -0.000000996 0.000004814 9 7 -0.000000184 0.000002772 0.000000071 10 6 -0.000000087 -0.000000025 0.000000189 11 6 0.000000033 -0.000000449 -0.000001743 12 6 -0.000000006 -0.000001294 0.000001288 13 6 -0.000000171 0.000000287 -0.000000174 14 6 0.000000065 0.000001033 -0.000002828 15 6 0.000000215 -0.000001165 -0.000001532 16 6 0.000000257 -0.000000825 -0.000000384 17 6 -0.000000107 0.000001901 0.000000343 18 6 0.000000036 -0.000001148 -0.000001313 19 6 0.000000063 -0.000000639 -0.000000422 20 6 -0.000000178 0.000002254 0.000000069 21 6 0.000000189 -0.000002265 0.000003363 22 6 0.000000387 -0.000002765 -0.000001680 23 6 0.000000047 0.000000960 -0.000000157 24 6 -0.000000079 -0.000000266 -0.000001060 25 6 -0.000000281 0.000000228 0.000004703 26 6 0.000000265 -0.000001116 -0.000001205 27 6 -0.000000086 0.000001306 -0.000000525 28 6 0.000000179 -0.000000222 -0.000001179 29 6 -0.000000028 0.000002059 -0.000000101 30 6 0.000000029 0.000001291 -0.000000455 31 6 -0.000000526 0.000001979 0.000000019 32 1 0.000000295 -0.000001428 -0.000002118 33 1 0.000000028 -0.000001418 0.000001562 34 1 0.000000207 -0.000002577 0.000000787 35 1 -0.000000013 0.000001998 -0.000002400 36 1 0.000000071 0.000001506 -0.000002869 37 1 0.000000204 0.000000663 -0.000004033 38 1 -0.000000224 0.000001541 0.000001736 39 1 -0.000000319 0.000002867 0.000000460 40 1 0.000000188 -0.000001623 -0.000000682 41 1 -0.000000346 0.000003438 0.000000287 42 1 0.000000085 -0.000003087 0.000002948 43 1 0.000000422 -0.000003695 -0.000001656 44 1 -0.000000470 0.000001074 0.000005767 45 1 0.000000314 -0.000002357 -0.000001702 46 1 -0.000000139 0.000001903 -0.000000306 47 1 0.000000117 -0.000000953 -0.000001149 48 1 -0.000000361 0.000003312 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001583 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 0.000000077 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= 5.00D-12 DEPred=-6.20D-12 R=-8.07D-01 Trust test=-8.07D-01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.24588842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89204 0.00000 0.00000 0.00001 0.00001 -2.89203 D6 -0.81315 -0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00001 0.00001 1.30980 D8 3.02886 0.00000 0.00000 0.00002 0.00002 3.02888 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02100 D11 1.05513 0.00000 0.00000 0.00001 0.00001 1.05514 D12 3.12546 -0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96439 0.00000 0.00000 0.00003 0.00003 1.96442 D14 -2.24266 0.00000 0.00000 0.00003 0.00003 -2.24262 D15 -0.17232 0.00000 0.00000 0.00003 0.00003 -0.17229 D16 -0.02049 -0.00000 0.00000 0.00000 0.00000 -0.02048 D17 3.12741 0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01883 -0.00000 0.00000 -0.00002 -0.00002 -3.01886 D19 0.12907 -0.00000 0.00000 -0.00003 -0.00003 0.12904 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13458 0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 0.00001 0.00001 -0.91946 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23168 D32 -3.00159 -0.00000 0.00000 0.00001 0.00001 -3.00159 D33 -2.98548 0.00000 0.00000 0.00001 0.00001 -2.98548 D34 -0.83433 0.00000 0.00000 0.00001 0.00001 -0.83433 D35 1.21558 0.00000 0.00000 0.00001 0.00001 1.21559 D36 1.17444 -0.00000 0.00000 0.00001 0.00001 1.17445 D37 -2.95760 0.00000 0.00000 0.00001 0.00001 -2.95759 D38 -0.90768 -0.00000 0.00000 0.00001 0.00001 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00001 -0.00001 1.29183 D40 -0.78864 -0.00000 0.00000 -0.00001 -0.00001 -0.78865 D41 -2.89924 0.00000 0.00000 -0.00001 -0.00001 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00001 -0.00001 -2.94383 D43 1.25889 -0.00000 0.00000 -0.00001 -0.00001 1.25888 D44 -0.85171 -0.00000 0.00000 -0.00001 -0.00001 -0.85172 D45 -0.83170 -0.00000 0.00000 -0.00001 -0.00001 -0.83170 D46 -2.91217 -0.00000 0.00000 -0.00001 -0.00001 -2.91218 D47 1.26041 0.00000 0.00000 -0.00001 -0.00001 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21127 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05886 D58 3.12362 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00001 0.00001 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 -0.00000 0.00000 0.00000 0.00000 1.86226 D64 -1.28021 -0.00000 0.00000 0.00001 0.00001 -1.28021 D65 -2.25864 -0.00000 0.00000 0.00000 0.00000 -2.25864 D66 0.88207 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17269 -0.00000 0.00000 0.00000 0.00000 -0.17269 D68 2.96802 0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00556 D86 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12601 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95437 -0.00000 0.00000 -0.00006 -0.00006 -2.95443 D90 0.18741 -0.00000 0.00000 -0.00006 -0.00006 0.18735 D91 0.19610 -0.00000 0.00000 -0.00006 -0.00006 0.19604 D92 -2.94531 -0.00000 0.00000 -0.00006 -0.00006 -2.94537 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 -0.00000 0.02232 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00001 -0.00001 -3.11945 D105 3.13464 -0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000040 0.000004 NO Predicted change in Energy=-2.809454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751443 -1.560176 2.611986 2 9 0 -3.552213 -0.911056 1.745654 3 9 0 -6.943080 -0.983031 -1.477809 4 8 0 -0.785015 0.298136 -1.230233 5 7 0 -2.192975 2.003635 0.779033 6 7 0 1.566528 -1.041461 0.239798 7 7 0 -1.985862 2.739947 -0.332015 8 7 0 -3.815901 3.469139 0.763827 9 7 0 8.688769 0.796596 -1.724855 10 6 0 -1.505404 -0.183549 -0.122296 11 6 0 -0.868999 -1.543440 0.285265 12 6 0 -1.379013 0.831655 1.039059 13 6 0 -2.976906 -0.398786 -0.489391 14 6 0 -0.780944 -2.493032 -0.912088 15 6 0 0.495675 -1.356680 0.897374 16 6 0 -3.934031 -0.757222 0.457703 17 6 0 -3.423587 -0.245641 -1.802507 18 6 0 2.664840 -0.936511 1.069389 19 6 0 -5.270652 -0.959330 0.161957 20 6 0 -4.756607 -0.439897 -2.153063 21 6 0 -3.293450 2.441141 1.410298 22 6 0 2.410077 -1.179632 2.391547 23 6 0 -5.655603 -0.793370 -1.159924 24 6 0 3.969115 -0.574431 0.483274 25 6 0 -2.982677 3.607714 -0.296048 26 6 0 5.153908 -0.667942 1.225196 27 6 0 4.027206 -0.127177 -0.842741 28 6 0 6.370055 -0.314197 0.662867 29 6 0 5.239221 0.227547 -1.415871 30 6 0 6.414210 0.136007 -0.662041 31 6 0 7.674189 0.501964 -1.251088 32 1 0 -1.523726 -1.975494 1.049564 33 1 0 -0.333118 1.138566 1.117550 34 1 0 -1.706395 0.406829 1.987936 35 1 0 -0.117200 -2.072656 -1.668227 36 1 0 -1.769029 -2.648651 -1.351163 37 1 0 -0.384588 -3.459319 -0.593110 38 1 0 -1.019291 1.235614 -1.346951 39 1 0 -2.698143 0.024366 -2.560903 40 1 0 -5.980151 -1.232972 0.932563 41 1 0 -5.100882 -0.321993 -3.173288 42 1 0 -3.660513 1.989042 2.321239 43 1 0 3.088535 -1.148555 3.231057 44 1 0 -3.105014 4.364447 -1.057416 45 1 0 5.132253 -1.031573 2.246837 46 1 0 3.108922 -0.060128 -1.414188 47 1 0 7.285519 -0.389635 1.238694 48 1 0 5.282105 0.576008 -2.441671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437718 0.000000 3 F 8.732996 4.679089 0.000000 4 O 4.536152 4.239744 6.294796 0.000000 5 N 4.972933 3.358170 6.047893 2.988014 0.000000 6 N 2.561387 5.337238 8.681418 3.079816 4.867982 7 N 5.886513 4.483300 6.304556 2.865531 1.348880 8 N 7.040621 4.496624 5.884386 4.818486 2.186738 9 N 9.346856 12.837529 15.734765 9.499774 11.231151 10 C 3.803257 2.864948 5.660822 1.406593 2.463518 11 C 2.835444 3.119660 6.349563 2.386459 3.818174 12 C 3.568445 2.873868 6.370758 2.405652 1.450408 13 C 4.986778 2.364070 4.129026 2.416388 2.827556 14 C 3.954432 4.152851 6.369621 2.809244 5.007368 15 C 1.745487 4.159754 7.817684 2.984173 4.305177 16 C 5.219132 1.352134 3.584909 3.725481 3.279765 17 C 6.216641 3.612307 3.610541 2.754134 3.638406 18 C 2.535675 6.253777 9.939945 4.325981 5.685695 19 C 6.529111 2.337405 2.342309 4.862135 4.316484 20 C 7.368809 4.107621 2.351941 4.143652 4.597852 21 C 5.815131 3.378853 5.778055 4.225768 1.341995 22 C 1.715946 6.003183 10.123839 5.050712 5.824214 23 C 7.474325 3.588939 1.339634 4.991889 4.855160 24 C 3.982024 7.633956 11.094540 5.128278 6.686199 25 C 7.007667 4.991212 6.177078 4.081143 2.086264 26 C 4.701166 8.725052 12.399301 6.498711 7.830267 27 C 4.971845 8.047474 11.021931 4.846494 6.772087 28 C 6.076209 9.999003 13.500719 7.426560 8.871940 29 C 6.289653 9.411746 12.242459 6.027509 7.950449 30 C 6.757456 10.306450 13.428884 7.223432 8.924593 31 C 8.191469 11.705092 14.694257 8.461685 10.185153 32 H 2.791066 2.394228 6.061518 3.303417 4.044076 33 H 3.269988 3.867562 7.411388 2.534289 2.078943 34 H 3.209286 2.280913 6.431639 3.349234 2.061067 35 H 4.397431 4.980282 6.914925 2.501694 5.187877 36 H 4.821215 3.973569 5.437015 3.109094 5.134319 37 H 3.894862 4.690128 7.066012 3.832067 5.915818 38 H 5.159954 4.537410 6.326989 0.973331 2.546998 39 H 6.416323 4.488973 4.495267 2.346421 3.915082 40 H 6.945638 2.580626 2.607604 5.831931 4.984164 41 H 8.321791 5.190506 2.589462 4.773545 5.430037 42 H 5.669818 2.958648 5.834486 4.872433 2.128915 43 H 2.452484 6.808991 11.083056 6.082796 6.621410 44 H 7.964793 5.990670 6.595681 4.684778 3.126947 45 H 4.427668 8.699750 12.636813 6.990866 8.063864 46 H 4.900808 7.421549 10.094481 3.914707 6.097495 47 H 6.778660 10.862104 14.497743 8.467712 9.786770 48 H 7.115450 9.888893 12.361828 6.193120 8.263648 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042064 2.254248 0.000000 9 N 7.613451 10.939121 13.027003 0.000000 10 C 3.209968 2.970126 4.412000 10.365812 0.000000 11 C 2.487135 4.469431 5.834312 10.043271 1.555770 12 C 3.581005 2.426867 3.601458 10.440339 1.547695 13 C 4.646239 3.295236 4.151544 11.791661 1.531797 14 C 2.990740 5.401146 6.896894 10.057720 2.546041 15 C 1.295568 4.944873 6.472716 8.867891 2.533827 16 C 5.512207 4.080344 4.239080 12.903991 2.561977 17 C 5.450283 3.625346 4.532060 12.157363 2.550762 18 C 1.380407 6.091740 7.842393 6.862885 4.402045 19 C 6.838117 4.971771 4.699988 14.195379 3.854832 20 C 6.787467 4.593980 4.967267 13.508902 3.841881 21 C 6.092452 2.198801 1.321991 12.494290 3.526323 22 C 2.315316 6.488848 7.938724 7.763519 4.758422 23 C 7.360703 5.161082 5.025366 14.443274 4.321192 24 C 2.459639 6.863785 8.776996 5.388013 5.521763 25 C 6.526655 1.322102 1.355286 12.089936 4.072616 26 C 3.738960 8.063184 9.888670 4.831451 6.811521 27 C 2.839497 6.681184 8.776610 4.833390 5.579605 28 C 4.876656 8.952035 10.866348 3.508777 7.915580 29 C 4.223778 7.725848 9.861757 3.509796 6.879848 30 C 5.069493 8.800603 10.853481 2.596069 7.944415 31 C 6.473672 9.958406 12.036868 1.157859 9.274105 32 H 3.328334 4.935353 5.914368 10.939696 2.141182 33 H 3.021858 2.719783 4.205529 9.465234 2.158579 34 H 3.983159 3.302077 3.914870 11.045188 2.200460 35 H 2.745699 5.332777 7.092727 9.261798 2.808156 36 H 4.029908 5.488412 6.788979 11.017029 2.767009 37 H 3.216616 6.408053 7.849759 10.085607 3.494075 38 H 3.793324 2.056057 4.155123 9.725327 1.936520 39 H 5.212229 3.584643 4.916266 11.443649 2.722619 40 H 7.580828 5.773871 5.179025 15.045206 4.715652 41 H 7.524702 5.210725 5.614689 13.910560 4.717539 42 H 6.390486 3.226154 2.154150 13.049811 3.916058 43 H 3.357917 7.318840 8.664962 7.727050 5.768925 44 H 7.261537 2.101835 2.150317 12.339706 4.910954 45 H 4.091785 8.458274 10.125473 5.636076 7.098622 46 H 2.465292 5.913403 8.071719 5.653777 4.793352 47 H 5.842048 9.910595 11.762532 3.486959 8.898039 48 H 4.859218 7.871253 10.070707 3.488244 7.212954 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885020 3.859986 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545277 3.662697 1.395439 3.581505 4.887164 18 C 3.670317 4.413624 5.877774 4.268774 2.216170 19 C 4.441952 4.372847 2.449436 4.864493 5.826599 20 C 4.719825 4.818156 2.436562 4.643413 6.142648 21 C 4.797973 2.528504 3.431356 6.004351 5.389248 22 C 3.914220 4.497966 6.158661 4.777200 2.434920 23 C 5.055962 5.075968 2.789396 5.168421 6.510607 24 C 4.938171 5.557738 7.015991 5.309532 3.584436 25 C 5.598209 3.472859 4.011167 6.515078 6.178057 26 C 6.158359 6.705408 8.313988 6.566690 4.720272 27 C 5.220251 5.804113 7.018276 5.359140 4.124486 28 C 7.352382 7.842356 9.418095 7.639672 5.970771 29 C 6.583359 7.084677 8.291888 6.625537 5.510183 30 C 7.534127 8.006996 9.407915 7.664503 6.299916 31 C 8.917966 9.344193 10.716219 8.976313 7.720202 32 H 1.095213 2.810897 2.639341 2.160474 2.117563 33 H 2.858850 1.092818 3.454754 4.184315 2.638490 34 H 2.721005 1.089966 2.898338 4.204259 3.024632 35 H 2.159029 4.166125 3.517018 1.090422 2.733230 36 H 2.170126 4.240025 2.695090 1.092390 3.442963 37 H 2.162589 4.697373 4.012198 1.092042 2.723507 38 H 3.226431 2.446554 2.690525 3.761478 3.748613 39 H 3.728867 3.918105 2.132586 3.568128 4.905857 40 H 5.161323 5.044254 3.425975 5.658819 6.477102 41 H 5.600210 5.738212 3.423518 5.337443 6.997307 42 H 4.941272 2.861603 3.750825 6.231798 5.522241 43 H 4.949313 5.355845 7.154960 5.826331 3.494613 44 H 6.457994 4.455884 4.798693 7.242061 7.036864 45 H 6.334414 6.879458 8.581714 6.861529 4.839897 46 H 4.572987 5.191845 6.165000 4.615429 3.722019 47 H 8.290745 8.752458 10.406907 8.609179 6.866852 48 H 7.054383 7.520061 8.542416 6.965572 6.147717 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398133 4.190209 6.857548 4.126850 4.810276 22 C 6.645742 7.245278 1.368252 8.000825 8.518336 23 C 2.362590 2.386381 8.615108 1.386758 1.385447 24 C 7.905301 7.744995 1.475048 9.253361 9.116283 25 C 4.530550 4.160789 7.376235 5.128595 4.793588 26 C 9.120727 9.105973 2.508360 10.482693 10.472963 27 C 8.091316 7.513288 2.483405 9.388933 8.886513 28 C 10.315646 10.099415 3.779041 11.669326 11.478148 29 C 9.414277 8.684334 3.762843 10.693721 10.045174 30 C 10.446902 9.911033 4.266839 11.764979 11.284590 31 C 11.800690 11.136589 5.705033 13.103473 12.499015 32 H 2.764789 3.838772 4.315549 3.982448 4.802749 33 H 4.122619 4.471439 3.646370 5.449181 5.723261 34 H 2.942616 4.212116 4.664331 4.231373 5.212352 35 H 4.562691 3.779975 4.065109 5.580963 4.942173 36 H 3.396577 2.952242 5.333825 4.171895 3.800955 37 H 4.583021 4.585399 4.292722 5.540189 5.537591 38 H 3.965335 2.860470 4.912193 5.016837 4.174288 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330097 4.696299 7.080683 3.993488 5.207739 43 H 7.560494 8.280082 2.212983 8.906806 9.541342 44 H 5.405030 4.680766 8.118785 5.875327 5.197108 45 H 9.245203 9.498278 2.735608 10.610014 10.839685 46 H 7.320731 6.546669 2.670844 8.573801 7.909280 47 H 11.252705 11.133489 4.656008 12.615124 12.510769 48 H 9.753001 8.767709 4.633069 10.977105 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.826643 0.000000 23 C 4.758978 8.821413 0.000000 24 C 7.918200 2.537395 9.766434 0.000000 25 C 2.090236 7.695689 5.221145 8.150160 0.000000 26 C 9.003250 3.025031 11.070233 1.401045 9.316622 27 C 8.078641 3.766084 9.710880 1.400617 7.961579 28 C 10.076401 4.406670 12.172453 2.421670 10.186977 29 C 9.257089 4.947792 10.945546 2.421382 8.959864 30 C 10.190529 5.204650 12.115775 2.791945 10.024380 31 C 11.451309 6.618718 13.392892 4.230155 11.141211 32 H 4.771658 4.231917 4.832356 5.696926 5.925489 33 H 3.247455 3.810804 6.103123 4.673957 3.887816 34 H 2.644018 4.430022 5.190929 5.953008 4.134144 35 H 6.319830 4.864811 5.706913 4.855060 6.508490 36 H 5.987947 5.799209 4.310927 6.371330 6.459746 37 H 6.876812 4.681377 5.933984 5.332533 7.535335 38 H 3.771938 5.618749 5.064301 5.613394 3.253635 39 H 4.686750 7.215974 3.373129 7.353768 4.248637 40 H 4.576647 8.516302 2.162657 9.981154 5.824652 41 H 5.648980 9.387088 2.140922 9.782587 5.311111 42 H 1.081176 6.848175 4.882694 8.255952 3.151150 43 H 7.545250 1.079837 9.791160 2.941998 8.480694 44 H 3.134362 8.546834 5.754920 8.764106 1.080414 45 H 9.151612 2.730038 11.315503 2.161487 9.687174 46 H 7.431314 4.028063 8.798817 2.145880 7.197977 47 H 10.952502 5.071795 13.167726 3.406368 11.125200 48 H 9.584181 5.889891 11.097366 3.406282 9.060991 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790056 1.386827 2.427637 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721891 3.723312 2.455628 2.455917 1.438210 32 H 6.806713 6.148978 8.075965 7.527896 8.390402 33 H 5.777761 4.945429 6.873848 6.188630 7.049716 34 H 6.985748 6.416547 8.216126 7.736901 8.546341 35 H 6.174925 4.652140 7.114116 5.834883 6.967777 36 H 7.647738 6.341346 8.703487 7.575769 8.671483 37 H 6.463200 5.534384 7.556088 6.774743 7.691213 38 H 6.953263 5.251529 7.813048 6.339553 7.545540 39 H 8.744630 6.943008 9.630137 8.022103 9.308766 40 H 11.152227 10.223584 12.387270 11.555197 12.571278 41 H 11.163649 9.422918 12.095393 10.502773 11.794637 42 H 9.271187 8.578471 10.424366 9.811938 10.669289 43 H 2.918944 4.303504 4.249721 5.302174 5.278866 44 H 9.937055 8.431449 10.706354 9.320338 10.423610 45 H 1.084642 3.403610 2.134419 3.874566 3.386477 46 H 3.393782 1.083648 3.874751 2.149636 3.395456 47 H 2.149744 3.875289 1.084132 3.408073 2.155985 48 H 3.874243 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374525 3.334598 0.000000 34 H 9.924500 2.566978 1.782948 0.000000 35 H 8.216350 3.061723 4.256657 4.694776 0.000000 36 H 9.955439 2.505355 4.743354 4.526529 1.777876 37 H 9.003809 2.489527 4.906073 4.832812 1.774883 38 H 8.724909 4.038435 2.560082 3.504350 3.444073 39 H 10.465610 4.291173 4.512849 4.671379 3.443202 40 H 13.936260 4.519375 6.127593 4.697632 6.468646 41 H 12.945123 5.776036 6.578457 6.220286 5.492460 42 H 11.976994 4.679804 3.639194 2.536349 6.705841 43 H 6.621334 5.168722 4.626613 5.191909 5.927367 44 H 11.451965 6.865471 4.777048 5.185851 7.122951 45 H 4.587881 6.828361 5.987911 6.993078 6.630863 46 H 4.602631 5.585707 4.437815 5.914370 3.810861 47 H 2.673018 8.952849 7.771338 9.058159 8.129145 48 H 2.673021 8.063388 6.671975 8.275819 6.063508 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797241 0.000000 39 H 3.077620 4.621775 2.399863 0.000000 40 H 4.995308 6.212457 5.991680 4.955479 0.000000 41 H 4.453619 6.224433 4.735084 2.503624 4.296628 42 H 6.210672 6.993551 4.582502 5.349899 4.206009 43 H 6.844192 5.659192 6.596716 8.270924 9.355814 44 H 7.145257 8.296241 3.771428 4.611109 6.599813 45 H 7.949104 6.662941 7.476427 9.249026 11.191666 46 H 5.522575 4.943003 4.327310 5.919806 9.460129 47 H 9.684800 8.462210 8.848552 10.690269 13.295974 48 H 7.829823 7.198086 6.429703 8.000181 11.895220 41 42 43 44 45 41 H 0.000000 42 H 6.132322 0.000000 43 H 10.429064 7.498129 0.000000 44 H 5.515716 4.167306 9.335108 0.000000 45 H 11.601651 9.297440 2.271378 10.386900 0.000000 46 H 8.400231 7.998610 4.771099 7.636566 4.294262 47 H 13.148881 11.253694 4.707456 11.654895 2.462720 48 H 10.447396 10.229975 6.321844 9.306567 4.958718 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486587 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893457 0.0618529 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4455022334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 4.80D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000528 -0.000002887 -0.000001968 2 9 0.000000313 -0.000002411 -0.000000664 3 9 0.000000008 0.000001252 -0.000000251 4 8 -0.000000204 0.000001594 0.000000642 5 7 0.000000121 -0.000000971 0.000002713 6 7 -0.000000057 -0.000000243 -0.000001560 7 7 0.000000127 0.000000521 0.000003672 8 7 -0.000000241 -0.000001122 0.000005058 9 7 -0.000000154 0.000002711 0.000000041 10 6 -0.000000128 0.000000032 0.000000030 11 6 0.000000291 -0.000000661 -0.000001603 12 6 -0.000000072 -0.000001564 0.000001282 13 6 0.000000326 0.000000516 0.000000087 14 6 0.000000091 0.000001160 -0.000002778 15 6 -0.000000019 -0.000001185 -0.000001436 16 6 -0.000000160 -0.000000961 -0.000000266 17 6 -0.000000176 0.000001896 0.000000169 18 6 0.000000282 -0.000001057 -0.000001352 19 6 0.000000227 -0.000000620 -0.000000334 20 6 -0.000000322 0.000002218 0.000000189 21 6 -0.000000491 -0.000002031 0.000003405 22 6 0.000000278 -0.000002831 -0.000001435 23 6 -0.000000152 0.000000958 -0.000000379 24 6 0.000000266 -0.000000240 -0.000001002 25 6 -0.000000396 -0.000000441 0.000004638 26 6 0.000000023 -0.000001229 -0.000001201 27 6 -0.000000157 0.000001280 -0.000000275 28 6 0.000000227 -0.000000395 -0.000000815 29 6 -0.000000361 0.000002215 -0.000000484 30 6 -0.000000184 0.000001182 -0.000000324 31 6 -0.000000012 0.000002208 -0.000000163 32 1 0.000000257 -0.000001388 -0.000002178 33 1 0.000000004 -0.000001379 0.000001431 34 1 0.000000255 -0.000002515 0.000000836 35 1 -0.000000070 0.000001957 -0.000002391 36 1 0.000000030 0.000001465 -0.000002922 37 1 0.000000185 0.000000678 -0.000004010 38 1 -0.000000231 0.000001482 0.000001711 39 1 -0.000000326 0.000002855 0.000000383 40 1 0.000000164 -0.000001596 -0.000000781 41 1 -0.000000318 0.000003434 0.000000312 42 1 0.000000184 -0.000003118 0.000002941 43 1 0.000000449 -0.000003734 -0.000001594 44 1 -0.000000425 0.000000973 0.000005749 45 1 0.000000319 -0.000002359 -0.000001832 46 1 -0.000000198 0.000001973 -0.000000306 47 1 0.000000186 -0.000000981 -0.000001223 48 1 -0.000000288 0.000003363 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005749 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000107 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= 1.41D-11 DEPred=-2.81D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.89725882D-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: 0.32818 0.67182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 0.00000 -0.00000 2.26438 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A59 2.25126 0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 0.00000 -0.00000 0.00000 -0.00000 2.13378 A63 2.11875 0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 -0.00000 0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A80 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00632 D2 -3.13606 -0.00000 -0.00000 0.00000 -0.00000 -3.13606 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 -0.00000 -0.00000 -0.00000 3.12611 D5 -2.89203 -0.00000 -0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 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0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 -0.00000 0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 0.00000 -0.00000 -1.03710 D63 1.86226 0.00000 -0.00000 -0.00000 -0.00000 1.86226 D64 -1.28021 0.00000 -0.00000 -0.00000 -0.00000 -1.28021 D65 -2.25864 0.00000 -0.00000 -0.00000 -0.00000 -2.25864 D66 0.88208 -0.00000 -0.00000 -0.00000 -0.00000 0.88208 D67 -0.17269 0.00000 -0.00000 -0.00000 -0.00000 -0.17269 D68 2.96803 -0.00000 -0.00000 -0.00000 -0.00000 2.96802 D69 0.00817 -0.00000 0.00000 -0.00000 0.00000 0.00817 D70 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 -0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 -0.00000 0.00000 -0.00000 3.13630 D78 -0.00344 0.00000 -0.00000 0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12601 -0.00000 0.00000 0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D89 -2.95443 0.00000 0.00004 0.00000 0.00004 -2.95438 D90 0.18735 0.00000 0.00004 0.00000 0.00004 0.18739 D91 0.19604 0.00000 0.00004 0.00000 0.00004 0.19608 D92 -2.94537 0.00000 0.00004 0.00000 0.00004 -2.94533 D93 3.14080 -0.00000 0.00000 -0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.419122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560154 2.611995 2 9 0 -3.552213 -0.911048 1.745656 3 9 0 -6.943075 -0.983035 -1.477813 4 8 0 -0.785011 0.298140 -1.230228 5 7 0 -2.192983 2.003638 0.779031 6 7 0 1.566531 -1.041458 0.239802 7 7 0 -1.985872 2.739947 -0.332019 8 7 0 -3.815930 3.469120 0.763806 9 7 0 8.688775 0.796581 -1.724861 10 6 0 -1.505403 -0.183544 -0.122292 11 6 0 -0.868997 -1.543433 0.285274 12 6 0 -1.379015 0.831664 1.039061 13 6 0 -2.976902 -0.398784 -0.489389 14 6 0 -0.780942 -2.493030 -0.912075 15 6 0 0.495677 -1.356670 0.897381 16 6 0 -3.934030 -0.757218 0.457704 17 6 0 -3.423582 -0.245644 -1.802506 18 6 0 2.664843 -0.936505 1.069391 19 6 0 -5.270650 -0.959328 0.161956 20 6 0 -4.756601 -0.439902 -2.153065 21 6 0 -3.293469 2.441132 1.410286 22 6 0 2.410082 -1.179617 2.391551 23 6 0 -5.655598 -0.793373 -1.159926 24 6 0 3.969119 -0.574431 0.483274 25 6 0 -2.982701 3.607700 -0.296064 26 6 0 5.153919 -0.667990 1.225180 27 6 0 4.027203 -0.127134 -0.842727 28 6 0 6.370066 -0.314247 0.662850 29 6 0 5.239219 0.227587 -1.415858 30 6 0 6.414214 0.136000 -0.662043 31 6 0 7.674194 0.501952 -1.251091 32 1 0 -1.523723 -1.975485 1.049575 33 1 0 -0.333121 1.138581 1.117548 34 1 0 -1.706393 0.406840 1.987941 35 1 0 -0.117200 -2.072656 -1.668218 36 1 0 -1.769028 -2.648653 -1.351147 37 1 0 -0.384583 -3.459314 -0.593093 38 1 0 -1.019292 1.235616 -1.346951 39 1 0 -2.698137 0.024361 -2.560902 40 1 0 -5.980150 -1.232969 0.932561 41 1 0 -5.100873 -0.322001 -3.173290 42 1 0 -3.660531 1.989033 2.321226 43 1 0 3.088541 -1.148535 3.231060 44 1 0 -3.105042 4.364428 -1.057437 45 1 0 5.132267 -1.031658 2.246809 46 1 0 3.108914 -0.060050 -1.414161 47 1 0 7.285535 -0.389723 1.238664 48 1 0 5.282098 0.576082 -2.441647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536147 4.239743 6.294796 0.000000 5 N 4.972931 3.358164 6.047887 2.988014 0.000000 6 N 2.561387 5.337241 8.681417 3.079815 4.867989 7 N 5.886511 4.483294 6.304546 2.865531 1.348880 8 N 7.040620 4.496604 5.884351 4.818480 2.186739 9 N 9.346854 12.837534 15.734764 9.499775 11.231167 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568443 2.873867 6.370758 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827552 14 C 3.954433 4.152848 6.369617 2.809247 5.007367 15 C 1.745486 4.159755 7.817684 2.984171 4.305179 16 C 5.219135 1.352134 3.584909 3.725481 3.279760 17 C 6.216641 3.612307 3.610541 2.754135 3.638403 18 C 2.535675 6.253781 9.939945 4.325979 5.685704 19 C 6.529115 2.337405 2.342309 4.862135 4.316478 20 C 7.368809 4.107621 2.351941 4.143653 4.597848 21 C 5.815130 3.378836 5.778033 4.225764 1.341996 22 C 1.715946 6.003188 10.123841 5.050709 5.824220 23 C 7.474328 3.588939 1.339634 4.991889 4.855155 24 C 3.982024 7.633961 11.094540 5.128277 6.686211 25 C 7.007666 4.991197 6.177050 4.081138 2.086264 26 C 4.701166 8.725062 12.399302 6.498717 7.830301 27 C 4.971843 8.047472 11.021929 4.846486 6.772076 28 C 6.076209 9.999013 13.500720 7.426566 8.871972 29 C 6.289651 9.411745 12.242456 6.027503 7.950442 30 C 6.757454 10.306454 13.428883 7.223432 8.924607 31 C 8.191468 11.705097 14.694256 8.461686 10.185168 32 H 2.791067 2.394228 6.061520 3.303417 4.044073 33 H 3.269989 3.867564 7.411386 2.534285 2.078943 34 H 3.209282 2.280917 6.431643 3.349234 2.061067 35 H 4.397434 4.980279 6.914918 2.501695 5.187877 36 H 4.821216 3.973564 5.437011 3.109100 5.134317 37 H 3.894863 4.690127 7.066011 3.832068 5.915816 38 H 5.159951 4.537408 6.326985 0.973331 2.546999 39 H 6.416321 4.488973 4.495267 2.346423 3.915082 40 H 6.945643 2.580627 2.607604 5.831931 4.984158 41 H 8.321791 5.190506 2.589462 4.773545 5.430034 42 H 5.669818 2.958629 5.834465 4.872429 2.128915 43 H 2.452484 6.808997 11.083059 6.082792 6.621415 44 H 7.964792 5.990654 6.595648 4.684773 3.126946 45 H 4.427669 8.699764 12.636814 6.990875 8.063912 46 H 4.900805 7.421540 10.094476 3.914689 6.097460 47 H 6.778661 10.862118 14.497745 8.467721 9.786814 48 H 7.115448 9.888889 12.361824 6.193110 8.263627 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613452 10.939140 13.027032 0.000000 10 C 3.209969 2.970124 4.411991 10.365816 0.000000 11 C 2.487135 4.469430 5.834303 10.043272 1.555770 12 C 3.581011 2.426866 3.601457 10.440349 1.547696 13 C 4.646239 3.295230 4.151523 11.791663 1.531796 14 C 2.990738 5.401146 6.896881 10.057719 2.546041 15 C 1.295568 4.944874 6.472716 8.867891 2.533827 16 C 5.512208 4.080337 4.239055 12.903995 2.561977 17 C 5.450281 3.625340 4.532038 12.157362 2.550762 18 C 1.380407 6.091749 7.842407 6.862884 4.402046 19 C 6.838117 4.971762 4.699956 14.195381 3.854831 20 C 6.787465 4.593973 4.967238 13.508900 3.841881 21 C 6.092459 2.198801 1.321991 12.494313 3.526315 22 C 2.315316 6.488854 7.938736 7.763517 4.758422 23 C 7.360702 5.161073 5.025333 14.443274 4.321192 24 C 2.459639 6.863799 8.777015 5.388013 5.521766 25 C 6.526663 1.322102 1.355286 12.089963 4.072608 26 C 3.738957 8.063220 9.888717 4.831451 6.811529 27 C 2.839501 6.681172 8.776601 4.833390 5.579600 28 C 4.876654 8.952070 10.866396 3.508777 7.915588 29 C 4.223781 7.725840 9.861755 3.509796 6.879845 30 C 5.069494 8.800620 10.853505 2.596069 7.944418 31 C 6.473672 9.958424 12.036895 1.157859 9.274109 32 H 3.328334 4.935350 5.914355 10.939696 2.141181 33 H 3.021868 2.719781 4.205533 9.465245 2.158579 34 H 3.983163 3.302077 3.914870 11.045194 2.200462 35 H 2.745698 5.332777 7.092716 9.261799 2.808155 36 H 4.029907 5.488412 6.788961 11.017030 2.767011 37 H 3.216611 6.408052 7.849747 10.085602 3.494075 38 H 3.793327 2.056058 4.155120 9.725335 1.936520 39 H 5.212226 3.584641 4.916250 11.443647 2.722620 40 H 7.580830 5.773862 5.178993 15.045210 4.715652 41 H 7.524699 5.210718 5.614660 13.910556 4.717539 42 H 6.390491 3.226154 2.154151 13.049833 3.916051 43 H 3.357917 7.318845 8.664975 7.727047 5.768925 44 H 7.261544 2.101835 2.150317 12.339737 4.910946 45 H 4.091778 8.458325 10.125538 5.636077 7.098633 46 H 2.465300 5.913363 8.071682 5.653777 4.793339 47 H 5.842045 9.910644 11.762596 3.486958 8.898050 48 H 4.859223 7.871229 10.070686 3.488244 7.212947 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859986 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413630 5.877775 4.268772 2.216170 19 C 4.441952 4.372847 2.449436 4.864490 5.826599 20 C 4.719824 4.818157 2.436562 4.643410 6.142647 21 C 4.797965 2.528503 3.431341 6.004341 5.389248 22 C 3.914220 4.497970 6.158662 4.777199 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938172 5.557746 7.015992 5.309530 3.584436 25 C 5.598202 3.472858 4.011149 6.515068 6.178057 26 C 6.158355 6.705432 8.313993 6.566674 4.720270 27 C 5.220255 5.804103 7.018272 5.359154 4.124489 28 C 7.352380 7.842378 9.418100 7.639660 5.970770 29 C 6.583363 7.084671 8.291884 6.625549 5.510185 30 C 7.534127 8.007004 9.407916 7.664502 6.299916 31 C 8.917967 9.344202 10.716220 8.976313 7.720202 32 H 1.095212 2.810896 2.639342 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184317 2.638495 34 H 2.721005 1.089966 2.898342 4.204259 3.024632 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240025 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226431 2.446554 2.690523 3.761480 3.748613 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161323 5.044254 3.425975 5.658816 6.477104 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941263 2.861603 3.750810 6.231786 5.522240 43 H 4.949314 5.355848 7.154962 5.826331 3.494613 44 H 6.457986 4.455883 4.798675 7.242051 7.036864 45 H 6.334406 6.879493 8.581721 6.861501 4.839892 46 H 4.572995 5.191817 6.164991 4.615460 3.722024 47 H 8.290741 8.752488 10.406914 8.609160 6.866850 48 H 7.054390 7.520045 8.542410 6.965594 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398114 4.190194 6.857560 4.126827 4.810257 22 C 6.645745 7.245278 1.368252 8.000829 8.518336 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744993 1.475048 9.253363 9.116281 25 C 4.530530 4.160769 7.376247 5.128571 4.793564 26 C 9.120734 9.105975 2.508359 10.482698 10.472963 27 C 8.091314 7.513283 2.483405 9.388930 8.886508 28 C 10.315652 10.099417 3.779041 11.669331 11.478148 29 C 9.414275 8.684329 3.762843 10.693719 10.045170 30 C 10.446905 9.911031 4.266839 11.764981 11.284588 31 C 11.800693 11.136588 5.705033 13.103474 12.499013 32 H 2.764790 3.838773 4.315549 3.982449 4.802751 33 H 4.122619 4.471436 3.646381 5.449181 5.723259 34 H 2.942621 4.212120 4.664335 4.231378 5.212357 35 H 4.562686 3.779969 4.065108 5.580957 4.942166 36 H 3.396572 2.952241 5.333823 4.171889 3.800954 37 H 4.583019 4.585398 4.292717 5.540188 5.537590 38 H 3.965333 2.860467 4.912196 5.016834 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330077 4.696285 7.080694 3.993465 5.207722 43 H 7.560498 8.280081 2.212982 8.906811 9.541342 44 H 5.405010 4.680743 8.118797 5.875300 5.197079 45 H 9.245212 9.498280 2.735607 10.610020 10.839685 46 H 7.320723 6.546660 2.670844 8.573794 7.909273 47 H 11.252714 11.133492 4.656008 12.615131 12.510770 48 H 9.752996 8.767702 4.633069 10.977100 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826653 0.000000 23 C 4.758957 8.821415 0.000000 24 C 7.918217 2.537394 9.766434 0.000000 25 C 2.090236 7.695699 5.221119 8.150177 0.000000 26 C 9.003291 3.025033 11.070235 1.401045 9.316667 27 C 8.078632 3.766080 9.710877 1.400617 7.961569 28 C 10.076441 4.406671 12.172455 2.421670 10.187022 29 C 9.257086 4.947788 10.945543 2.421382 8.959859 30 C 10.190549 5.204648 12.115775 2.791944 10.024403 31 C 11.451331 6.618716 13.392892 4.230154 11.141237 32 H 4.771647 4.231917 4.832357 5.696926 5.925480 33 H 3.247460 3.810812 6.103122 4.673969 3.887817 34 H 2.644019 4.430024 5.190934 5.953013 4.134143 35 H 6.319822 4.864812 5.706906 4.855059 6.508482 36 H 5.987934 5.799208 4.310923 6.371329 6.459734 37 H 6.876802 4.681374 5.933982 5.332526 7.535325 38 H 3.771936 5.618750 5.064298 5.613398 3.253632 39 H 4.686740 7.215972 3.373129 7.353766 4.248622 40 H 4.576625 8.516307 2.162656 9.981157 5.824628 41 H 5.648963 9.387087 2.140922 9.782584 5.311086 42 H 1.081176 6.848185 4.882673 8.255967 3.151150 43 H 7.545262 1.079838 9.791163 2.941996 8.480704 44 H 3.134362 8.546844 5.754889 8.764124 1.080414 45 H 9.151670 2.730043 11.315505 2.161486 9.687236 46 H 7.431280 4.028057 8.798811 2.145880 7.197937 47 H 10.952557 5.071797 13.167729 3.406368 11.125261 48 H 9.584161 5.889886 11.097361 3.406282 9.060968 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438210 32 H 6.806708 6.148983 8.075962 7.527900 8.390402 33 H 5.777792 4.945416 6.873876 6.188622 7.049727 34 H 6.985767 6.416536 8.216144 7.736893 8.546346 35 H 6.174911 4.652158 7.114105 5.834898 6.967777 36 H 7.647724 6.341360 8.703475 7.575782 8.671483 37 H 6.463173 5.534401 7.556065 6.774757 7.691208 38 H 6.953280 5.251518 7.813065 6.339545 7.545546 39 H 8.744630 6.943002 9.630137 8.022098 9.308763 40 H 11.152234 10.223583 12.387277 11.555196 12.571281 41 H 11.163647 9.422913 12.095391 10.502768 11.794633 42 H 9.271225 8.578463 10.424403 9.811935 10.669308 43 H 2.918949 4.303497 4.249723 5.302168 5.278862 44 H 9.937102 8.431438 10.706402 9.320334 10.423635 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395456 47 H 2.149745 3.875289 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374536 3.334600 0.000000 34 H 9.924505 2.566977 1.782948 0.000000 35 H 8.216351 3.061723 4.256660 4.694777 0.000000 36 H 9.955439 2.505354 4.743356 4.526530 1.777876 37 H 9.003804 2.489528 4.906076 4.832811 1.774883 38 H 8.724916 4.038435 2.560079 3.504351 3.444074 39 H 10.465608 4.291174 4.512847 4.671383 3.443196 40 H 13.936263 4.519377 6.127594 4.697637 6.468640 41 H 12.945119 5.776037 6.578454 6.220290 5.492453 42 H 11.977014 4.679792 3.639199 2.536350 6.705832 43 H 6.621330 5.168724 4.626619 5.191910 5.927369 44 H 11.451993 6.865461 4.777049 5.185850 7.122941 45 H 4.587882 6.828352 5.987957 6.993109 6.630838 46 H 4.602632 5.585715 4.437778 5.914345 3.810898 47 H 2.673017 8.952844 7.771377 9.058184 8.129127 48 H 2.673021 8.063394 6.671954 8.275802 6.063533 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077622 4.621774 2.399862 0.000000 40 H 4.995302 6.212456 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210656 6.993539 4.582500 5.349890 4.205986 43 H 6.844191 5.659191 6.596715 8.270922 9.355821 44 H 7.145244 8.296231 3.771423 4.611091 6.599787 45 H 7.949078 6.662897 7.476451 9.249026 11.191675 46 H 5.522605 4.943043 4.327280 5.919796 9.460124 47 H 9.684782 8.462176 8.848575 10.690270 13.295983 48 H 7.829846 7.198114 6.429686 8.000174 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132306 0.000000 43 H 10.429064 7.498140 0.000000 44 H 5.515686 4.167306 9.335118 0.000000 45 H 11.601649 9.297495 2.271394 10.386965 0.000000 46 H 8.400224 7.998578 4.771090 7.636524 4.294261 47 H 13.148880 11.253745 4.707462 11.654961 2.462722 48 H 10.447390 10.229957 6.321836 9.306542 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893468 0.0618528 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461524282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003172 -0.000001634 2 9 0.000000281 -0.000002405 -0.000000569 3 9 -0.000000121 0.000001235 -0.000000293 4 8 -0.000000188 0.000001445 0.000000561 5 7 -0.000000069 -0.000001169 0.000002858 6 7 0.000000308 -0.000000188 -0.000001270 7 7 -0.000000211 0.000000196 0.000003685 8 7 -0.000000127 -0.000001283 0.000004763 9 7 -0.000000381 0.000002703 0.000000165 10 6 -0.000000121 0.000000071 0.000000048 11 6 0.000000037 -0.000000486 -0.000001771 12 6 -0.000000059 -0.000001364 0.000001226 13 6 -0.000000023 0.000000333 -0.000000066 14 6 0.000000082 0.000001033 -0.000002845 15 6 0.000000396 -0.000001006 -0.000001689 16 6 0.000000160 -0.000000865 -0.000000416 17 6 -0.000000142 0.000001896 0.000000284 18 6 -0.000000111 -0.000001154 -0.000001464 19 6 0.000000093 -0.000000631 -0.000000409 20 6 -0.000000177 0.000002234 0.000000109 21 6 -0.000000032 -0.000001945 0.000003382 22 6 0.000000405 -0.000002691 -0.000001614 23 6 -0.000000078 0.000000960 -0.000000254 24 6 0.000000114 -0.000000314 -0.000000947 25 6 -0.000000392 0.000000126 0.000004827 26 6 0.000000121 -0.000001124 -0.000001249 27 6 -0.000000146 0.000001294 -0.000000456 28 6 0.000000073 -0.000000361 -0.000000826 29 6 -0.000000303 0.000002085 -0.000000300 30 6 -0.000000252 0.000001232 -0.000000380 31 6 0.000000258 0.000002207 -0.000000334 32 1 0.000000236 -0.000001446 -0.000002060 33 1 0.000000081 -0.000001400 0.000001520 34 1 0.000000196 -0.000002570 0.000000836 35 1 -0.000000033 0.000002000 -0.000002369 36 1 0.000000044 0.000001488 -0.000002887 37 1 0.000000199 0.000000662 -0.000004022 38 1 -0.000000227 0.000001520 0.000001741 39 1 -0.000000320 0.000002876 0.000000450 40 1 0.000000174 -0.000001616 -0.000000707 41 1 -0.000000343 0.000003439 0.000000299 42 1 0.000000118 -0.000003113 0.000002943 43 1 0.000000418 -0.000003708 -0.000001634 44 1 -0.000000456 0.000001013 0.000005764 45 1 0.000000326 -0.000002326 -0.000001720 46 1 -0.000000143 0.000001894 -0.000000310 47 1 0.000000209 -0.000000927 -0.000001152 48 1 -0.000000295 0.000003324 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001582 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 0.000000056 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= -4.96D-11 DEPred=-5.42D-11 R= 9.15D-01 Trust test= 9.15D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.10692478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66893 0.33107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 -0.00000 0.00000 -0.00000 -3.13956 D119 3.13362 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000014 0.000004 NO Predicted change in Energy=-1.159575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560152 2.611992 2 9 0 -3.552211 -0.911049 1.745654 3 9 0 -6.943073 -0.983031 -1.477815 4 8 0 -0.785011 0.298149 -1.230226 5 7 0 -2.192988 2.003637 0.779039 6 7 0 1.566533 -1.041456 0.239800 7 7 0 -1.985881 2.739949 -0.332010 8 7 0 -3.815945 3.469107 0.763815 9 7 0 8.688782 0.796567 -1.724862 10 6 0 -1.505402 -0.183539 -0.122292 11 6 0 -0.868996 -1.543429 0.285271 12 6 0 -1.379015 0.831665 1.039064 13 6 0 -2.976901 -0.398779 -0.489390 14 6 0 -0.780940 -2.493023 -0.912081 15 6 0 0.495678 -1.356667 0.897379 16 6 0 -3.934028 -0.757217 0.457702 17 6 0 -3.423581 -0.245637 -1.802506 18 6 0 2.664845 -0.936504 1.069390 19 6 0 -5.270649 -0.959327 0.161954 20 6 0 -4.756600 -0.439895 -2.153065 21 6 0 -3.293477 2.441122 1.410293 22 6 0 2.410082 -1.179616 2.391549 23 6 0 -5.655597 -0.793369 -1.159928 24 6 0 3.969122 -0.574433 0.483273 25 6 0 -2.982716 3.607694 -0.296055 26 6 0 5.153918 -0.667969 1.225187 27 6 0 4.027210 -0.127160 -0.842736 28 6 0 6.370066 -0.314230 0.662857 29 6 0 5.239227 0.227558 -1.415868 30 6 0 6.414219 0.135992 -0.662044 31 6 0 7.674200 0.501941 -1.251093 32 1 0 -1.523722 -1.975483 1.049570 33 1 0 -0.333122 1.138585 1.117550 34 1 0 -1.706390 0.406838 1.987944 35 1 0 -0.117199 -2.072646 -1.668223 36 1 0 -1.769026 -2.648647 -1.351154 37 1 0 -0.384579 -3.459307 -0.593102 38 1 0 -1.019294 1.235625 -1.346946 39 1 0 -2.698136 0.024370 -2.560902 40 1 0 -5.980149 -1.232969 0.932558 41 1 0 -5.100872 -0.321992 -3.173291 42 1 0 -3.660537 1.989019 2.321234 43 1 0 3.088540 -1.148535 3.231059 44 1 0 -3.105063 4.364422 -1.057427 45 1 0 5.132263 -1.031616 2.246823 46 1 0 3.108924 -0.060091 -1.414176 47 1 0 7.285532 -0.389688 1.238677 48 1 0 5.282110 0.576033 -2.441663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536147 4.239742 6.294796 0.000000 5 N 4.972928 3.358158 6.047884 2.988015 0.000000 6 N 2.561387 5.337241 8.681418 3.079818 4.867994 7 N 5.886509 4.483287 6.304539 2.865531 1.348880 8 N 7.040617 4.496591 5.884333 4.818478 2.186738 9 N 9.346855 12.837536 15.734767 9.499781 11.231182 10 C 3.803254 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119659 6.349562 2.386460 3.818172 12 C 3.568440 2.873866 6.370758 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954435 4.152847 6.369617 2.809248 5.007367 15 C 1.745487 4.159754 7.817684 2.984172 4.305180 16 C 5.219133 1.352134 3.584909 3.725481 3.279756 17 C 6.216640 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253780 9.939945 4.325980 5.685708 19 C 6.529113 2.337405 2.342309 4.862135 4.316474 20 C 7.368808 4.107621 2.351941 4.143653 4.597847 21 C 5.815126 3.378826 5.778023 4.225763 1.341996 22 C 1.715946 6.003187 10.123840 5.050709 5.824220 23 C 7.474327 3.588939 1.339634 4.991889 4.855152 24 C 3.982024 7.633961 11.094541 5.128280 6.686218 25 C 7.007664 4.991186 6.177033 4.081136 2.086264 26 C 4.701166 8.725059 12.399302 6.498716 7.830297 27 C 4.971844 8.047476 11.021931 4.846495 6.772098 28 C 6.076209 9.999011 13.500720 7.426567 8.871972 29 C 6.289652 9.411750 12.242459 6.027511 7.950465 30 C 6.757455 10.306456 13.428885 7.223436 8.924619 31 C 8.191469 11.705099 14.694259 8.461692 10.185182 32 H 2.791068 2.394227 6.061519 3.303417 4.044070 33 H 3.269989 3.867564 7.411385 2.534282 2.078943 34 H 3.209276 2.280918 6.431647 3.349234 2.061067 35 H 4.397436 4.980278 6.914917 2.501696 5.187878 36 H 4.821217 3.973564 5.437011 3.109102 5.134317 37 H 3.894865 4.690127 7.066011 3.832069 5.915816 38 H 5.159950 4.537406 6.326984 0.973331 2.547001 39 H 6.416321 4.488972 4.495267 2.346423 3.915084 40 H 6.945642 2.580627 2.607603 5.831931 4.984153 41 H 8.321790 5.190506 2.589462 4.773545 5.430033 42 H 5.669812 2.958618 5.834458 4.872428 2.128915 43 H 2.452483 6.808995 11.083058 6.082792 6.621415 44 H 7.964790 5.990642 6.595628 4.684770 3.126946 45 H 4.427668 8.699759 12.636813 6.990871 8.063898 46 H 4.900807 7.421548 10.094480 3.914703 6.097494 47 H 6.778660 10.862114 14.497745 8.467719 9.786808 48 H 7.115449 9.888896 12.361828 6.193122 8.263659 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613452 10.939159 13.027056 0.000000 10 C 3.209971 2.970123 4.411986 10.365820 0.000000 11 C 2.487135 4.469429 5.834298 10.043272 1.555770 12 C 3.581014 2.426866 3.601457 10.440357 1.547696 13 C 4.646240 3.295225 4.151513 11.791667 1.531796 14 C 2.990737 5.401145 6.896875 10.057716 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512209 4.080330 4.239041 12.903998 2.561976 17 C 5.450282 3.625336 4.532028 12.157366 2.550762 18 C 1.380407 6.091755 7.842412 6.862885 4.402047 19 C 6.838118 4.971754 4.699939 14.195384 3.854831 20 C 6.787465 4.593967 4.967225 13.508904 3.841881 21 C 6.092463 2.198801 1.321991 12.494331 3.526312 22 C 2.315316 6.488856 7.938738 7.763518 4.758422 23 C 7.360703 5.161066 5.025317 14.443277 4.321192 24 C 2.459639 6.863809 8.777026 5.388014 5.521768 25 C 6.526669 1.322102 1.355286 12.089988 4.072604 26 C 3.738959 8.063219 9.888716 4.831451 6.811528 27 C 2.839499 6.681199 8.776630 4.833391 5.579607 28 C 4.876655 8.952073 10.866400 3.508777 7.915588 29 C 4.223780 7.725869 9.861785 3.509797 6.879852 30 C 5.069494 8.800636 10.853524 2.596070 7.944421 31 C 6.473673 9.958442 12.036917 1.157859 9.274113 32 H 3.328334 4.935348 5.914348 10.939697 2.141181 33 H 3.021872 2.719780 4.205535 9.465254 2.158578 34 H 3.983163 3.302077 3.914870 11.045199 2.200462 35 H 2.745698 5.332777 7.092712 9.261797 2.808155 36 H 4.029906 5.488410 6.788953 11.017028 2.767012 37 H 3.216608 6.408051 7.849740 10.085595 3.494075 38 H 3.793331 2.056059 4.155119 9.725345 1.936520 39 H 5.212228 3.584639 4.916243 11.443651 2.722620 40 H 7.580831 5.773854 5.178974 15.045213 4.715652 41 H 7.524700 5.210713 5.614648 13.910560 4.717539 42 H 6.390493 3.226154 2.154151 13.049847 3.916048 43 H 3.357917 7.318848 8.664978 7.727049 5.768924 44 H 7.261551 2.101834 2.150317 12.339766 4.910941 45 H 4.091781 8.458313 10.125525 5.636077 7.098630 46 H 2.465296 5.913404 8.071722 5.653778 4.793350 47 H 5.842047 9.910640 11.762593 3.486958 8.898048 48 H 4.859221 7.871268 10.070728 3.488245 7.212957 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413632 5.877775 4.268772 2.216170 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142646 21 C 4.797962 2.528503 3.431335 6.004337 5.389247 22 C 3.914220 4.497969 6.158661 4.777200 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938172 5.557750 7.015994 5.309529 3.584436 25 C 5.598198 3.472857 4.011140 6.515064 6.178057 26 C 6.158357 6.705427 8.313992 6.566679 4.720271 27 C 5.220254 5.804118 7.018277 5.359145 4.124488 28 C 7.352381 7.842376 9.418100 7.639663 5.970770 29 C 6.583362 7.084685 8.291889 6.625540 5.510184 30 C 7.534127 8.007011 9.407918 7.664500 6.299917 31 C 8.917968 9.344209 10.716224 8.976310 7.720203 32 H 1.095213 2.810896 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184318 2.638497 34 H 2.721004 1.089966 2.898345 4.204259 3.024630 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568126 4.905856 40 H 5.161323 5.044253 3.425975 5.658816 6.477104 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941259 2.861602 3.750806 6.231782 5.522237 43 H 4.949313 5.355846 7.154961 5.826332 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036864 45 H 6.334410 6.879480 8.581719 6.861513 4.839894 46 H 4.572992 5.191841 6.164998 4.615441 3.722022 47 H 8.290743 8.752481 10.406913 8.609167 6.866851 48 H 7.054387 7.520066 8.542417 6.965580 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190189 6.857564 4.126816 4.810251 22 C 6.645744 7.245277 1.368252 8.000828 8.518335 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744995 1.475048 9.253364 9.116282 25 C 4.530518 4.160759 7.376254 5.128556 4.793551 26 C 9.120732 9.105975 2.508359 10.482697 10.472964 27 C 8.091318 7.513287 2.483405 9.388934 8.886512 28 C 10.315652 10.099417 3.779041 11.669331 11.478149 29 C 9.414279 8.684333 3.762843 10.693723 10.045173 30 C 10.446907 9.911034 4.266839 11.764983 11.284590 31 C 11.800696 11.136592 5.705033 13.103477 12.499016 32 H 2.764789 3.838772 4.315549 3.982449 4.802750 33 H 4.122619 4.471435 3.646384 5.449180 5.723258 34 H 2.942624 4.212123 4.664333 4.231381 5.212360 35 H 4.562685 3.779967 4.065109 5.580956 4.942164 36 H 3.396572 2.952241 5.333823 4.171889 3.800953 37 H 4.583019 4.585397 4.292715 5.540188 5.537590 38 H 3.965331 2.860466 4.912199 5.016833 4.174284 39 H 3.354143 1.083668 6.547050 3.872909 2.149219 40 H 2.153704 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330069 4.696282 7.080696 3.993456 5.207718 43 H 7.560497 8.280080 2.212983 8.906809 9.541341 44 H 5.404996 4.680730 8.118805 5.875283 5.197062 45 H 9.245209 9.498279 2.735608 10.610018 10.839685 46 H 7.320730 6.546667 2.670843 8.573800 7.909277 47 H 11.252712 11.133492 4.656009 12.615130 12.510771 48 H 9.753003 8.767708 4.633070 10.977106 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.826653 0.000000 23 C 4.758948 8.821414 0.000000 24 C 7.918225 2.537394 9.766435 0.000000 25 C 2.090236 7.695701 5.221104 8.150190 0.000000 26 C 9.003288 3.025032 11.070235 1.401045 9.316667 27 C 8.078656 3.766081 9.710881 1.400617 7.961599 28 C 10.076442 4.406670 12.172456 2.421670 10.187028 29 C 9.257111 4.947790 10.945547 2.421382 8.959892 30 C 10.190563 5.204649 12.115777 2.791945 10.024423 31 C 11.451347 6.618717 13.392895 4.230155 11.141260 32 H 4.771641 4.231917 4.832356 5.696926 5.925474 33 H 3.247461 3.810813 6.103121 4.673975 3.887818 34 H 2.644020 4.430019 5.190937 5.953012 4.134143 35 H 6.319819 4.864813 5.706905 4.855059 6.508479 36 H 5.987929 5.799209 4.310923 6.371328 6.459727 37 H 6.876798 4.681375 5.933982 5.332523 7.535321 38 H 3.771936 5.618750 5.064296 5.613404 3.253631 39 H 4.686738 7.215972 3.373129 7.353768 4.248615 40 H 4.576613 8.516306 2.162656 9.981158 5.824613 41 H 5.648958 9.387087 2.140922 9.782586 5.311074 42 H 1.081176 6.848182 4.882667 8.255972 3.151150 43 H 7.545262 1.079837 9.791162 2.941997 8.480708 44 H 3.134362 8.546848 5.754871 8.764139 1.080414 45 H 9.151655 2.730040 11.315505 2.161486 9.687225 46 H 7.431314 4.028059 8.798816 2.145880 7.197981 47 H 10.952551 5.071796 13.167729 3.406368 11.125259 48 H 9.584196 5.889889 11.097366 3.406282 9.061013 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806710 6.148981 8.075964 7.527898 8.390402 33 H 5.777788 4.945435 6.873874 6.188639 7.049734 34 H 6.985759 6.416546 8.216138 7.736903 8.546349 35 H 6.174918 4.652147 7.114110 5.834888 6.967776 36 H 7.647729 6.341352 8.703479 7.575774 8.671481 37 H 6.463180 5.534385 7.556069 6.774741 7.691202 38 H 6.953279 5.251535 7.813066 6.339561 7.545554 39 H 8.744630 6.943007 9.630138 8.022103 9.308767 40 H 11.152233 10.223587 12.387276 11.555200 12.571283 41 H 11.163648 9.422916 12.095392 10.502771 11.794636 42 H 9.271220 8.578483 10.424402 9.811956 10.669318 43 H 2.918947 4.303500 4.249722 5.302171 5.278864 44 H 9.937104 8.431472 10.706410 9.320370 10.423659 45 H 1.084642 3.403610 2.134419 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374544 3.334602 0.000000 34 H 9.924509 2.566976 1.782948 0.000000 35 H 8.216350 3.061723 4.256660 4.694776 0.000000 36 H 9.955438 2.505354 4.743357 4.526531 1.777876 37 H 9.003798 2.489528 4.906077 4.832810 1.774883 38 H 8.724925 4.038435 2.560076 3.504352 3.444075 39 H 10.465612 4.291174 4.512845 4.671385 3.443195 40 H 13.936266 4.519376 6.127594 4.697640 6.468640 41 H 12.945122 5.776036 6.578453 6.220293 5.492451 42 H 11.977027 4.679785 3.639201 2.536350 6.705828 43 H 6.621332 5.168723 4.626620 5.191905 5.927370 44 H 11.452020 6.865455 4.777049 5.185850 7.122938 45 H 4.587882 6.828355 5.987944 6.993093 6.630851 46 H 4.602633 5.585712 4.437808 5.914363 3.810877 47 H 2.673018 8.952846 7.771369 9.058174 8.129136 48 H 2.673021 8.063392 6.671977 8.275818 6.063518 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077622 4.621774 2.399862 0.000000 40 H 4.995302 6.212457 5.991676 4.955479 0.000000 41 H 4.453617 6.224431 4.735081 2.503623 4.296627 42 H 6.210651 6.993534 4.582501 5.349889 4.205976 43 H 6.844192 5.659190 6.596716 8.270922 9.355820 44 H 7.145236 8.296226 3.771422 4.611081 6.599769 45 H 7.949089 6.662913 7.476444 9.249026 11.191673 46 H 5.522589 4.943015 4.327307 5.919803 9.460129 47 H 9.684789 8.462186 8.848572 10.690271 13.295981 48 H 7.829833 7.198091 6.429709 8.000180 11.895223 41 42 43 44 45 41 H 0.000000 42 H 6.132303 0.000000 43 H 10.429063 7.498138 0.000000 44 H 5.515670 4.167306 9.335124 0.000000 45 H 11.601649 9.297479 2.271386 10.386955 0.000000 46 H 8.400228 7.998608 4.771094 7.636571 4.294261 47 H 13.148881 11.253737 4.707460 11.654961 2.462721 48 H 10.447394 10.229987 6.321840 9.306592 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618527 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463967860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2840 2644. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000301 -0.000003037 -0.000002004 2 9 0.000000222 -0.000002418 -0.000000578 3 9 -0.000000123 0.000001229 -0.000000314 4 8 -0.000000148 0.000001304 0.000000495 5 7 -0.000000015 -0.000001114 0.000002900 6 7 -0.000000086 -0.000000231 -0.000001312 7 7 -0.000000363 0.000000280 0.000003641 8 7 -0.000000187 -0.000001122 0.000004695 9 7 -0.000000187 0.000002756 0.000000075 10 6 0.000000142 -0.000000095 0.000000223 11 6 0.000000249 -0.000000447 -0.000001513 12 6 0.000000126 -0.000001415 0.000001331 13 6 -0.000000033 0.000000356 -0.000000126 14 6 0.000000087 0.000001049 -0.000002784 15 6 0.000000143 -0.000001144 -0.000001620 16 6 0.000000026 -0.000000887 -0.000000218 17 6 -0.000000260 0.000001926 0.000000078 18 6 0.000000324 -0.000001096 -0.000001368 19 6 -0.000000018 -0.000000627 -0.000000577 20 6 -0.000000298 0.000002218 0.000000136 21 6 -0.000000001 -0.000002144 0.000003418 22 6 0.000000384 -0.000002796 -0.000001458 23 6 0.000000087 0.000000963 -0.000000116 24 6 0.000000130 -0.000000227 -0.000001064 25 6 -0.000000338 0.000000181 0.000004756 26 6 0.000000194 -0.000001146 -0.000001280 27 6 -0.000000123 0.000001323 -0.000000438 28 6 0.000000092 -0.000000374 -0.000000935 29 6 -0.000000238 0.000002121 -0.000000200 30 6 -0.000000049 0.000001256 -0.000000392 31 6 -0.000000288 0.000002060 -0.000000104 32 1 0.000000315 -0.000001398 -0.000002181 33 1 -0.000000014 -0.000001403 0.000001566 34 1 0.000000190 -0.000002561 0.000000768 35 1 -0.000000024 0.000001983 -0.000002414 36 1 0.000000055 0.000001494 -0.000002891 37 1 0.000000186 0.000000687 -0.000004061 38 1 -0.000000254 0.000001576 0.000001740 39 1 -0.000000259 0.000002879 0.000000461 40 1 0.000000233 -0.000001613 -0.000000681 41 1 -0.000000315 0.000003437 0.000000306 42 1 0.000000083 -0.000003106 0.000002943 43 1 0.000000480 -0.000003672 -0.000001628 44 1 -0.000000472 0.000001043 0.000005776 45 1 0.000000339 -0.000002392 -0.000001759 46 1 -0.000000143 0.000001960 -0.000000316 47 1 0.000000177 -0.000000992 -0.000001187 48 1 -0.000000331 0.000003377 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005776 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000056 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= 4.23D-11 DEPred=-1.16D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.39773768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42823 0.57177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 -0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00632 D2 -3.13606 -0.00000 -0.00000 0.00000 -0.00000 -3.13606 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 -0.00000 0.00000 -0.00000 3.12611 D5 -2.89204 -0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 -0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02887 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 -0.00000 0.00000 0.00000 -1.02100 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05513 D12 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96440 -0.00000 0.00000 0.00000 0.00000 1.96440 D14 -2.24265 -0.00000 0.00000 0.00000 0.00000 -2.24264 D15 -0.17231 -0.00000 0.00000 0.00000 0.00000 -0.17231 D16 -0.02049 -0.00000 -0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 -0.00000 -0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 -0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D22 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D23 -3.13458 -0.00000 0.00000 -0.00000 0.00000 -3.13458 D24 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 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0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.961958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560149 2.611994 2 9 0 -3.552212 -0.911049 1.745654 3 9 0 -6.943074 -0.983034 -1.477815 4 8 0 -0.785012 0.298145 -1.230226 5 7 0 -2.192987 2.003638 0.779035 6 7 0 1.566532 -1.041457 0.239800 7 7 0 -1.985879 2.739948 -0.332014 8 7 0 -3.815939 3.469114 0.763812 9 7 0 8.688780 0.796570 -1.724862 10 6 0 -1.505403 -0.183542 -0.122291 11 6 0 -0.868996 -1.543430 0.285272 12 6 0 -1.379016 0.831665 1.039063 13 6 0 -2.976902 -0.398782 -0.489390 14 6 0 -0.780940 -2.493026 -0.912079 15 6 0 0.495678 -1.356667 0.897380 16 6 0 -3.934029 -0.757218 0.457703 17 6 0 -3.423581 -0.245640 -1.802506 18 6 0 2.664844 -0.936504 1.069390 19 6 0 -5.270649 -0.959329 0.161954 20 6 0 -4.756600 -0.439899 -2.153065 21 6 0 -3.293474 2.441127 1.410291 22 6 0 2.410082 -1.179613 2.391550 23 6 0 -5.655598 -0.793372 -1.159928 24 6 0 3.969121 -0.574432 0.483273 25 6 0 -2.982711 3.607697 -0.296058 26 6 0 5.153919 -0.667980 1.225184 27 6 0 4.027208 -0.127147 -0.842732 28 6 0 6.370066 -0.314240 0.662854 29 6 0 5.239225 0.227571 -1.415863 30 6 0 6.414218 0.135995 -0.662044 31 6 0 7.674199 0.501944 -1.251092 32 1 0 -1.523722 -1.975484 1.049572 33 1 0 -0.333122 1.138583 1.117550 34 1 0 -1.706392 0.406839 1.987942 35 1 0 -0.117199 -2.072649 -1.668221 36 1 0 -1.769026 -2.648649 -1.351151 37 1 0 -0.384580 -3.459310 -0.593098 38 1 0 -1.019294 1.235621 -1.346948 39 1 0 -2.698137 0.024366 -2.560902 40 1 0 -5.980150 -1.232971 0.932559 41 1 0 -5.100873 -0.321997 -3.173291 42 1 0 -3.660535 1.989026 2.321231 43 1 0 3.088540 -1.148531 3.231060 44 1 0 -3.105055 4.364425 -1.057431 45 1 0 5.132265 -1.031638 2.246816 46 1 0 3.108920 -0.060070 -1.414169 47 1 0 7.285534 -0.389707 1.238671 48 1 0 5.282106 0.576056 -2.441655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536146 4.239743 6.294796 0.000000 5 N 4.972927 3.358161 6.047885 2.988015 0.000000 6 N 2.561387 5.337242 8.681418 3.079817 4.867993 7 N 5.886508 4.483290 6.304542 2.865531 1.348880 8 N 7.040616 4.496598 5.884343 4.818480 2.186739 9 N 9.346855 12.837537 15.734767 9.499780 11.231178 10 C 3.803253 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568439 2.873867 6.370758 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954435 4.152847 6.369617 2.809247 5.007367 15 C 1.745487 4.159755 7.817684 2.984171 4.305180 16 C 5.219134 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253781 9.939945 4.325980 5.685707 19 C 6.529114 2.337405 2.342309 4.862135 4.316476 20 C 7.368808 4.107621 2.351941 4.143653 4.597847 21 C 5.815126 3.378831 5.778029 4.225764 1.341996 22 C 1.715946 6.003187 10.123841 5.050708 5.824219 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982024 7.633962 11.094540 5.128279 6.686217 25 C 7.007663 4.991191 6.177042 4.081138 2.086264 26 C 4.701166 8.725061 12.399302 6.498717 7.830301 27 C 4.971843 8.047475 11.021931 4.846492 6.772089 28 C 6.076209 9.999013 13.500721 7.426568 8.871975 29 C 6.289652 9.411749 12.242459 6.027509 7.950456 30 C 6.757454 10.306456 13.428885 7.223436 8.924616 31 C 8.191468 11.705100 14.694259 8.461691 10.185178 32 H 2.791068 2.394228 6.061520 3.303417 4.044072 33 H 3.269986 3.867564 7.411386 2.534283 2.078943 34 H 3.209277 2.280918 6.431645 3.349234 2.061067 35 H 4.397435 4.980279 6.914918 2.501695 5.187878 36 H 4.821217 3.973564 5.437011 3.109101 5.134317 37 H 3.894866 4.690127 7.066011 3.832068 5.915816 38 H 5.159949 4.537407 6.326984 0.973331 2.547000 39 H 6.416320 4.488973 4.495267 2.346423 3.915083 40 H 6.945642 2.580627 2.607603 5.831931 4.984156 41 H 8.321790 5.190506 2.589462 4.773545 5.430033 42 H 5.669812 2.958624 5.834463 4.872429 2.128915 43 H 2.452484 6.808996 11.083058 6.082791 6.621414 44 H 7.964789 5.990648 6.595638 4.684772 3.126946 45 H 4.427668 8.699762 12.636813 6.990873 8.063907 46 H 4.900806 7.421546 10.094479 3.914698 6.097479 47 H 6.778661 10.862117 14.497745 8.467721 9.786814 48 H 7.115448 9.888894 12.361827 6.193118 8.263646 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042076 2.254249 0.000000 9 N 7.613453 10.939154 13.027048 0.000000 10 C 3.209971 2.970124 4.411989 10.365820 0.000000 11 C 2.487135 4.469430 5.834301 10.043273 1.555770 12 C 3.581014 2.426866 3.601457 10.440356 1.547696 13 C 4.646240 3.295227 4.151519 11.791667 1.531796 14 C 2.990737 5.401145 6.896878 10.057717 2.546041 15 C 1.295568 4.944875 6.472715 8.867892 2.533827 16 C 5.512209 4.080333 4.239048 12.903998 2.561977 17 C 5.450282 3.625338 4.532034 12.157366 2.550762 18 C 1.380407 6.091753 7.842410 6.862885 4.402047 19 C 6.838118 4.971757 4.699948 14.195384 3.854831 20 C 6.787465 4.593969 4.967232 13.508904 3.841881 21 C 6.092462 2.198801 1.321991 12.494325 3.526314 22 C 2.315316 6.488855 7.938736 7.763518 4.758422 23 C 7.360703 5.161068 5.025326 14.443277 4.321192 24 C 2.459639 6.863806 8.777023 5.388014 5.521767 25 C 6.526668 1.322102 1.355286 12.089980 4.072607 26 C 3.738958 8.063222 9.888718 4.831451 6.811529 27 C 2.839500 6.681188 8.776618 4.833391 5.579605 28 C 4.876654 8.952075 10.866401 3.508777 7.915589 29 C 4.223781 7.725858 9.861773 3.509797 6.879850 30 C 5.069494 8.800631 10.853518 2.596070 7.944421 31 C 6.473673 9.958437 12.036910 1.157859 9.274113 32 H 3.328334 4.935349 5.914352 10.939697 2.141181 33 H 3.021872 2.719781 4.205534 9.465252 2.158578 34 H 3.983164 3.302077 3.914870 11.045199 2.200462 35 H 2.745697 5.332777 7.092714 9.261798 2.808155 36 H 4.029906 5.488411 6.788958 11.017028 2.767011 37 H 3.216609 6.408052 7.849744 10.085597 3.494075 38 H 3.793330 2.056059 4.155120 9.725342 1.936520 39 H 5.212227 3.584639 4.916247 11.443651 2.722620 40 H 7.580831 5.773857 5.178984 15.045213 4.715652 41 H 7.524700 5.210715 5.614655 13.910560 4.717539 42 H 6.390494 3.226154 2.154151 13.049843 3.916050 43 H 3.357917 7.318845 8.664975 7.727048 5.768924 44 H 7.261549 2.101835 2.150317 12.339757 4.910944 45 H 4.091779 8.458321 10.125533 5.636077 7.098632 46 H 2.465298 5.913387 8.071705 5.653778 4.793346 47 H 5.842046 9.910645 11.762597 3.486958 8.898050 48 H 4.859222 7.871252 10.070711 3.488245 7.212954 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413632 5.877775 4.268772 2.216169 19 C 4.441952 4.372847 2.449436 4.864490 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797964 2.528503 3.431339 6.004339 5.389248 22 C 3.914220 4.497969 6.158661 4.777200 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938172 5.557749 7.015994 5.309529 3.584436 25 C 5.598201 3.472857 4.011145 6.515067 6.178058 26 C 6.158356 6.705431 8.313993 6.566676 4.720270 27 C 5.220255 5.804113 7.018275 5.359149 4.124489 28 C 7.352380 7.842379 9.418101 7.639661 5.970770 29 C 6.583363 7.084680 8.291888 6.625544 5.510185 30 C 7.534127 8.007010 9.407918 7.664500 6.299917 31 C 8.917968 9.344208 10.716224 8.976311 7.720203 32 H 1.095213 2.810896 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638496 34 H 2.721005 1.089966 2.898343 4.204259 3.024631 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761480 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905856 40 H 5.161323 5.044254 3.425975 5.658816 6.477105 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941261 2.861603 3.750809 6.231785 5.522239 43 H 4.949313 5.355846 7.154961 5.826332 3.494613 44 H 6.457985 4.455882 4.798670 7.242048 7.036864 45 H 6.334408 6.879487 8.581720 6.861506 4.839893 46 H 4.572994 5.191831 6.164996 4.615450 3.722023 47 H 8.290742 8.752486 10.406915 8.609163 6.866850 48 H 7.054389 7.520058 8.542415 6.965587 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398110 4.190192 6.857562 4.126823 4.810255 22 C 6.645745 7.245277 1.368252 8.000828 8.518335 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744995 1.475048 9.253364 9.116282 25 C 4.530524 4.160764 7.376252 5.128563 4.793557 26 C 9.120734 9.105975 2.508359 10.482698 10.472964 27 C 8.091317 7.513286 2.483405 9.388933 8.886511 28 C 10.315653 10.099418 3.779041 11.669332 11.478149 29 C 9.414278 8.684332 3.762843 10.693722 10.045173 30 C 10.446907 9.911034 4.266839 11.764983 11.284590 31 C 11.800696 11.136591 5.705033 13.103477 12.499016 32 H 2.764790 3.838773 4.315549 3.982449 4.802751 33 H 4.122619 4.471436 3.646383 5.449181 5.723258 34 H 2.942623 4.212122 4.664335 4.231380 5.212358 35 H 4.562686 3.779968 4.065108 5.580956 4.942165 36 H 3.396572 2.952241 5.333823 4.171889 3.800953 37 H 4.583020 4.585397 4.292716 5.540188 5.537590 38 H 3.965332 2.860466 4.912198 5.016833 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330075 4.696285 7.080696 3.993462 5.207722 43 H 7.560497 8.280080 2.212982 8.906810 9.541341 44 H 5.405003 4.680737 8.118802 5.875292 5.197071 45 H 9.245211 9.498279 2.735607 10.610019 10.839685 46 H 7.320728 6.546665 2.670843 8.573798 7.909276 47 H 11.252714 11.133493 4.656009 12.615131 12.510771 48 H 9.753001 8.767707 4.633069 10.977105 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826652 0.000000 23 C 4.758953 8.821415 0.000000 24 C 7.918222 2.537394 9.766435 0.000000 25 C 2.090236 7.695699 5.221111 8.150186 0.000000 26 C 9.003291 3.025032 11.070236 1.401045 9.316669 27 C 8.078646 3.766080 9.710880 1.400617 7.961587 28 C 10.076444 4.406670 12.172456 2.421670 10.187028 29 C 9.257101 4.947789 10.945546 2.421382 8.959879 30 C 10.190558 5.204648 12.115777 2.791944 10.024416 31 C 11.451342 6.618717 13.392895 4.230155 11.141253 32 H 4.771645 4.231917 4.832357 5.696926 5.925477 33 H 3.247460 3.810811 6.103122 4.673973 3.887818 34 H 2.644019 4.430021 5.190936 5.953014 4.134143 35 H 6.319821 4.864813 5.706905 4.855059 6.508481 36 H 5.987932 5.799209 4.310923 6.371328 6.459731 37 H 6.876801 4.681375 5.933982 5.332524 7.535324 38 H 3.771937 5.618749 5.064297 5.613402 3.253632 39 H 4.686740 7.215971 3.373129 7.353767 4.248618 40 H 4.576620 8.516307 2.162656 9.981158 5.824621 41 H 5.648961 9.387087 2.140922 9.782585 5.311080 42 H 1.081176 6.848182 4.882671 8.255971 3.151150 43 H 7.545260 1.079837 9.791162 2.941996 8.480705 44 H 3.134362 8.546845 5.754880 8.764134 1.080414 45 H 9.151664 2.730042 11.315505 2.161486 9.687232 46 H 7.431300 4.028058 8.798815 2.145880 7.197962 47 H 10.952556 5.071796 13.167730 3.406368 11.125263 48 H 9.584182 5.889887 11.097365 3.406282 9.060995 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806709 6.148982 8.075963 7.527899 8.390402 33 H 5.777792 4.945428 6.873877 6.188633 7.049733 34 H 6.985764 6.416543 8.216143 7.736900 8.546349 35 H 6.174914 4.652152 7.114107 5.834893 6.967776 36 H 7.647726 6.341356 8.703477 7.575778 8.671481 37 H 6.463175 5.534392 7.556065 6.774748 7.691204 38 H 6.953280 5.251528 7.813067 6.339556 7.545553 39 H 8.744630 6.943006 9.630138 8.022101 9.308766 40 H 11.152234 10.223586 12.387277 11.555199 12.571283 41 H 11.163648 9.422915 12.095392 10.502771 11.794635 42 H 9.271224 8.578475 10.424404 9.811948 10.669315 43 H 2.918948 4.303498 4.249722 5.302169 5.278863 44 H 9.937106 8.431458 10.706410 9.320356 10.423651 45 H 1.084642 3.403609 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374543 3.334601 0.000000 34 H 9.924509 2.566977 1.782948 0.000000 35 H 8.216350 3.061723 4.256660 4.694777 0.000000 36 H 9.955438 2.505354 4.743357 4.526530 1.777876 37 H 9.003800 2.489528 4.906076 4.832811 1.774883 38 H 8.724923 4.038435 2.560077 3.504352 3.444074 39 H 10.465612 4.291174 4.512846 4.671384 3.443195 40 H 13.936266 4.519377 6.127594 4.697639 6.468640 41 H 12.945122 5.776037 6.578453 6.220292 5.492452 42 H 11.977024 4.679789 3.639200 2.536350 6.705830 43 H 6.621331 5.168724 4.626618 5.191907 5.927370 44 H 11.452012 6.865459 4.777050 5.185850 7.122940 45 H 4.587882 6.828353 5.987952 6.993101 6.630844 46 H 4.602632 5.585714 4.437795 5.914356 3.810887 47 H 2.673018 8.952845 7.771375 9.058180 8.129131 48 H 2.673021 8.063393 6.671969 8.275813 6.063525 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077622 4.621774 2.399862 0.000000 40 H 4.995302 6.212456 5.991677 4.955479 0.000000 41 H 4.453618 6.224431 4.735081 2.503623 4.296627 42 H 6.210654 6.993537 4.582501 5.349890 4.205982 43 H 6.844192 5.659192 6.596714 8.270921 9.355820 44 H 7.145240 8.296229 3.771423 4.611086 6.599778 45 H 7.949082 6.662904 7.476448 9.249026 11.191674 46 H 5.522597 4.943028 4.327295 5.919800 9.460128 47 H 9.684785 8.462180 8.848575 10.690271 13.295983 48 H 7.829839 7.198102 6.429700 8.000178 11.895222 41 42 43 44 45 41 H 0.000000 42 H 6.132306 0.000000 43 H 10.429063 7.498137 0.000000 44 H 5.515678 4.167306 9.335119 0.000000 45 H 11.601649 9.297488 2.271390 10.386962 0.000000 46 H 8.400227 7.998596 4.771092 7.636551 4.294261 47 H 13.148881 11.253743 4.707460 11.654964 2.462722 48 H 10.447394 10.229975 6.321837 9.306572 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618528 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461901141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1617 973. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000405 -0.000003112 -0.000001971 2 9 0.000000264 -0.000002411 -0.000000592 3 9 -0.000000092 0.000001235 -0.000000300 4 8 -0.000000182 0.000001418 0.000000551 5 7 -0.000000043 -0.000001125 0.000002823 6 7 -0.000000057 -0.000000252 -0.000001347 7 7 -0.000000190 0.000000330 0.000003676 8 7 -0.000000223 -0.000001271 0.000004741 9 7 -0.000000215 0.000002736 0.000000085 10 6 0.000000037 -0.000000036 0.000000116 11 6 0.000000225 -0.000000442 -0.000001568 12 6 0.000000063 -0.000001423 0.000001285 13 6 -0.000000010 0.000000369 -0.000000038 14 6 0.000000082 0.000001048 -0.000002799 15 6 0.000000122 -0.000001071 -0.000001580 16 6 0.000000061 -0.000000887 -0.000000310 17 6 -0.000000213 0.000001912 0.000000155 18 6 0.000000298 -0.000001118 -0.000001288 19 6 0.000000064 -0.000000625 -0.000000492 20 6 -0.000000253 0.000002220 0.000000126 21 6 -0.000000069 -0.000002000 0.000003460 22 6 0.000000327 -0.000002741 -0.000001491 23 6 -0.000000038 0.000000957 -0.000000186 24 6 0.000000130 -0.000000276 -0.000001045 25 6 -0.000000326 0.000000057 0.000004768 26 6 0.000000234 -0.000001106 -0.000001266 27 6 -0.000000074 0.000001325 -0.000000507 28 6 0.000000101 -0.000000300 -0.000001059 29 6 -0.000000108 0.000002088 -0.000000168 30 6 -0.000000035 0.000001273 -0.000000436 31 6 -0.000000378 0.000002038 -0.000000045 32 1 0.000000285 -0.000001409 -0.000002146 33 1 0.000000001 -0.000001393 0.000001532 34 1 0.000000190 -0.000002556 0.000000791 35 1 -0.000000034 0.000001983 -0.000002396 36 1 0.000000047 0.000001481 -0.000002900 37 1 0.000000190 0.000000675 -0.000004047 38 1 -0.000000236 0.000001549 0.000001730 39 1 -0.000000285 0.000002877 0.000000449 40 1 0.000000208 -0.000001612 -0.000000705 41 1 -0.000000329 0.000003438 0.000000301 42 1 0.000000099 -0.000003116 0.000002936 43 1 0.000000469 -0.000003689 -0.000001622 44 1 -0.000000469 0.000001021 0.000005756 45 1 0.000000318 -0.000002358 -0.000001710 46 1 -0.000000176 0.000001927 -0.000000320 47 1 0.000000141 -0.000000961 -0.000001179 48 1 -0.000000332 0.000003330 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005756 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 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= 1.50D-11 DEPred=-8.96D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.86616900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 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0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000011 0.000004 NO Predicted change in Energy=-4.016729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560139 2.611997 2 9 0 -3.552214 -0.911051 1.745652 3 9 0 -6.943068 -0.983034 -1.477825 4 8 0 -0.785008 0.298156 -1.230218 5 7 0 -2.192996 2.003639 0.779044 6 7 0 1.566535 -1.041453 0.239803 7 7 0 -1.985888 2.739953 -0.332003 8 7 0 -3.815967 3.469094 0.763808 9 7 0 8.688786 0.796548 -1.724872 10 6 0 -1.505402 -0.183535 -0.122286 11 6 0 -0.868993 -1.543423 0.285276 12 6 0 -1.379020 0.831670 1.039070 13 6 0 -2.976899 -0.398777 -0.489389 14 6 0 -0.780938 -2.493018 -0.912075 15 6 0 0.495681 -1.356660 0.897383 16 6 0 -3.934028 -0.757218 0.457700 17 6 0 -3.423576 -0.245633 -1.802506 18 6 0 2.664848 -0.936500 1.069391 19 6 0 -5.270647 -0.959330 0.161948 20 6 0 -4.756594 -0.439893 -2.153069 21 6 0 -3.293495 2.441114 1.410290 22 6 0 2.410086 -1.179607 2.391552 23 6 0 -5.655593 -0.793370 -1.159935 24 6 0 3.969126 -0.574433 0.483272 25 6 0 -2.982731 3.607689 -0.296055 26 6 0 5.153923 -0.667978 1.225183 27 6 0 4.027212 -0.127155 -0.842735 28 6 0 6.370071 -0.314243 0.662850 29 6 0 5.239230 0.227558 -1.415869 30 6 0 6.414223 0.135983 -0.662050 31 6 0 7.674204 0.501927 -1.251101 32 1 0 -1.523719 -1.975478 1.049576 33 1 0 -0.333128 1.138593 1.117558 34 1 0 -1.706395 0.406841 1.987949 35 1 0 -0.117198 -2.072640 -1.668218 36 1 0 -1.769023 -2.648644 -1.351146 37 1 0 -0.384574 -3.459301 -0.593096 38 1 0 -1.019293 1.235632 -1.346939 39 1 0 -2.698130 0.024377 -2.560900 40 1 0 -5.980149 -1.232975 0.932550 41 1 0 -5.100864 -0.321988 -3.173295 42 1 0 -3.660557 1.989007 2.321227 43 1 0 3.088545 -1.148525 3.231061 44 1 0 -3.105078 4.364416 -1.057428 45 1 0 5.132269 -1.031630 2.246817 46 1 0 3.108925 -0.060080 -1.414173 47 1 0 7.285539 -0.389709 1.238667 48 1 0 5.282111 0.576037 -2.441663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536142 4.239742 6.294796 0.000000 5 N 4.972927 3.358158 6.047880 2.988015 0.000000 6 N 2.561387 5.337245 8.681417 3.079816 4.868002 7 N 5.886506 4.483287 6.304536 2.865532 1.348880 8 N 7.040618 4.496583 5.884312 4.818475 2.186739 9 N 9.346855 12.837544 15.734764 9.499782 11.231200 10 C 3.803252 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818172 12 C 3.568439 2.873866 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827548 14 C 3.954436 4.152843 6.369614 2.809250 5.007366 15 C 1.745486 4.159757 7.817685 2.984169 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279754 17 C 6.216640 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253786 9.939946 4.325978 5.685717 19 C 6.529118 2.337405 2.342309 4.862135 4.316471 20 C 7.368810 4.107621 2.351941 4.143653 4.597843 21 C 5.815128 3.378819 5.778009 4.225761 1.341996 22 C 1.715946 6.003193 10.123844 5.050706 5.824226 23 C 7.474330 3.588939 1.339634 4.991889 4.855149 24 C 3.982024 7.633968 11.094540 5.128279 6.686231 25 C 7.007663 4.991182 6.177020 4.081134 2.086264 26 C 4.701166 8.725067 12.399302 6.498716 7.830313 27 C 4.971843 8.047481 11.021929 4.846494 6.772108 28 C 6.076209 9.999019 13.500720 7.426567 8.871990 29 C 6.289652 9.411755 12.242457 6.027511 7.950477 30 C 6.757455 10.306462 13.428883 7.223437 8.924635 31 C 8.191468 11.705106 14.694256 8.461693 10.185199 32 H 2.791068 2.394226 6.061522 3.303417 4.044069 33 H 3.269987 3.867565 7.411384 2.534281 2.078943 34 H 3.209277 2.280920 6.431647 3.349234 2.061067 35 H 4.397437 4.980274 6.914911 2.501697 5.187878 36 H 4.821217 3.973557 5.437007 3.109106 5.134316 37 H 3.894867 4.690124 7.066009 3.832070 5.915815 38 H 5.159946 4.537406 6.326983 0.973331 2.547002 39 H 6.416320 4.488972 4.495267 2.346423 3.915081 40 H 6.945648 2.580628 2.607603 5.831931 4.984151 41 H 8.321791 5.190506 2.589462 4.773545 5.430029 42 H 5.669815 2.958608 5.834441 4.872425 2.128915 43 H 2.452484 6.809003 11.083062 6.082789 6.621420 44 H 7.964789 5.990638 6.595613 4.684768 3.126946 45 H 4.427668 8.699768 12.636815 6.990871 8.063915 46 H 4.900806 7.421551 10.094476 3.914702 6.097500 47 H 6.778661 10.862123 14.497745 8.467720 9.786828 48 H 7.115449 9.888900 12.361824 6.193122 8.263670 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613452 10.939177 13.027083 0.000000 10 C 3.209973 2.970123 4.411981 10.365824 0.000000 11 C 2.487135 4.469430 5.834294 10.043272 1.555770 12 C 3.581021 2.426866 3.601456 10.440371 1.547696 13 C 4.646240 3.295224 4.151502 11.791668 1.531796 14 C 2.990734 5.401146 6.896867 10.057711 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512210 4.080329 4.239028 12.904001 2.561976 17 C 5.450281 3.625334 4.532013 12.157363 2.550762 18 C 1.380407 6.091762 7.842424 6.862885 4.402049 19 C 6.838119 4.971753 4.699922 14.195386 3.854831 20 C 6.787464 4.593964 4.967206 13.508900 3.841881 21 C 6.092471 2.198801 1.321991 12.494355 3.526308 22 C 2.315316 6.488859 7.938747 7.763518 4.758422 23 C 7.360702 5.161063 5.025297 14.443275 4.321192 24 C 2.459639 6.863819 8.777043 5.388013 5.521770 25 C 6.526675 1.322102 1.355286 12.090011 4.072601 26 C 3.738958 8.063233 9.888739 4.831451 6.811531 27 C 2.839500 6.681208 8.776643 4.833391 5.579610 28 C 4.876655 8.952089 10.866426 3.508777 7.915592 29 C 4.223780 7.725880 9.861802 3.509797 6.879855 30 C 5.069494 8.800651 10.853547 2.596070 7.944425 31 C 6.473673 9.958458 12.036942 1.157859 9.274117 32 H 3.328334 4.935347 5.914341 10.939696 2.141181 33 H 3.021882 2.719779 4.205537 9.465271 2.158578 34 H 3.983170 3.302077 3.914871 11.045212 2.200463 35 H 2.745696 5.332778 7.092705 9.261793 2.808155 36 H 4.029905 5.488411 6.788942 11.017023 2.767012 37 H 3.216604 6.408052 7.849733 10.085586 3.494075 38 H 3.793332 2.056060 4.155117 9.725350 1.936520 39 H 5.212225 3.584637 4.916230 11.443647 2.722621 40 H 7.580833 5.773853 5.178959 15.045216 4.715652 41 H 7.524697 5.210710 5.614628 13.910554 4.717539 42 H 6.390501 3.226154 2.154151 13.049872 3.916043 43 H 3.357917 7.318850 8.664989 7.727049 5.768925 44 H 7.261556 2.101834 2.150317 12.339790 4.910938 45 H 4.091780 8.458328 10.125550 5.636077 7.098633 46 H 2.465298 5.913408 8.071729 5.653778 4.793352 47 H 5.842046 9.910658 11.762622 3.486958 8.898052 48 H 4.859222 7.871278 10.070743 3.488245 7.212960 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851138 4.491656 17 C 3.545277 3.662697 1.395439 3.581500 4.887162 18 C 3.670317 4.413640 5.877777 4.268770 2.216170 19 C 4.441951 4.372846 2.449436 4.864485 5.826601 20 C 4.719825 4.818156 2.436562 4.643407 6.142646 21 C 4.797958 2.528503 3.431325 6.004330 5.389249 22 C 3.914220 4.497973 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938172 5.557760 7.015995 5.309526 3.584437 25 C 5.598195 3.472856 4.011132 6.515060 6.178058 26 C 6.158356 6.705440 8.313994 6.566674 4.720271 27 C 5.220254 5.804127 7.018277 5.359144 4.124489 28 C 7.352380 7.842389 9.418103 7.639658 5.970770 29 C 6.583362 7.084695 8.291890 6.625538 5.510185 30 C 7.534127 8.007023 9.407920 7.664495 6.299917 31 C 8.917967 9.344222 10.716225 8.976306 7.720203 32 H 1.095213 2.810894 2.639343 2.160474 2.117563 33 H 2.858856 1.092818 3.454752 4.184321 2.638501 34 H 2.721005 1.089966 2.898345 4.204259 3.024634 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761482 3.748613 39 H 3.728868 3.918106 2.132587 3.568126 4.905855 40 H 5.161323 5.044254 3.425975 5.658812 6.477106 41 H 5.600210 5.738211 3.423518 5.337438 6.997305 42 H 4.941254 2.861602 3.750795 6.231774 5.522240 43 H 4.949314 5.355851 7.154963 5.826331 3.494613 44 H 6.457979 4.455881 4.798657 7.242041 7.036864 45 H 6.334408 6.879493 8.581721 6.861506 4.839894 46 H 4.572993 5.191846 6.164998 4.615443 3.722023 47 H 8.290742 8.752496 10.406916 8.609160 6.866851 48 H 7.054388 7.520075 8.542417 6.965579 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398094 4.190178 6.857575 4.126803 4.810238 22 C 6.645749 7.245277 1.368252 8.000832 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744993 1.475048 9.253367 9.116281 25 C 4.530511 4.160748 7.376263 5.128546 4.793538 26 C 9.120737 9.105974 2.508359 10.482701 10.472963 27 C 8.091320 7.513284 2.483405 9.388935 8.886508 28 C 10.315657 10.099416 3.779041 11.669334 11.478147 29 C 9.414282 8.684330 3.762843 10.693723 10.045170 30 C 10.446911 9.911032 4.266839 11.764985 11.284587 31 C 11.800699 11.136589 5.705033 13.103479 12.499012 32 H 2.764790 3.838775 4.315549 3.982451 4.802753 33 H 4.122620 4.471434 3.646395 5.449180 5.723257 34 H 2.942625 4.212123 4.664342 4.231382 5.212360 35 H 4.562680 3.779963 4.065108 5.580950 4.942159 36 H 3.396566 2.952242 5.333822 4.171883 3.800952 37 H 4.583017 4.585397 4.292711 5.540186 5.537589 38 H 3.965331 2.860465 4.912200 5.016832 4.174283 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330056 4.696270 7.080709 3.993440 5.207703 43 H 7.560502 8.280081 2.212983 8.906815 9.541343 44 H 5.404989 4.680719 8.118813 5.875273 5.197049 45 H 9.245214 9.498278 2.735607 10.610023 10.839684 46 H 7.320730 6.546663 2.670843 8.573799 7.909273 47 H 11.252718 11.133491 4.656009 12.615134 12.510769 48 H 9.753005 8.767705 4.633070 10.977106 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758933 8.821417 0.000000 24 C 7.918241 2.537394 9.766435 0.000000 25 C 2.090236 7.695707 5.221091 8.150203 0.000000 26 C 9.003310 3.025032 11.070236 1.401045 9.316686 27 C 8.078668 3.766081 9.710879 1.400617 7.961610 28 C 10.076466 4.406670 12.172456 2.421670 10.187049 29 C 9.257127 4.947789 10.945545 2.421382 8.959906 30 C 10.190584 5.204649 12.115776 2.791944 10.024442 31 C 11.451370 6.618717 13.392893 4.230155 11.141281 32 H 4.771636 4.231918 4.832359 5.696926 5.925470 33 H 3.247464 3.810818 6.103121 4.673988 3.887819 34 H 2.644020 4.430026 5.190938 5.953023 4.134143 35 H 6.319814 4.864813 5.706899 4.855057 6.508475 36 H 5.987919 5.799208 4.310919 6.371326 6.459722 37 H 6.876792 4.681373 5.933981 5.332517 7.535317 38 H 3.771935 5.618748 5.064295 5.613406 3.253629 39 H 4.686728 7.215970 3.373129 7.353764 4.248605 40 H 4.576601 8.516313 2.162656 9.981162 5.824604 41 H 5.648944 9.387087 2.140922 9.782582 5.311060 42 H 1.081176 6.848195 4.882650 8.255990 3.151150 43 H 7.545273 1.079838 9.791166 2.941997 8.480715 44 H 3.134362 8.546853 5.754858 8.764151 1.080414 45 H 9.151679 2.730042 11.315507 2.161486 9.687245 46 H 7.431321 4.028058 8.798813 2.145880 7.197985 47 H 10.952578 5.071797 13.167730 3.406368 11.125284 48 H 9.584210 5.889888 11.097363 3.406282 9.061025 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806709 6.148981 8.075963 7.527898 8.390402 33 H 5.777803 4.945446 6.873891 6.188652 7.049750 34 H 6.985772 6.416556 8.216152 7.736913 8.546361 35 H 6.174914 4.652147 7.114106 5.834887 6.967772 36 H 7.647725 6.341351 8.703474 7.575773 8.671477 37 H 6.463171 5.534381 7.556059 6.774737 7.691194 38 H 6.953283 5.251536 7.813071 6.339564 7.545559 39 H 8.744627 6.943002 9.630135 8.022098 9.308762 40 H 11.152238 10.223588 12.387282 11.555202 12.571287 41 H 11.163645 9.422911 12.095388 10.502765 11.794630 42 H 9.271243 8.578497 10.424427 9.811973 10.669341 43 H 2.918948 4.303499 4.249723 5.302170 5.278864 44 H 9.937123 8.431482 10.706431 9.320384 10.423678 45 H 1.084642 3.403609 2.134419 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395456 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374561 3.334601 0.000000 34 H 9.924522 2.566974 1.782948 0.000000 35 H 8.216346 3.061723 4.256664 4.694777 0.000000 36 H 9.955434 2.505353 4.743359 4.526529 1.777876 37 H 9.003789 2.489528 4.906079 4.832811 1.774882 38 H 8.724930 4.038434 2.560075 3.504352 3.444075 39 H 10.465608 4.291177 4.512844 4.671385 3.443192 40 H 13.936269 4.519378 6.127594 4.697641 6.468634 41 H 12.945116 5.776040 6.578451 6.220294 5.492446 42 H 11.977051 4.679778 3.639204 2.536350 6.705822 43 H 6.621332 5.168724 4.626624 5.191912 5.927370 44 H 11.452042 6.865451 4.777050 5.185850 7.122934 45 H 4.587882 6.828353 5.987960 6.993107 6.630846 46 H 4.602632 5.585713 4.437816 5.914369 3.810880 47 H 2.673017 8.952845 7.771387 9.058189 8.129130 48 H 2.673021 8.063392 6.671989 8.275827 6.063518 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797243 0.000000 39 H 3.077626 4.621775 2.399860 0.000000 40 H 4.995294 6.212454 5.991676 4.955479 0.000000 41 H 4.453618 6.224431 4.735079 2.503623 4.296627 42 H 6.210639 6.993526 4.582499 5.349878 4.205960 43 H 6.844191 5.659189 6.596713 8.270920 9.355827 44 H 7.145231 8.296222 3.771420 4.611071 6.599760 45 H 7.949083 6.662902 7.476448 9.249024 11.191679 46 H 5.522591 4.943016 4.327306 5.919797 9.460130 47 H 9.684783 8.462174 8.848578 10.690268 13.295987 48 H 7.829833 7.198089 6.429711 8.000175 11.895224 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429063 7.498153 0.000000 44 H 5.515654 4.167306 9.335129 0.000000 45 H 11.601647 9.297504 2.271389 10.386975 0.000000 46 H 8.400222 7.998616 4.771093 7.636575 4.294261 47 H 13.148877 11.253766 4.707461 11.654985 2.462722 48 H 10.447387 10.230002 6.321839 9.306604 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464814186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2824 2479. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 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 0.000000314 -0.000003125 -0.000001790 2 9 0.000000215 -0.000002408 -0.000000560 3 9 -0.000000157 0.000001227 -0.000000321 4 8 -0.000000166 0.000001320 0.000000522 5 7 -0.000000074 -0.000001179 0.000002867 6 7 0.000000077 -0.000000196 -0.000001322 7 7 -0.000000421 0.000000129 0.000003561 8 7 -0.000000080 -0.000001122 0.000004757 9 7 -0.000000273 0.000002772 0.000000121 10 6 0.000000090 -0.000000068 0.000000160 11 6 0.000000130 -0.000000399 -0.000001620 12 6 0.000000081 -0.000001393 0.000001280 13 6 -0.000000131 0.000000322 -0.000000094 14 6 0.000000073 0.000001026 -0.000002823 15 6 0.000000385 -0.000001084 -0.000001671 16 6 0.000000175 -0.000000860 -0.000000313 17 6 -0.000000242 0.000001911 0.000000142 18 6 0.000000126 -0.000001145 -0.000001400 19 6 -0.000000043 -0.000000625 -0.000000562 20 6 -0.000000201 0.000002237 0.000000111 21 6 0.000000047 -0.000002068 0.000003418 22 6 0.000000370 -0.000002749 -0.000001528 23 6 0.000000057 0.000000959 -0.000000106 24 6 0.000000065 -0.000000269 -0.000001037 25 6 -0.000000339 0.000000263 0.000004813 26 6 0.000000188 -0.000001162 -0.000001235 27 6 -0.000000159 0.000001332 -0.000000499 28 6 0.000000089 -0.000000381 -0.000000899 29 6 -0.000000270 0.000002120 -0.000000205 30 6 -0.000000089 0.000001277 -0.000000401 31 6 -0.000000066 0.000002077 -0.000000212 32 1 0.000000281 -0.000001423 -0.000002141 33 1 0.000000013 -0.000001384 0.000001571 34 1 0.000000174 -0.000002590 0.000000792 35 1 -0.000000020 0.000001992 -0.000002391 36 1 0.000000061 0.000001497 -0.000002874 37 1 0.000000198 0.000000680 -0.000004047 38 1 -0.000000236 0.000001571 0.000001747 39 1 -0.000000276 0.000002862 0.000000469 40 1 0.000000223 -0.000001614 -0.000000663 41 1 -0.000000329 0.000003432 0.000000301 42 1 0.000000092 -0.000003096 0.000002944 43 1 0.000000459 -0.000003664 -0.000001632 44 1 -0.000000465 0.000001045 0.000005776 45 1 0.000000332 -0.000002385 -0.000001749 46 1 -0.000000136 0.000001945 -0.000000298 47 1 0.000000195 -0.000000986 -0.000001165 48 1 -0.000000334 0.000003381 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005776 RMS 0.000001583 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 0.000000059 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= -1.50D-11 DEPred=-4.02D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.32996117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 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A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 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D85 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95439 0.00000 0.00000 0.00007 0.00007 -2.95432 D90 0.18738 0.00000 0.00000 0.00007 0.00007 0.18745 D91 0.19607 0.00000 0.00000 0.00008 0.00008 0.19615 D92 -2.94534 0.00000 0.00000 0.00008 0.00008 -2.94526 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11944 D105 3.13464 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000046 0.000004 NO Predicted change in Energy=-3.787085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560134 2.612001 2 9 0 -3.552213 -0.911040 1.745661 3 9 0 -6.943077 -0.983043 -1.477805 4 8 0 -0.785012 0.298127 -1.230232 5 7 0 -2.192981 2.003640 0.779016 6 7 0 1.566531 -1.041463 0.239803 7 7 0 -1.985873 2.739940 -0.332041 8 7 0 -3.815920 3.469131 0.763789 9 7 0 8.688774 0.796592 -1.724852 10 6 0 -1.505403 -0.183549 -0.122293 11 6 0 -0.868997 -1.543436 0.285280 12 6 0 -1.379014 0.831667 1.039053 13 6 0 -2.976904 -0.398790 -0.489388 14 6 0 -0.780942 -2.493038 -0.912065 15 6 0 0.495677 -1.356669 0.897385 16 6 0 -3.934030 -0.757217 0.457709 17 6 0 -3.423584 -0.245657 -1.802505 18 6 0 2.664842 -0.936503 1.069392 19 6 0 -5.270651 -0.959328 0.161963 20 6 0 -4.756604 -0.439916 -2.153061 21 6 0 -3.293461 2.441144 1.410273 22 6 0 2.410081 -1.179602 2.391554 23 6 0 -5.655600 -0.793380 -1.159920 24 6 0 3.969119 -0.574430 0.483275 25 6 0 -2.982697 3.607697 -0.296087 26 6 0 5.153925 -0.668051 1.225162 27 6 0 4.027195 -0.127072 -0.842705 28 6 0 6.370073 -0.314305 0.662834 29 6 0 5.239211 0.227653 -1.415834 30 6 0 6.414213 0.136006 -0.662037 31 6 0 7.674194 0.501961 -1.251084 32 1 0 -1.523723 -1.975485 1.049582 33 1 0 -0.333120 1.138583 1.117539 34 1 0 -1.706392 0.406849 1.987936 35 1 0 -0.117201 -2.072667 -1.668210 36 1 0 -1.769028 -2.648663 -1.351137 37 1 0 -0.384583 -3.459321 -0.593079 38 1 0 -1.019292 1.235603 -1.346961 39 1 0 -2.698139 0.024341 -2.560903 40 1 0 -5.980151 -1.232963 0.932571 41 1 0 -5.100877 -0.322021 -3.173287 42 1 0 -3.660521 1.989053 2.321219 43 1 0 3.088540 -1.148505 3.231063 44 1 0 -3.105039 4.364421 -1.057465 45 1 0 5.132278 -1.031773 2.246771 46 1 0 3.108900 -0.059941 -1.414125 47 1 0 7.285548 -0.389829 1.238632 48 1 0 5.282084 0.576196 -2.441607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536143 4.239744 6.294796 0.000000 5 N 4.972924 3.358166 6.047887 2.988014 0.000000 6 N 2.561388 5.337243 8.681418 3.079815 4.867990 7 N 5.886504 4.483294 6.304542 2.865530 1.348880 8 N 7.040612 4.496611 5.884361 4.818484 2.186739 9 N 9.346852 12.837533 15.734768 9.499776 11.231158 10 C 3.803250 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349564 2.386459 3.818174 12 C 3.568436 2.873868 6.370757 2.405651 1.450408 13 C 4.986775 2.364070 4.129026 2.416388 2.827552 14 C 3.954436 4.152851 6.369620 2.809244 5.007367 15 C 1.745487 4.159756 7.817685 2.984170 4.305179 16 C 5.219132 1.352134 3.584909 3.725482 3.279760 17 C 6.216638 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253780 9.939945 4.325977 5.685702 19 C 6.529112 2.337405 2.342309 4.862135 4.316479 20 C 7.368807 4.107621 2.351941 4.143653 4.597848 21 C 5.815122 3.378842 5.778040 4.225766 1.341995 22 C 1.715946 6.003187 10.123840 5.050707 5.824215 23 C 7.474325 3.588939 1.339635 4.991889 4.855155 24 C 3.982023 7.633961 11.094540 5.128277 6.686208 25 C 7.007659 4.991199 6.177052 4.081140 2.086264 26 C 4.701166 8.725068 12.399303 6.498726 7.830326 27 C 4.971840 8.047464 11.021929 4.846474 6.772038 28 C 6.076209 9.999018 13.500723 7.426575 8.871993 29 C 6.289649 9.411738 12.242458 6.027494 7.950407 30 C 6.757452 10.306453 13.428886 7.223432 8.924600 31 C 8.191466 11.705096 14.694259 8.461687 10.185160 32 H 2.791068 2.394231 6.061520 3.303417 4.044076 33 H 3.269981 3.867564 7.411386 2.534285 2.078943 34 H 3.209275 2.280917 6.431643 3.349234 2.061067 35 H 4.397436 4.980282 6.914921 2.501692 5.187876 36 H 4.821218 3.973568 5.437014 3.109096 5.134317 37 H 3.894870 4.690131 7.066013 3.832065 5.915817 38 H 5.159946 4.537408 6.326985 0.973331 2.546999 39 H 6.416318 4.488973 4.495267 2.346423 3.915082 40 H 6.945640 2.580626 2.607604 5.831931 4.984159 41 H 8.321788 5.190506 2.589462 4.773545 5.430033 42 H 5.669809 2.958638 5.834477 4.872432 2.128915 43 H 2.452485 6.808995 11.083057 6.082788 6.621406 44 H 7.964785 5.990656 6.595650 4.684775 3.126946 45 H 4.427669 8.699775 12.636813 6.990888 8.063960 46 H 4.900802 7.421526 10.094475 3.914663 6.097391 47 H 6.778661 10.862127 14.497748 8.467734 9.786851 48 H 7.115444 9.888878 12.361825 6.193094 8.263571 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939132 13.027018 0.000000 10 C 3.209970 2.970124 4.411995 10.365815 0.000000 11 C 2.487135 4.469430 5.834308 10.043274 1.555770 12 C 3.581012 2.426867 3.601458 10.440343 1.547695 13 C 4.646240 3.295227 4.151531 11.791665 1.531797 14 C 2.990736 5.401143 6.896886 10.057725 2.546040 15 C 1.295568 4.944874 6.472716 8.867892 2.533826 16 C 5.512209 4.080335 4.239063 12.903995 2.561977 17 C 5.450282 3.625337 4.532046 12.157366 2.550763 18 C 1.380407 6.091748 7.842403 6.862884 4.402045 19 C 6.838118 4.971759 4.699966 14.195383 3.854832 20 C 6.787465 4.593968 4.967247 13.508905 3.841881 21 C 6.092460 2.198801 1.321991 12.494300 3.526319 22 C 2.315317 6.488851 7.938729 7.763514 4.758420 23 C 7.360703 5.161069 5.025343 14.443277 4.321192 24 C 2.459640 6.863797 8.777010 5.388013 5.521765 25 C 6.526664 1.322102 1.355286 12.089952 4.072610 26 C 3.738953 8.063250 9.888744 4.831451 6.811536 27 C 2.839507 6.681131 8.776557 4.833390 5.579590 28 C 4.876651 8.952095 10.866417 3.508777 7.915595 29 C 4.223786 7.725803 9.861711 3.509797 6.879837 30 C 5.069495 8.800615 10.853494 2.596070 7.944417 31 C 6.473674 9.958417 12.036882 1.157859 9.274109 32 H 3.328334 4.935352 5.914363 10.939698 2.141182 33 H 3.021869 2.719783 4.205531 9.465237 2.158579 34 H 3.983165 3.302077 3.914870 11.045188 2.200461 35 H 2.745696 5.332773 7.092720 9.261806 2.808155 36 H 4.029905 5.488408 6.788968 11.017036 2.767009 37 H 3.216609 6.408050 7.849752 10.085609 3.494074 38 H 3.793327 2.056057 4.155122 9.725333 1.936520 39 H 5.212226 3.584638 4.916258 11.443651 2.722620 40 H 7.580831 5.773860 5.179002 15.045210 4.715652 41 H 7.524699 5.210713 5.614670 13.910562 4.717539 42 H 6.390492 3.226154 2.154151 13.049818 3.916055 43 H 3.357917 7.318837 8.664962 7.727039 5.768921 44 H 7.261545 2.101835 2.150317 12.339726 4.910948 45 H 4.091769 8.458378 10.125593 5.636078 7.098645 46 H 2.465313 5.913286 8.071604 5.653777 4.793319 47 H 5.842041 9.910686 11.762637 3.486958 8.898061 48 H 4.859230 7.871166 10.070617 3.488244 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859986 2.489017 0.000000 16 C 3.168959 3.064412 1.393396 3.851145 4.491655 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413629 5.877774 4.268771 2.216169 19 C 4.441953 4.372847 2.449437 4.864493 5.826600 20 C 4.719825 4.818156 2.436562 4.643411 6.142647 21 C 4.797969 2.528503 3.431347 6.004345 5.389249 22 C 3.914220 4.497966 6.158660 4.777201 2.434920 23 C 5.055962 5.075968 2.789396 5.168419 6.510608 24 C 4.938172 5.557744 7.015992 5.309530 3.584436 25 C 5.598204 3.472859 4.011152 6.515069 6.178058 26 C 6.158350 6.705451 8.313998 6.566656 4.720266 27 C 5.220262 5.804075 7.018266 5.359178 4.124493 28 C 7.352377 7.842393 9.418106 7.639647 5.970767 29 C 6.583369 7.084646 8.291880 6.625571 5.510188 30 C 7.534128 8.006999 9.407916 7.664506 6.299917 31 C 8.917969 9.344196 10.716222 8.976318 7.720203 32 H 1.095212 2.810899 2.639343 2.160473 2.117563 33 H 2.858853 1.092818 3.454753 4.184317 2.638494 34 H 2.721007 1.089966 2.898342 4.204261 3.024633 35 H 2.159029 4.166125 3.517014 1.090422 2.733231 36 H 2.170125 4.240025 2.695089 1.092390 3.442962 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446554 2.690523 3.761477 3.748612 39 H 3.728867 3.918106 2.132587 3.568124 4.905855 40 H 5.161324 5.044254 3.425975 5.658820 6.477105 41 H 5.600210 5.738211 3.423518 5.337441 6.997306 42 H 4.941268 2.861603 3.750818 6.231793 5.522241 43 H 4.949314 5.355840 7.154958 5.826335 3.494613 44 H 6.457988 4.455884 4.798677 7.242051 7.036864 45 H 6.334394 6.879529 8.581728 6.861466 4.839883 46 H 4.573008 5.191765 6.164979 4.615506 3.722031 47 H 8.290735 8.752515 10.406923 8.609138 6.866846 48 H 7.054400 7.520006 8.542402 6.965629 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767126 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398120 4.190200 6.857556 4.126834 4.810264 22 C 6.645744 7.245276 1.368252 8.000828 8.518335 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253364 9.116282 25 C 4.530532 4.160771 7.376245 5.128573 4.793565 26 C 9.120738 9.105978 2.508359 10.482701 10.472966 27 C 8.091308 7.513280 2.483405 9.388927 8.886508 28 C 10.315657 10.099422 3.779041 11.669335 11.478152 29 C 9.414270 8.684328 3.762842 10.693717 10.045171 30 C 10.446905 9.911034 4.266838 11.764982 11.284591 31 C 11.800694 11.136591 5.705032 13.103476 12.499017 32 H 2.764791 3.838773 4.315548 3.982451 4.802751 33 H 4.122619 4.471436 3.646379 5.449181 5.723259 34 H 2.942621 4.212120 4.664334 4.231378 5.212356 35 H 4.562689 3.779970 4.065107 5.580960 4.942167 36 H 3.396575 2.952241 5.333822 4.171893 3.800955 37 H 4.583022 4.585397 4.292716 5.540191 5.537591 38 H 3.965333 2.860467 4.912195 5.016834 4.174285 39 H 3.354144 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330088 4.696294 7.080690 3.993477 5.207732 43 H 7.560495 8.280078 2.212982 8.906809 9.541340 44 H 5.405012 4.680745 8.118795 5.875302 5.197081 45 H 9.245219 9.498284 2.735605 10.610024 10.839686 46 H 7.320712 6.546654 2.670844 8.573788 7.909270 47 H 11.252722 11.133499 4.656008 12.615137 12.510776 48 H 9.752989 8.767700 4.633069 10.977096 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826646 0.000000 23 C 4.758964 8.821414 0.000000 24 C 7.918212 2.537393 9.766434 0.000000 25 C 2.090236 7.695694 5.221121 8.150174 0.000000 26 C 9.003315 3.025035 11.070238 1.401045 9.316697 27 C 8.078592 3.766074 9.710876 1.400616 7.961525 28 C 10.076460 4.406671 12.172459 2.421670 10.187048 29 C 9.257047 4.947783 10.945543 2.421382 8.959817 30 C 10.190538 5.204645 12.115777 2.791944 10.024395 31 C 11.451319 6.618713 13.392895 4.230154 11.141227 32 H 4.771654 4.231918 4.832358 5.696926 5.925484 33 H 3.247457 3.810806 6.103122 4.673966 3.887817 34 H 2.644019 4.430021 5.190933 5.953011 4.134144 35 H 6.319824 4.864813 5.706909 4.855060 6.508482 36 H 5.987939 5.799209 4.310926 6.371329 6.459735 37 H 6.876807 4.681378 5.933984 5.332527 7.535327 38 H 3.771937 5.618746 5.064297 5.613397 3.253633 39 H 4.686745 7.215970 3.373129 7.353766 4.248624 40 H 4.576632 8.516306 2.162657 9.981157 5.824631 41 H 5.648969 9.387086 2.140922 9.782585 5.311088 42 H 1.081176 6.848177 4.882684 8.255961 3.151150 43 H 7.545249 1.079838 9.791161 2.941993 8.480694 44 H 3.134362 8.546839 5.754891 8.764122 1.080414 45 H 9.151719 2.730050 11.315507 2.161486 9.687293 46 H 7.431210 4.028050 8.798808 2.145881 7.197857 47 H 10.952593 5.071800 13.167734 3.406368 11.125306 48 H 9.584101 5.889880 11.097360 3.406282 9.060898 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148989 8.075958 7.527906 8.390403 33 H 5.777817 4.945380 6.873895 6.188590 7.049720 34 H 6.985785 6.416512 8.216158 7.736871 8.546341 35 H 6.174894 4.652184 7.114093 5.834921 6.967782 36 H 7.647707 6.341382 8.703463 7.575803 8.671487 37 H 6.463146 5.534436 7.556045 6.774788 7.691213 38 H 6.953296 5.251494 7.813079 6.339525 7.545545 39 H 8.744633 6.943000 9.630142 8.022097 9.308766 40 H 11.152237 10.223579 12.387280 11.555193 12.571281 41 H 11.163649 9.422914 12.095395 10.502771 11.794637 42 H 9.271246 8.578425 10.424419 9.811897 10.669296 43 H 2.918954 4.303486 4.249724 5.302156 5.278855 44 H 9.937134 8.431392 10.706430 9.320289 10.423628 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374529 3.334602 0.000000 34 H 9.924500 2.566981 1.782948 0.000000 35 H 8.216358 3.061723 4.256659 4.694777 0.000000 36 H 9.955445 2.505353 4.743356 4.526531 1.777876 37 H 9.003811 2.489527 4.906076 4.832814 1.774882 38 H 8.724914 4.038435 2.560079 3.504351 3.444070 39 H 10.465612 4.291173 4.512847 4.671382 3.443195 40 H 13.936263 4.519378 6.127593 4.697637 6.468644 41 H 12.945124 5.776037 6.578454 6.220289 5.492454 42 H 11.977001 4.679800 3.639196 2.536349 6.705836 43 H 6.621323 5.168725 4.626609 5.191904 5.927371 44 H 11.451984 6.865465 4.777050 5.185851 7.122941 45 H 4.587883 6.828338 5.988004 6.993143 6.630804 46 H 4.602632 5.585728 4.437712 5.914301 3.810951 47 H 2.673018 8.952837 7.771409 9.058208 8.129106 48 H 2.673021 8.063405 6.671905 8.275768 6.063571 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797239 0.000000 39 H 3.077618 4.621772 2.399862 0.000000 40 H 4.995306 6.212460 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296628 42 H 6.210665 6.993546 4.582502 5.349897 4.205998 43 H 6.844194 5.659198 6.596708 8.270919 9.355819 44 H 7.145244 8.296232 3.771425 4.611094 6.599789 45 H 7.949044 6.662844 7.476478 9.249030 11.191679 46 H 5.522647 4.943108 4.327230 5.919790 9.460117 47 H 9.684760 8.462142 8.848598 10.690277 13.295988 48 H 7.829881 7.198164 6.429651 8.000172 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132315 0.000000 43 H 10.429062 7.498127 0.000000 44 H 5.515688 4.167306 9.335108 0.000000 45 H 11.601648 9.297540 2.271415 10.387024 0.000000 46 H 8.400225 7.998515 4.771076 7.636440 4.294261 47 H 13.148884 11.253777 4.707468 11.655009 2.462724 48 H 10.447394 10.229901 6.321821 9.306467 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462220409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2417 919. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003346 -0.000001998 2 9 0.000000402 -0.000002374 -0.000000555 3 9 0.000000048 0.000001267 -0.000000242 4 8 -0.000000275 0.000001558 0.000000608 5 7 -0.000000128 -0.000001238 0.000002710 6 7 0.000000014 -0.000000333 -0.000001134 7 7 -0.000000170 0.000000289 0.000003732 8 7 -0.000000315 -0.000001715 0.000004636 9 7 -0.000000427 0.000002672 0.000000186 10 6 -0.000000060 0.000000188 -0.000000158 11 6 0.000000257 -0.000000385 -0.000001692 12 6 -0.000000052 -0.000001381 0.000001169 13 6 0.000000054 0.000000302 0.000000113 14 6 0.000000089 0.000000978 -0.000002835 15 6 -0.000000009 -0.000000871 -0.000001539 16 6 0.000000082 -0.000000897 -0.000000517 17 6 -0.000000148 0.000001885 0.000000256 18 6 0.000000408 -0.000001116 -0.000001121 19 6 0.000000225 -0.000000599 -0.000000374 20 6 -0.000000169 0.000002183 0.000000113 21 6 -0.000000065 -0.000001548 0.000003590 22 6 0.000000290 -0.000002533 -0.000001739 23 6 -0.000000376 0.000000930 -0.000000338 24 6 0.000000195 -0.000000439 -0.000000977 25 6 -0.000000091 0.000000101 0.000004952 26 6 0.000000154 -0.000001028 -0.000001471 27 6 0.000000032 0.000001367 -0.000000506 28 6 -0.000000088 -0.000000377 -0.000001002 29 6 -0.000000183 0.000002058 -0.000000113 30 6 -0.000000177 0.000001300 -0.000000494 31 6 0.000000044 0.000002149 -0.000000224 32 1 0.000000205 -0.000001438 -0.000002000 33 1 0.000000084 -0.000001427 0.000001492 34 1 0.000000146 -0.000002529 0.000000849 35 1 -0.000000054 0.000001998 -0.000002346 36 1 0.000000001 0.000001442 -0.000002946 37 1 0.000000186 0.000000632 -0.000004037 38 1 -0.000000246 0.000001479 0.000001725 39 1 -0.000000300 0.000002918 0.000000448 40 1 0.000000165 -0.000001605 -0.000000758 41 1 -0.000000355 0.000003438 0.000000296 42 1 0.000000109 -0.000003156 0.000002954 43 1 0.000000455 -0.000003738 -0.000001606 44 1 -0.000000487 0.000000997 0.000005729 45 1 0.000000318 -0.000002372 -0.000001574 46 1 -0.000000204 0.000001932 -0.000000310 47 1 0.000000166 -0.000000969 -0.000001176 48 1 -0.000000288 0.000003353 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005729 RMS 0.000001585 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 0.000000077 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= -1.05D-11 DEPred=-3.79D-11 R= 2.76D-01 Trust test= 2.76D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.78525817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401502D-03 Quartic linear search produced a step of -0.46721. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 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-0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13606 D3 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 0.00000 3.12611 D5 -2.89204 -0.00000 -0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 -0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 -0.00000 0.00000 0.00000 1.30980 D8 3.02887 -0.00000 -0.00001 -0.00000 -0.00001 3.02886 D9 0.01459 -0.00000 -0.00000 -0.00000 -0.00000 0.01459 D10 -1.02100 -0.00000 -0.00000 -0.00000 -0.00000 -1.02101 D11 1.05514 -0.00000 -0.00000 -0.00000 -0.00001 1.05513 D12 3.12547 0.00000 -0.00000 -0.00000 -0.00000 3.12547 D13 1.96441 -0.00000 -0.00001 -0.00001 -0.00002 1.96440 D14 -2.24263 -0.00000 -0.00001 -0.00001 -0.00002 -2.24265 D15 -0.17230 -0.00000 -0.00001 -0.00001 -0.00002 -0.17232 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 0.00000 -0.00000 3.12741 D18 -3.01885 0.00000 0.00001 0.00001 0.00001 -3.01884 D19 0.12905 0.00000 0.00001 0.00000 0.00001 0.12906 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D22 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 -0.00000 -0.00000 0.00000 -0.00000 -3.13458 D24 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 0.00000 0.00000 -0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 -0.00000 0.00000 -0.00000 -0.91947 D31 1.23168 -0.00000 -0.00000 0.00000 0.00000 1.23168 D32 -3.00159 0.00000 -0.00000 0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 -0.00000 0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 -0.00000 0.00000 0.00000 -0.83433 D35 1.21559 -0.00000 -0.00000 0.00000 -0.00000 1.21559 D36 1.17445 0.00000 -0.00000 0.00000 -0.00000 1.17444 D37 -2.95759 0.00000 -0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 0.00000 -0.00000 0.00000 0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94383 0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25888 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85172 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 0.00000 -0.83170 D46 -2.91218 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-0.00000 0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D86 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D89 -2.95432 0.00000 -0.00003 0.00000 -0.00003 -2.95436 D90 0.18745 0.00000 -0.00003 0.00000 -0.00003 0.18742 D91 0.19615 -0.00000 -0.00004 0.00000 -0.00004 0.19611 D92 -2.94526 -0.00000 -0.00004 0.00000 -0.00004 -2.94530 D93 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 -0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 -0.00000 0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.361531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560146 2.611997 2 9 0 -3.552209 -0.911041 1.745660 3 9 0 -6.943076 -0.983036 -1.477804 4 8 0 -0.785012 0.298138 -1.230230 5 7 0 -2.192983 2.003640 0.779025 6 7 0 1.566532 -1.041458 0.239802 7 7 0 -1.985875 2.739946 -0.332028 8 7 0 -3.815941 3.469110 0.763789 9 7 0 8.688779 0.796581 -1.724855 10 6 0 -1.505402 -0.183543 -0.122292 11 6 0 -0.868996 -1.543431 0.285276 12 6 0 -1.379013 0.831669 1.039057 13 6 0 -2.976902 -0.398783 -0.489388 14 6 0 -0.780941 -2.493030 -0.912072 15 6 0 0.495678 -1.356667 0.897383 16 6 0 -3.934028 -0.757215 0.457708 17 6 0 -3.423583 -0.245647 -1.802504 18 6 0 2.664845 -0.936504 1.069391 19 6 0 -5.270649 -0.959325 0.161963 20 6 0 -4.756603 -0.439905 -2.153060 21 6 0 -3.293474 2.441129 1.410275 22 6 0 2.410083 -1.179612 2.391552 23 6 0 -5.655599 -0.793373 -1.159919 24 6 0 3.969121 -0.574432 0.483275 25 6 0 -2.982711 3.607691 -0.296080 26 6 0 5.153924 -0.668021 1.225172 27 6 0 4.027202 -0.127105 -0.842716 28 6 0 6.370071 -0.314278 0.662843 29 6 0 5.239219 0.227616 -1.415846 30 6 0 6.414217 0.136000 -0.662039 31 6 0 7.674198 0.501952 -1.251087 32 1 0 -1.523722 -1.975482 1.049577 33 1 0 -0.333119 1.138587 1.117540 34 1 0 -1.706388 0.406847 1.987940 35 1 0 -0.117200 -2.072656 -1.668216 36 1 0 -1.769027 -2.648655 -1.351143 37 1 0 -0.384581 -3.459313 -0.593089 38 1 0 -1.019292 1.235615 -1.346954 39 1 0 -2.698140 0.024356 -2.560902 40 1 0 -5.980148 -1.232963 0.932570 41 1 0 -5.100877 -0.322007 -3.173285 42 1 0 -3.660536 1.989032 2.321217 43 1 0 3.088542 -1.148525 3.231061 44 1 0 -3.105056 4.364414 -1.057457 45 1 0 5.132274 -1.031715 2.246791 46 1 0 3.108910 -0.059998 -1.414144 47 1 0 7.285543 -0.389777 1.238650 48 1 0 5.282096 0.576135 -2.441627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437718 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536148 4.239742 6.294796 0.000000 5 N 4.972930 3.358161 6.047883 2.988014 0.000000 6 N 2.561387 5.337240 8.681418 3.079817 4.867992 7 N 5.886511 4.483290 6.304541 2.865530 1.348880 8 N 7.040620 4.496593 5.884328 4.818476 2.186739 9 N 9.346853 12.837532 15.734769 9.499780 11.231169 10 C 3.803254 2.864946 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568442 2.873866 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954434 4.152849 6.369619 2.809246 5.007366 15 C 1.745487 4.159754 7.817684 2.984172 4.305180 16 C 5.219132 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253779 9.939945 4.325982 5.685707 19 C 6.529112 2.337405 2.342309 4.862135 4.316475 20 C 7.368808 4.107621 2.351941 4.143653 4.597845 21 C 5.815130 3.378827 5.778018 4.225761 1.341996 22 C 1.715946 6.003185 10.123840 5.050711 5.824221 23 C 7.474326 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633959 11.094541 5.128281 6.686214 25 C 7.007666 4.991189 6.177033 4.081134 2.086264 26 C 4.701166 8.725062 12.399303 6.498725 7.830317 27 C 4.971842 8.047467 11.021931 4.846484 6.772062 28 C 6.076209 9.999013 13.500722 7.426574 8.871987 29 C 6.289650 9.411741 12.242460 6.027502 7.950431 30 C 6.757453 10.306452 13.428886 7.223436 8.924609 31 C 8.191467 11.705095 14.694261 8.461691 10.185170 32 H 2.791067 2.394228 6.061519 3.303417 4.044073 33 H 3.269992 3.867564 7.411385 2.534283 2.078943 34 H 3.209278 2.280918 6.431645 3.349234 2.061067 35 H 4.397435 4.980280 6.914920 2.501694 5.187876 36 H 4.821216 3.973566 5.437014 3.109099 5.134317 37 H 3.894865 4.690129 7.066013 3.832067 5.915816 38 H 5.159951 4.537407 6.326986 0.973331 2.546999 39 H 6.416321 4.488973 4.495267 2.346423 3.915081 40 H 6.945640 2.580627 2.607603 5.831931 4.984154 41 H 8.321790 5.190506 2.589462 4.773545 5.430031 42 H 5.669816 2.958618 5.834451 4.872426 2.128915 43 H 2.452485 6.808993 11.083057 6.082794 6.621415 44 H 7.964793 5.990646 6.595628 4.684768 3.126946 45 H 4.427668 8.699766 12.636813 6.990884 8.063939 46 H 4.900804 7.421533 10.094478 3.914680 6.097431 47 H 6.778661 10.862120 14.497748 8.467730 9.786837 48 H 7.115446 9.888883 12.361828 6.193106 8.263606 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939144 13.027041 0.000000 10 C 3.209970 2.970123 4.411985 10.365818 0.000000 11 C 2.487135 4.469430 5.834298 10.043273 1.555770 12 C 3.581012 2.426866 3.601457 10.440348 1.547696 13 C 4.646240 3.295226 4.151511 11.791666 1.531796 14 C 2.990737 5.401144 6.896873 10.057721 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512208 4.080333 4.239040 12.903996 2.561977 17 C 5.450283 3.625337 4.532022 12.157368 2.550762 18 C 1.380407 6.091754 7.842412 6.862884 4.402047 19 C 6.838117 4.971757 4.699937 14.195384 3.854831 20 C 6.787466 4.593968 4.967218 13.508907 3.841881 21 C 6.092461 2.198801 1.321991 12.494318 3.526311 22 C 2.315317 6.488857 7.938740 7.763516 4.758423 23 C 7.360703 5.161068 5.025312 14.443278 4.321192 24 C 2.459640 6.863804 8.777022 5.388013 5.521767 25 C 6.526666 1.322102 1.355286 12.089972 4.072604 26 C 3.738955 8.063240 9.888741 4.831451 6.811534 27 C 2.839504 6.681159 8.776589 4.833391 5.579597 28 C 4.876653 8.952089 10.866419 3.508777 7.915593 29 C 4.223784 7.725830 9.861745 3.509797 6.879843 30 C 5.069494 8.800624 10.853513 2.596070 7.944419 31 C 6.473673 9.958429 12.036904 1.157859 9.274111 32 H 3.328334 4.935350 5.914350 10.939697 2.141182 33 H 3.021870 2.719780 4.205535 9.465243 2.158578 34 H 3.983162 3.302077 3.914871 11.045190 2.200462 35 H 2.745698 5.332774 7.092708 9.261803 2.808154 36 H 4.029906 5.488409 6.788951 11.017033 2.767011 37 H 3.216609 6.408050 7.849739 10.085603 3.494075 38 H 3.793329 2.056057 4.155116 9.725338 1.936520 39 H 5.212229 3.584638 4.916237 11.443654 2.722620 40 H 7.580830 5.773857 5.178974 15.045211 4.715652 41 H 7.524701 5.210713 5.614640 13.910565 4.717539 42 H 6.390492 3.226154 2.154151 13.049836 3.916047 43 H 3.357917 7.318847 8.664980 7.727043 5.768924 44 H 7.261547 2.101835 2.150317 12.339749 4.910941 45 H 4.091774 8.458356 10.125575 5.636078 7.098640 46 H 2.465306 5.913332 8.071652 5.653778 4.793331 47 H 5.842043 9.910671 11.762630 3.486958 8.898057 48 H 4.859227 7.871206 10.070664 3.488244 7.212943 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491654 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670317 4.413631 5.877775 4.268771 2.216169 19 C 4.441952 4.372846 2.449436 4.864491 5.826599 20 C 4.719825 4.818156 2.436562 4.643411 6.142647 21 C 4.797962 2.528503 3.431332 6.004335 5.389247 22 C 3.914220 4.497970 6.158661 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168419 6.510607 24 C 4.938172 5.557747 7.015993 5.309530 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178057 26 C 6.158352 6.705443 8.313996 6.566665 4.720268 27 C 5.220258 5.804091 7.018271 5.359165 4.124491 28 C 7.352378 7.842387 9.418104 7.639653 5.970768 29 C 6.583366 7.084661 8.291884 6.625559 5.510187 30 C 7.534128 8.007004 9.407918 7.664503 6.299917 31 C 8.917969 9.344201 10.716223 8.976315 7.720203 32 H 1.095212 2.810898 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184318 2.638497 34 H 2.721006 1.089966 2.898344 4.204260 3.024631 35 H 2.159029 4.166125 3.517013 1.090422 2.733232 36 H 2.170125 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226432 2.446553 2.690523 3.761479 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905857 40 H 5.161323 5.044253 3.425975 5.658818 6.477103 41 H 5.600209 5.738211 3.423518 5.337441 6.997306 42 H 4.941259 2.861603 3.750802 6.231781 5.522238 43 H 4.949314 5.355847 7.154961 5.826332 3.494613 44 H 6.457982 4.455882 4.798664 7.242043 7.036864 45 H 6.334400 6.879511 8.581725 6.861484 4.839888 46 H 4.573001 5.191793 6.164987 4.615481 3.722027 47 H 8.290738 8.752502 10.406920 8.609149 6.866848 48 H 7.054395 7.520028 8.542409 6.965611 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398102 4.190184 6.857563 4.126814 4.810245 22 C 6.645744 7.245278 1.368252 8.000827 8.518336 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744996 1.475048 9.253364 9.116284 25 C 4.530520 4.160756 7.376253 5.128557 4.793548 26 C 9.120736 9.105979 2.508359 10.482699 10.472967 27 C 8.091312 7.513285 2.483405 9.388930 8.886511 28 C 10.315655 10.099422 3.779041 11.669333 11.478152 29 C 9.414274 8.684332 3.762843 10.693719 10.045174 30 C 10.446905 9.911036 4.266838 11.764982 11.284593 31 C 11.800694 11.136593 5.705033 13.103477 12.499019 32 H 2.764789 3.838772 4.315548 3.982449 4.802750 33 H 4.122619 4.471435 3.646383 5.449180 5.723257 34 H 2.942623 4.212122 4.664333 4.231380 5.212358 35 H 4.562687 3.779969 4.065109 5.580958 4.942167 36 H 3.396574 2.952242 5.333823 4.171892 3.800955 37 H 4.583021 4.585398 4.292715 5.540190 5.537591 38 H 3.965333 2.860468 4.912198 5.016835 4.174287 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330066 4.696276 7.080697 3.993451 5.207711 43 H 7.560496 8.280081 2.212982 8.906808 9.541342 44 H 5.404999 4.680728 8.118804 5.875285 5.197061 45 H 9.245214 9.498283 2.735606 10.610021 10.839687 46 H 7.320719 6.546661 2.670843 8.573792 7.909275 47 H 11.252718 11.133498 4.656008 12.615134 12.510775 48 H 9.752994 8.767705 4.633069 10.977101 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826656 0.000000 23 C 4.758943 8.821414 0.000000 24 C 7.918221 2.537394 9.766436 0.000000 25 C 2.090236 7.695703 5.221103 8.150185 0.000000 26 C 9.003311 3.025034 11.070237 1.401045 9.316691 27 C 8.078620 3.766077 9.710879 1.400617 7.961557 28 C 10.076459 4.406671 12.172458 2.421670 10.187046 29 C 9.257075 4.947786 10.945546 2.421382 8.959849 30 C 10.190553 5.204646 12.115778 2.791944 10.024411 31 C 11.451335 6.618715 13.392896 4.230155 11.141246 32 H 4.771644 4.231917 4.832356 5.696926 5.925476 33 H 3.247462 3.810815 6.103121 4.673971 3.887818 34 H 2.644020 4.430021 5.190936 5.953010 4.134144 35 H 6.319816 4.864813 5.706908 4.855060 6.508475 36 H 5.987927 5.799208 4.310926 6.371329 6.459725 37 H 6.876798 4.681374 5.933984 5.332525 7.535320 38 H 3.771934 5.618751 5.064298 5.613401 3.253628 39 H 4.686732 7.215974 3.373129 7.353770 4.248610 40 H 4.576612 8.516305 2.162656 9.981157 5.824615 41 H 5.648951 9.387088 2.140922 9.782588 5.311070 42 H 1.081176 6.848186 4.882659 8.255970 3.151150 43 H 7.545264 1.079838 9.791162 2.941995 8.480709 44 H 3.134362 8.546850 5.754871 8.764133 1.080414 45 H 9.151701 2.730046 11.315506 2.161486 9.687273 46 H 7.431252 4.028054 8.798812 2.145880 7.197906 47 H 10.952584 5.071798 13.167733 3.406368 11.125295 48 H 9.584141 5.889883 11.097364 3.406282 9.060945 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148986 8.075960 7.527903 8.390403 33 H 5.777807 4.945400 6.873888 6.188608 7.049725 34 H 6.985773 6.416523 8.216148 7.736881 8.546342 35 H 6.174904 4.652170 7.114100 5.834909 6.967780 36 H 7.647716 6.341371 8.703469 7.575792 8.671485 37 H 6.463158 5.534415 7.556053 6.774769 7.691208 38 H 6.953291 5.251510 7.813075 6.339539 7.545549 39 H 8.744635 6.943006 9.630143 8.022102 9.308769 40 H 11.152234 10.223582 12.387278 11.555195 12.571282 41 H 11.163650 9.422917 12.095396 10.502774 11.794639 42 H 9.271242 8.578451 10.424419 9.811924 10.669310 43 H 2.918951 4.303492 4.249723 5.302162 5.278859 44 H 9.937129 8.431427 10.706429 9.320325 10.423646 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374535 3.334604 0.000000 34 H 9.924501 2.566980 1.782948 0.000000 35 H 8.216355 3.061723 4.256659 4.694777 0.000000 36 H 9.955443 2.505353 4.743357 4.526532 1.777876 37 H 9.003805 2.489528 4.906077 4.832813 1.774882 38 H 8.724919 4.038435 2.560074 3.504351 3.444072 39 H 10.465615 4.291173 4.512845 4.671384 3.443196 40 H 13.936264 4.519376 6.127593 4.697639 6.468642 41 H 12.945127 5.776036 6.578452 6.220292 5.492453 42 H 11.977017 4.679787 3.639202 2.536351 6.705826 43 H 6.621327 5.168724 4.626621 5.191906 5.927370 44 H 11.452005 6.865457 4.777050 5.185851 7.122934 45 H 4.587883 6.828345 5.987983 6.993122 6.630823 46 H 4.602632 5.585721 4.437747 5.914323 3.810923 47 H 2.673017 8.952841 7.771395 9.058193 8.129118 48 H 2.673021 8.063399 6.671931 8.275785 6.063551 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077621 4.621774 2.399864 0.000000 40 H 4.995305 6.212459 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735083 2.503623 4.296627 42 H 6.210650 6.993534 4.582498 5.349882 4.205971 43 H 6.844192 5.659192 6.596715 8.270923 9.355818 44 H 7.145234 8.296224 3.771420 4.611077 6.599773 45 H 7.949061 6.662870 7.476466 9.249031 11.191675 46 H 5.522625 4.943072 4.327260 5.919797 9.460121 47 H 9.684771 8.462158 8.848589 10.690277 13.295985 48 H 7.829863 7.198136 6.429674 8.000178 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429064 7.498141 0.000000 44 H 5.515666 4.167306 9.335124 0.000000 45 H 11.601650 9.297523 2.271403 10.387004 0.000000 46 H 8.400229 7.998552 4.771083 7.636493 4.294261 47 H 13.148885 11.253769 4.707464 11.654998 2.462723 48 H 10.447397 10.229937 6.321829 9.306519 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466158893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3118 1906. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3360 2952. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000407 -0.000003093 -0.000001926 2 9 0.000000250 -0.000002430 -0.000000576 3 9 -0.000000121 0.000001235 -0.000000306 4 8 -0.000000103 0.000001373 0.000000546 5 7 -0.000000223 -0.000001137 0.000002827 6 7 0.000000080 -0.000000184 -0.000001363 7 7 -0.000000256 0.000000173 0.000003667 8 7 -0.000000189 -0.000001237 0.000004726 9 7 -0.000000244 0.000002730 0.000000107 10 6 -0.000000013 -0.000000002 0.000000116 11 6 0.000000124 -0.000000396 -0.000001623 12 6 0.000000154 -0.000001355 0.000001324 13 6 -0.000000067 0.000000331 -0.000000103 14 6 0.000000082 0.000001006 -0.000002821 15 6 0.000000164 -0.000001126 -0.000001529 16 6 0.000000099 -0.000000857 -0.000000412 17 6 -0.000000162 0.000001893 0.000000246 18 6 0.000000194 -0.000001126 -0.000001285 19 6 0.000000084 -0.000000627 -0.000000440 20 6 -0.000000213 0.000002227 0.000000114 21 6 0.000000099 -0.000002034 0.000003439 22 6 0.000000323 -0.000002741 -0.000001539 23 6 -0.000000047 0.000000946 -0.000000184 24 6 0.000000072 -0.000000287 -0.000001060 25 6 -0.000000368 0.000000204 0.000004859 26 6 0.000000262 -0.000001142 -0.000001257 27 6 -0.000000087 0.000001359 -0.000000545 28 6 0.000000098 -0.000000349 -0.000000992 29 6 -0.000000168 0.000002104 -0.000000163 30 6 -0.000000085 0.000001261 -0.000000436 31 6 -0.000000229 0.000002093 -0.000000131 32 1 0.000000289 -0.000001387 -0.000002125 33 1 0.000000031 -0.000001428 0.000001574 34 1 0.000000184 -0.000002545 0.000000748 35 1 -0.000000030 0.000001991 -0.000002388 36 1 0.000000057 0.000001485 -0.000002898 37 1 0.000000188 0.000000660 -0.000004036 38 1 -0.000000285 0.000001542 0.000001715 39 1 -0.000000297 0.000002882 0.000000461 40 1 0.000000194 -0.000001611 -0.000000707 41 1 -0.000000345 0.000003436 0.000000288 42 1 0.000000095 -0.000003105 0.000002909 43 1 0.000000447 -0.000003704 -0.000001621 44 1 -0.000000448 0.000001021 0.000005758 45 1 0.000000330 -0.000002372 -0.000001716 46 1 -0.000000153 0.000001951 -0.000000288 47 1 0.000000156 -0.000000991 -0.000001182 48 1 -0.000000333 0.000003364 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001583 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 0.000000031 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.59D-11 DEPred=-8.36D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.47114572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 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0.00000 2.11043 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.807980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560119 2.612009 2 9 0 -3.552214 -0.911034 1.745662 3 9 0 -6.943071 -0.983050 -1.477812 4 8 0 -0.785009 0.298134 -1.230226 5 7 0 -2.192990 2.003645 0.779016 6 7 0 1.566533 -1.041455 0.239808 7 7 0 -1.985882 2.739944 -0.332041 8 7 0 -3.815950 3.469112 0.763771 9 7 0 8.688780 0.796573 -1.724862 10 6 0 -1.505402 -0.183543 -0.122287 11 6 0 -0.868995 -1.543427 0.285290 12 6 0 -1.379017 0.831676 1.039057 13 6 0 -2.976900 -0.398786 -0.489386 14 6 0 -0.780940 -2.493034 -0.912052 15 6 0 0.495680 -1.356657 0.897393 16 6 0 -3.934029 -0.757215 0.457708 17 6 0 -3.423578 -0.245657 -1.802505 18 6 0 2.664847 -0.936497 1.069395 19 6 0 -5.270649 -0.959328 0.161959 20 6 0 -4.756596 -0.439919 -2.153064 21 6 0 -3.293483 2.441134 1.410262 22 6 0 2.410087 -1.179592 2.391559 23 6 0 -5.655595 -0.793384 -1.159925 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982719 3.607687 -0.296099 26 6 0 5.153935 -0.668088 1.225149 27 6 0 4.027194 -0.127038 -0.842694 28 6 0 6.370083 -0.314347 0.662819 29 6 0 5.239210 0.227682 -1.415826 30 6 0 6.414218 0.135998 -0.662042 31 6 0 7.674199 0.501947 -1.251091 32 1 0 -1.523720 -1.975474 1.049594 33 1 0 -0.333125 1.138597 1.117541 34 1 0 -1.706394 0.406859 1.987941 35 1 0 -0.117201 -2.072665 -1.668200 36 1 0 -1.769027 -2.648663 -1.351121 37 1 0 -0.384578 -3.459315 -0.593062 38 1 0 -1.019293 1.235608 -1.346958 39 1 0 -2.698132 0.024342 -2.560902 40 1 0 -5.980150 -1.232964 0.932566 41 1 0 -5.100867 -0.322027 -3.173291 42 1 0 -3.660544 1.989042 2.321206 43 1 0 3.088547 -1.148494 3.231066 44 1 0 -3.105064 4.364406 -1.057480 45 1 0 5.132291 -1.031839 2.246748 46 1 0 3.108894 -0.059879 -1.414104 47 1 0 7.285562 -0.389900 1.238605 48 1 0 5.282079 0.576252 -2.441589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536142 4.239743 6.294796 0.000000 5 N 4.972927 3.358161 6.047883 2.988014 0.000000 6 N 2.561388 5.337245 8.681416 3.079813 4.867997 7 N 5.886507 4.483289 6.304537 2.865531 1.348880 8 N 7.040618 4.496593 5.884328 4.818478 2.186739 9 N 9.346851 12.837538 15.734765 9.499778 11.231177 10 C 3.803252 2.864946 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568439 2.873867 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954435 4.152845 6.369614 2.809248 5.007366 15 C 1.745486 4.159758 7.817685 2.984168 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216640 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253785 9.939945 4.325977 5.685713 19 C 6.529118 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815128 3.378826 5.778019 4.225762 1.341996 22 C 1.715946 6.003194 10.123844 5.050706 5.824226 23 C 7.474329 3.588939 1.339634 4.991889 4.855151 24 C 3.982022 7.633966 11.094540 5.128277 6.686222 25 C 7.007663 4.991187 6.177030 4.081135 2.086264 26 C 4.701166 8.725078 12.399304 6.498731 7.830357 27 C 4.971839 8.047463 11.021925 4.846467 6.772033 28 C 6.076209 9.999028 13.500723 7.426579 8.872023 29 C 6.289647 9.411738 12.242454 6.027489 7.950407 30 C 6.757451 10.306458 13.428883 7.223433 8.924616 31 C 8.191465 11.705101 14.694257 8.461688 10.185178 32 H 2.791068 2.394229 6.061522 3.303417 4.044072 33 H 3.269986 3.867565 7.411385 2.534282 2.078943 34 H 3.209278 2.280920 6.431646 3.349234 2.061067 35 H 4.397436 4.980277 6.914912 2.501695 5.187877 36 H 4.821217 3.973560 5.437007 3.109103 5.134316 37 H 3.894867 4.690126 7.066009 3.832068 5.915816 38 H 5.159946 4.537407 6.326983 0.973331 2.547000 39 H 6.416319 4.488973 4.495267 2.346423 3.915082 40 H 6.945647 2.580627 2.607604 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430031 42 H 5.669816 2.958619 5.834454 4.872427 2.128915 43 H 2.452486 6.809004 11.083062 6.082787 6.621417 44 H 7.964789 5.990644 6.595624 4.684770 3.126946 45 H 4.427670 8.699788 12.636815 6.990895 8.064003 46 H 4.900800 7.421519 10.094469 3.914648 6.097367 47 H 6.778662 10.862140 14.497750 8.467741 9.786891 48 H 7.115443 9.888874 12.361819 6.193086 8.263559 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042079 2.254249 0.000000 9 N 7.613453 10.939152 13.027050 0.000000 10 C 3.209971 2.970123 4.411986 10.365819 0.000000 11 C 2.487135 4.469430 5.834299 10.043274 1.555770 12 C 3.581018 2.426866 3.601457 10.440355 1.547696 13 C 4.646239 3.295224 4.151511 11.791666 1.531796 14 C 2.990735 5.401144 6.896873 10.057722 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533826 16 C 5.512210 4.080331 4.239040 12.903998 2.561977 17 C 5.450279 3.625334 4.532023 12.157363 2.550762 18 C 1.380407 6.091759 7.842419 6.862884 4.402047 19 C 6.838118 4.971754 4.699937 14.195384 3.854831 20 C 6.787463 4.593964 4.967219 13.508901 3.841881 21 C 6.092466 2.198801 1.321991 12.494327 3.526311 22 C 2.315317 6.488860 7.938745 7.763513 4.758423 23 C 7.360701 5.161064 5.025312 14.443275 4.321192 24 C 2.459640 6.863811 8.777031 5.388012 5.521768 25 C 6.526670 1.322102 1.355286 12.089980 4.072604 26 C 3.738951 8.063281 9.888788 4.831451 6.811544 27 C 2.839511 6.681125 8.776556 4.833390 5.579587 28 C 4.876650 8.952127 10.866463 3.508777 7.915602 29 C 4.223788 7.725801 9.861715 3.509797 6.879835 30 C 5.069495 8.800631 10.853521 2.596070 7.944420 31 C 6.473674 9.958436 12.036912 1.157859 9.274112 32 H 3.328334 4.935349 5.914349 10.939698 2.141181 33 H 3.021878 2.719781 4.205535 9.465252 2.158578 34 H 3.983169 3.302077 3.914871 11.045199 2.200462 35 H 2.745696 5.332776 7.092709 9.261805 2.808155 36 H 4.029905 5.488409 6.788950 11.017034 2.767011 37 H 3.216606 6.408051 7.849739 10.085602 3.494075 38 H 3.793328 2.056059 4.155118 9.725340 1.936520 39 H 5.212223 3.584636 4.916239 11.443647 2.722621 40 H 7.580832 5.773855 5.178974 15.045213 4.715652 41 H 7.524696 5.210710 5.614642 13.910556 4.717539 42 H 6.390498 3.226154 2.154151 13.049845 3.916047 43 H 3.357917 7.318847 8.664982 7.727037 5.768924 44 H 7.261551 2.101834 2.150317 12.339757 4.910941 45 H 4.091764 8.458421 10.125651 5.636078 7.098655 46 H 2.465319 5.913258 8.071579 5.653778 4.793309 47 H 5.842039 9.910728 11.762696 3.486958 8.898071 48 H 4.859234 7.871151 10.070607 3.488244 7.212929 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393396 3.851140 4.491656 17 C 3.545277 3.662697 1.395439 3.581500 4.887162 18 C 3.670316 4.413637 5.877775 4.268769 2.216169 19 C 4.441952 4.372847 2.449437 4.864487 5.826601 20 C 4.719825 4.818156 2.436562 4.643407 6.142646 21 C 4.797962 2.528503 3.431332 6.004334 5.389249 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938172 5.557754 7.015993 5.309528 3.584436 25 C 5.598198 3.472857 4.011137 6.515062 6.178058 26 C 6.158347 6.705474 8.314002 6.566643 4.720264 27 C 5.220265 5.804071 7.018262 5.359189 4.124495 28 C 7.352374 7.842415 9.418110 7.639635 5.970766 29 C 6.583372 7.084644 8.291877 6.625579 5.510190 30 C 7.534128 8.007011 9.407917 7.664504 6.299917 31 C 8.917969 9.344208 10.716223 8.976315 7.720203 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638499 34 H 2.721006 1.089966 2.898345 4.204260 3.024634 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170125 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761480 3.748613 39 H 3.728867 3.918106 2.132587 3.568125 4.905854 40 H 5.161323 5.044254 3.425975 5.658813 6.477106 41 H 5.600209 5.738211 3.423517 5.337438 6.997305 42 H 4.941259 2.861602 3.750803 6.231780 5.522241 43 H 4.949314 5.355848 7.154962 5.826333 3.494614 44 H 6.457982 4.455882 4.798662 7.242043 7.036864 45 H 6.334388 6.879560 8.581735 6.861444 4.839879 46 H 4.573014 5.191745 6.164970 4.615530 3.722035 47 H 8.290732 8.752543 10.406929 8.609121 6.866844 48 H 7.054404 7.519997 8.542397 6.965645 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767125 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398102 4.190184 6.857571 4.126814 4.810245 22 C 6.645749 7.245277 1.368252 8.000833 8.518336 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905307 7.744992 1.475048 9.253365 9.116280 25 C 4.530517 4.160754 7.376258 5.128554 4.793545 26 C 9.120745 9.105979 2.508359 10.482706 10.472966 27 C 8.091306 7.513275 2.483405 9.388925 8.886503 28 C 10.315664 10.099422 3.779041 11.669340 11.478151 29 C 9.414269 8.684323 3.762842 10.693714 10.045166 30 C 10.446907 9.911031 4.266838 11.764983 11.284587 31 C 11.800696 11.136589 5.705032 13.103477 12.499013 32 H 2.764792 3.838775 4.315548 3.982452 4.802753 33 H 4.122620 4.471435 3.646391 5.449181 5.723257 34 H 2.942624 4.212123 4.664341 4.231381 5.212359 35 H 4.562682 3.779964 4.065107 5.580952 4.942160 36 H 3.396568 2.952241 5.333821 4.171885 3.800952 37 H 4.583019 4.585397 4.292711 5.540187 5.537589 38 H 3.965331 2.860464 4.912198 5.016832 4.174283 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330067 4.696278 7.080705 3.993454 5.207713 43 H 7.560502 8.280080 2.212981 8.906815 9.541342 44 H 5.404996 4.680726 8.118808 5.875282 5.197057 45 H 9.245228 9.498285 2.735605 10.610031 10.839687 46 H 7.320705 6.546645 2.670843 8.573781 7.909263 47 H 11.252731 11.133501 4.656008 12.615144 12.510776 48 H 9.752985 8.767692 4.633069 10.977092 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758943 8.821417 0.000000 24 C 7.918230 2.537392 9.766434 0.000000 25 C 2.090236 7.695707 5.221100 8.150192 0.000000 26 C 9.003355 3.025037 11.070239 1.401045 9.316737 27 C 8.078590 3.766071 9.710872 1.400616 7.961521 28 C 10.076499 4.406672 12.172460 2.421670 10.187089 29 C 9.257050 4.947781 10.945539 2.421381 8.959818 30 C 10.190562 5.204644 12.115775 2.791943 10.024419 31 C 11.451344 6.618712 13.392893 4.230154 11.141254 32 H 4.771642 4.231918 4.832359 5.696926 5.925475 33 H 3.247462 3.810817 6.103121 4.673980 3.887819 34 H 2.644019 4.430028 5.190937 5.953019 4.134143 35 H 6.319816 4.864812 5.706900 4.855059 6.508476 36 H 5.987925 5.799207 4.310920 6.371328 6.459725 37 H 6.876797 4.681373 5.933981 5.332521 7.535319 38 H 3.771935 5.618749 5.064295 5.613402 3.253630 39 H 4.686734 7.215970 3.373129 7.353763 4.248610 40 H 4.576612 8.516312 2.162656 9.981160 5.824612 41 H 5.648952 9.387087 2.140922 9.782582 5.311067 42 H 1.081176 6.848193 4.882662 8.255979 3.151150 43 H 7.545268 1.079838 9.791165 2.941992 8.480709 44 H 3.134362 8.546852 5.754867 8.764140 1.080414 45 H 9.151771 2.730055 11.315510 2.161485 9.687346 46 H 7.431187 4.028046 8.798801 2.145881 7.197829 47 H 10.952644 5.071802 13.167737 3.406368 11.125360 48 H 9.584091 5.889877 11.097355 3.406282 9.060885 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777847 4.945375 6.873922 6.188588 7.049734 34 H 6.985805 6.416507 8.216177 7.736869 8.546350 35 H 6.174883 4.652196 7.114083 5.834932 6.967781 36 H 7.647695 6.341393 8.703452 7.575812 8.671485 37 H 6.463124 5.534448 7.556025 6.774797 7.691207 38 H 6.953311 5.251487 7.813093 6.339520 7.545550 39 H 8.744632 6.942994 9.630140 8.022091 9.308762 40 H 11.152243 10.223578 12.387286 11.555192 12.571284 41 H 11.163646 9.422908 12.095391 10.502764 11.794632 42 H 9.271285 8.578425 10.424458 9.811902 10.669319 43 H 2.918959 4.303481 4.249726 5.302152 5.278853 44 H 9.937176 8.431388 10.706473 9.320290 10.423653 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374543 3.334602 0.000000 34 H 9.924509 2.566978 1.782948 0.000000 35 H 8.216356 3.061723 4.256663 4.694778 0.000000 36 H 9.955444 2.505353 4.743358 4.526530 1.777876 37 H 9.003804 2.489528 4.906078 4.832812 1.774882 38 H 8.724921 4.038435 2.560077 3.504352 3.444073 39 H 10.465608 4.291175 4.512845 4.671385 3.443191 40 H 13.936266 4.519379 6.127594 4.697641 6.468636 41 H 12.945118 5.776039 6.578452 6.220292 5.492446 42 H 11.977026 4.679786 3.639201 2.536350 6.705826 43 H 6.621321 5.168726 4.626620 5.191912 5.927371 44 H 11.452012 6.865456 4.777050 5.185850 7.122934 45 H 4.587883 6.828331 5.988044 6.993172 6.630785 46 H 4.602632 5.585734 4.437687 5.914284 3.810979 47 H 2.673017 8.952833 7.771445 9.058234 8.129091 48 H 2.673021 8.063409 6.671893 8.275759 6.063590 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797241 0.000000 39 H 3.077623 4.621773 2.399860 0.000000 40 H 4.995296 6.212455 5.991676 4.955479 0.000000 41 H 4.453617 6.224430 4.735079 2.503623 4.296627 42 H 6.210647 6.993533 4.582499 5.349885 4.205974 43 H 6.844193 5.659192 6.596711 8.270919 9.355828 44 H 7.145234 8.296224 3.771421 4.611077 6.599769 45 H 7.949023 6.662808 7.476498 9.249030 11.191688 46 H 5.522670 4.943139 4.327208 5.919780 9.460112 47 H 9.684744 8.462114 8.848618 10.690276 13.295997 48 H 7.829898 7.198185 6.429639 8.000164 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132298 0.000000 43 H 10.429063 7.498147 0.000000 44 H 5.515663 4.167306 9.335123 0.000000 45 H 11.601646 9.297592 2.271427 10.387079 0.000000 46 H 8.400217 7.998495 4.771069 7.636410 4.294261 47 H 13.148881 11.253827 4.707473 11.655066 2.462725 48 H 10.447386 10.229893 6.321815 9.306452 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466055657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 4.67D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 826. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3067 365. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000434 -0.000003405 -0.000001917 2 9 0.000000315 -0.000002377 -0.000000565 3 9 -0.000000012 0.000001253 -0.000000277 4 8 -0.000000254 0.000001442 0.000000563 5 7 -0.000000177 -0.000001259 0.000002705 6 7 -0.000000057 -0.000000337 -0.000001093 7 7 -0.000000317 0.000000197 0.000003672 8 7 -0.000000248 -0.000001619 0.000004583 9 7 -0.000000466 0.000002703 0.000000210 10 6 0.000000055 0.000000120 -0.000000126 11 6 0.000000212 -0.000000303 -0.000001691 12 6 0.000000024 -0.000001311 0.000001210 13 6 -0.000000111 0.000000259 0.000000104 14 6 0.000000107 0.000000950 -0.000002840 15 6 0.000000281 -0.000000845 -0.000001687 16 6 0.000000183 -0.000000878 -0.000000403 17 6 -0.000000191 0.000001906 0.000000177 18 6 0.000000319 -0.000001140 -0.000001239 19 6 0.000000115 -0.000000606 -0.000000486 20 6 -0.000000173 0.000002197 0.000000071 21 6 0.000000082 -0.000001657 0.000003618 22 6 0.000000342 -0.000002563 -0.000001651 23 6 -0.000000260 0.000000937 -0.000000212 24 6 0.000000202 -0.000000412 -0.000000955 25 6 -0.000000107 0.000000270 0.000004959 26 6 0.000000138 -0.000001034 -0.000001437 27 6 -0.000000039 0.000001348 -0.000000545 28 6 -0.000000148 -0.000000408 -0.000000893 29 6 -0.000000218 0.000002041 -0.000000110 30 6 -0.000000143 0.000001335 -0.000000520 31 6 0.000000151 0.000002122 -0.000000296 32 1 0.000000198 -0.000001454 -0.000002010 33 1 0.000000074 -0.000001403 0.000001546 34 1 0.000000119 -0.000002592 0.000000851 35 1 -0.000000039 0.000002010 -0.000002346 36 1 0.000000017 0.000001461 -0.000002917 37 1 0.000000189 0.000000666 -0.000004054 38 1 -0.000000234 0.000001502 0.000001761 39 1 -0.000000271 0.000002911 0.000000456 40 1 0.000000196 -0.000001612 -0.000000711 41 1 -0.000000348 0.000003441 0.000000299 42 1 0.000000059 -0.000003156 0.000002948 43 1 0.000000460 -0.000003696 -0.000001615 44 1 -0.000000498 0.000001032 0.000005741 45 1 0.000000326 -0.000002345 -0.000001610 46 1 -0.000000182 0.000001911 -0.000000318 47 1 0.000000202 -0.000000952 -0.000001142 48 1 -0.000000306 0.000003350 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005741 RMS 0.000001584 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 0.000000053 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.82D-11 DEPred=-1.81D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.66226217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 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1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 -0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86225 0.00000 0.00000 0.00001 0.00001 1.86226 D64 -1.28022 -0.00000 0.00000 0.00000 0.00000 -1.28022 D65 -2.25865 0.00000 0.00000 0.00001 0.00001 -2.25864 D66 0.88207 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0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95429 -0.00000 0.00000 -0.00006 -0.00006 -2.95435 D90 0.18748 -0.00000 0.00000 -0.00006 -0.00006 0.18742 D91 0.19618 -0.00000 0.00000 -0.00006 -0.00006 0.19612 D92 -2.94523 -0.00000 0.00000 -0.00006 -0.00006 -2.94529 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 -0.00001 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0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.717262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560146 2.611998 2 9 0 -3.552209 -0.911041 1.745660 3 9 0 -6.943075 -0.983041 -1.477805 4 8 0 -0.785013 0.298140 -1.230230 5 7 0 -2.192986 2.003642 0.779024 6 7 0 1.566532 -1.041456 0.239804 7 7 0 -1.985876 2.739947 -0.332029 8 7 0 -3.815943 3.469111 0.763786 9 7 0 8.688780 0.796576 -1.724857 10 6 0 -1.505402 -0.183542 -0.122292 11 6 0 -0.868995 -1.543429 0.285278 12 6 0 -1.379015 0.831670 1.039057 13 6 0 -2.976902 -0.398784 -0.489388 14 6 0 -0.780941 -2.493030 -0.912069 15 6 0 0.495679 -1.356664 0.897384 16 6 0 -3.934027 -0.757217 0.457708 17 6 0 -3.423583 -0.245647 -1.802504 18 6 0 2.664845 -0.936503 1.069393 19 6 0 -5.270648 -0.959328 0.161962 20 6 0 -4.756603 -0.439908 -2.153060 21 6 0 -3.293476 2.441131 1.410273 22 6 0 2.410083 -1.179609 2.391553 23 6 0 -5.655598 -0.793377 -1.159920 24 6 0 3.969122 -0.574431 0.483275 25 6 0 -2.982711 3.607693 -0.296081 26 6 0 5.153925 -0.668028 1.225170 27 6 0 4.027201 -0.127098 -0.842714 28 6 0 6.370073 -0.314286 0.662840 29 6 0 5.239218 0.227622 -1.415844 30 6 0 6.414217 0.135998 -0.662040 31 6 0 7.674199 0.501949 -1.251089 32 1 0 -1.523721 -1.975480 1.049579 33 1 0 -0.333121 1.138589 1.117542 34 1 0 -1.706392 0.406849 1.987939 35 1 0 -0.117199 -2.072656 -1.668213 36 1 0 -1.769026 -2.648655 -1.351141 37 1 0 -0.384580 -3.459312 -0.593086 38 1 0 -1.019292 1.235616 -1.346954 39 1 0 -2.698140 0.024357 -2.560902 40 1 0 -5.980147 -1.232967 0.932569 41 1 0 -5.100877 -0.322009 -3.173286 42 1 0 -3.660540 1.989033 2.321214 43 1 0 3.088543 -1.148522 3.231063 44 1 0 -3.105055 4.364417 -1.057458 45 1 0 5.132276 -1.031727 2.246787 46 1 0 3.108909 -0.059985 -1.414139 47 1 0 7.285546 -0.389791 1.238644 48 1 0 5.282094 0.576146 -2.441624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536150 4.239742 6.294796 0.000000 5 N 4.972934 3.358162 6.047884 2.988014 0.000000 6 N 2.561387 5.337239 8.681418 3.079819 4.867993 7 N 5.886514 4.483292 6.304544 2.865530 1.348880 8 N 7.040624 4.496595 5.884331 4.818475 2.186738 9 N 9.346854 12.837533 15.734769 9.499781 11.231173 10 C 3.803256 2.864946 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568446 2.873866 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954433 4.152847 6.369618 2.809247 5.007366 15 C 1.745487 4.159753 7.817684 2.984173 4.305181 16 C 5.219133 1.352135 3.584909 3.725481 3.279758 17 C 6.216641 3.612307 3.610541 2.754134 3.638401 18 C 2.535675 6.253779 9.939946 4.325983 5.685709 19 C 6.529113 2.337405 2.342309 4.862135 4.316476 20 C 7.368809 4.107621 2.351941 4.143653 4.597846 21 C 5.815134 3.378829 5.778020 4.225761 1.341996 22 C 1.715946 6.003186 10.123841 5.050713 5.824224 23 C 7.474327 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633960 11.094541 5.128282 6.686217 25 C 7.007670 4.991192 6.177038 4.081134 2.086264 26 C 4.701166 8.725064 12.399303 6.498727 7.830323 27 C 4.971842 8.047466 11.021931 4.846483 6.772061 28 C 6.076209 9.999014 13.500722 7.426576 8.871993 29 C 6.289650 9.411740 12.242460 6.027502 7.950430 30 C 6.757453 10.306453 13.428886 7.223437 8.924612 31 C 8.191467 11.705096 14.694261 8.461692 10.185174 32 H 2.791067 2.394226 6.061518 3.303417 4.044072 33 H 3.269994 3.867563 7.411385 2.534284 2.078943 34 H 3.209283 2.280915 6.431643 3.349234 2.061067 35 H 4.397434 4.980278 6.914919 2.501695 5.187877 36 H 4.821215 3.973564 5.437012 3.109100 5.134316 37 H 3.894863 4.690126 7.066011 3.832068 5.915816 38 H 5.159952 4.537407 6.326988 0.973331 2.546999 39 H 6.416323 4.488972 4.495267 2.346422 3.915080 40 H 6.945640 2.580627 2.607604 5.831930 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430031 42 H 5.669821 2.958619 5.834450 4.872426 2.128915 43 H 2.452485 6.808994 11.083058 6.082795 6.621418 44 H 7.964796 5.990649 6.595634 4.684768 3.126946 45 H 4.427668 8.699768 12.636814 6.990887 8.063948 46 H 4.900804 7.421531 10.094477 3.914677 6.097426 47 H 6.778661 10.862122 14.497748 8.467733 9.786844 48 H 7.115446 9.888882 12.361828 6.193105 8.263603 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939147 13.027044 0.000000 10 C 3.209971 2.970124 4.411985 10.365819 0.000000 11 C 2.487135 4.469430 5.834298 10.043273 1.555770 12 C 3.581013 2.426866 3.601457 10.440352 1.547696 13 C 4.646240 3.295228 4.151512 11.791667 1.531796 14 C 2.990737 5.401145 6.896873 10.057720 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512208 4.080335 4.239042 12.903997 2.561976 17 C 5.450283 3.625338 4.532022 12.157368 2.550762 18 C 1.380407 6.091755 7.842414 6.862884 4.402048 19 C 6.838117 4.971760 4.699940 14.195384 3.854831 20 C 6.787466 4.593970 4.967219 13.508907 3.841881 21 C 6.092462 2.198801 1.321991 12.494321 3.526312 22 C 2.315316 6.488858 7.938743 7.763516 4.758424 23 C 7.360703 5.161071 5.025314 14.443279 4.321192 24 C 2.459639 6.863805 8.777024 5.388013 5.521768 25 C 6.526666 1.322102 1.355286 12.089974 4.072604 26 C 3.738954 8.063245 9.888748 4.831451 6.811536 27 C 2.839505 6.681156 8.776587 4.833391 5.579596 28 C 4.876652 8.952094 10.866425 3.508777 7.915594 29 C 4.223784 7.725828 9.861743 3.509797 6.879843 30 C 5.069494 8.800626 10.853516 2.596070 7.944420 31 C 6.473673 9.958431 12.036907 1.157859 9.274112 32 H 3.328334 4.935350 5.914349 10.939697 2.141182 33 H 3.021871 2.719780 4.205535 9.465248 2.158579 34 H 3.983164 3.302077 3.914870 11.045195 2.200462 35 H 2.745698 5.332776 7.092709 9.261802 2.808155 36 H 4.029906 5.488410 6.788951 11.017032 2.767011 37 H 3.216609 6.408051 7.849739 10.085602 3.494075 38 H 3.793329 2.056057 4.155115 9.725339 1.936520 39 H 5.212230 3.584638 4.916235 11.443655 2.722620 40 H 7.580829 5.773860 5.178978 15.045211 4.715651 41 H 7.524701 5.210715 5.614641 13.910565 4.717539 42 H 6.390494 3.226154 2.154150 13.049841 3.916047 43 H 3.357917 7.318848 8.664982 7.727044 5.768926 44 H 7.261548 2.101835 2.150317 12.339751 4.910942 45 H 4.091773 8.458363 10.125585 5.636078 7.098642 46 H 2.465307 5.913325 8.071645 5.653778 4.793329 47 H 5.842042 9.910678 11.762639 3.486958 8.898059 48 H 4.859227 7.871202 10.070660 3.488245 7.212942 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859985 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851142 4.491653 17 C 3.545277 3.662696 1.395439 3.581503 4.887164 18 C 3.670317 4.413634 5.877776 4.268771 2.216169 19 C 4.441951 4.372846 2.449436 4.864490 5.826598 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797962 2.528503 3.431333 6.004336 5.389249 22 C 3.914220 4.497972 6.158662 4.777199 2.434920 23 C 5.055961 5.075967 2.789396 5.168417 6.510607 24 C 4.938171 5.557750 7.015994 5.309529 3.584436 25 C 5.598199 3.472857 4.011142 6.515063 6.178058 26 C 6.158352 6.705448 8.313997 6.566662 4.720267 27 C 5.220259 5.804091 7.018270 5.359167 4.124491 28 C 7.352377 7.842392 9.418105 7.639650 5.970768 29 C 6.583366 7.084661 8.291884 6.625560 5.510187 30 C 7.534127 8.007007 9.407918 7.664503 6.299916 31 C 8.917968 9.344205 10.716224 8.976314 7.720203 32 H 1.095213 2.810897 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721006 1.089966 2.898342 4.204260 3.024632 35 H 2.159029 4.166126 3.517013 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162589 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446553 2.690524 3.761480 3.748614 39 H 3.728868 3.918105 2.132587 3.568127 4.905857 40 H 5.161322 5.044253 3.425975 5.658816 6.477103 41 H 5.600210 5.738211 3.423518 5.337441 6.997307 42 H 4.941259 2.861603 3.750801 6.231781 5.522240 43 H 4.949314 5.355849 7.154962 5.826332 3.494613 44 H 6.457983 4.455882 4.798667 7.242045 7.036864 45 H 6.334399 6.879518 8.581727 6.861480 4.839887 46 H 4.573002 5.191790 6.164985 4.615486 3.722028 47 H 8.290737 8.752509 10.406921 8.609145 6.866847 48 H 7.054395 7.520027 8.542408 6.965613 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767129 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398104 4.190184 6.857566 4.126816 4.810246 22 C 6.645744 7.245279 1.368252 8.000828 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744997 1.475048 9.253364 9.116284 25 C 4.530523 4.160759 7.376254 5.128562 4.793552 26 C 9.120737 9.105980 2.508359 10.482700 10.472967 27 C 8.091311 7.513284 2.483405 9.388929 8.886511 28 C 10.315655 10.099422 3.779040 11.669333 11.478152 29 C 9.414273 8.684332 3.762843 10.693718 10.045174 30 C 10.446906 9.911036 4.266838 11.764982 11.284593 31 C 11.800695 11.136594 5.705033 13.103477 12.499019 32 H 2.764788 3.838773 4.315548 3.982448 4.802750 33 H 4.122619 4.471436 3.646386 5.449180 5.723258 34 H 2.942621 4.212120 4.664336 4.231378 5.212356 35 H 4.562685 3.779970 4.065108 5.580957 4.942166 36 H 3.396572 2.952242 5.333823 4.171889 3.800954 37 H 4.583019 4.585398 4.292715 5.540188 5.537591 38 H 3.965333 2.860469 4.912199 5.016836 4.174288 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330066 4.696275 7.080700 3.993451 5.207710 43 H 7.560497 8.280082 2.212982 8.906809 9.541343 44 H 5.405002 4.680731 8.118805 5.875290 5.197065 45 H 9.245216 9.498284 2.735606 10.610022 10.839688 46 H 7.320717 6.546659 2.670844 8.573791 7.909274 47 H 11.252719 11.133499 4.656008 12.615135 12.510776 48 H 9.752993 8.767704 4.633070 10.977100 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758944 8.821415 0.000000 24 C 7.918224 2.537394 9.766436 0.000000 25 C 2.090236 7.695705 5.221107 8.150186 0.000000 26 C 9.003317 3.025035 11.070238 1.401045 9.316696 27 C 8.078618 3.766077 9.710879 1.400617 7.961554 28 C 10.076466 4.406671 12.172459 2.421670 10.187051 29 C 9.257075 4.947786 10.945545 2.421382 8.959847 30 C 10.190556 5.204647 12.115778 2.791944 10.024413 31 C 11.451339 6.618715 13.392896 4.230155 11.141248 32 H 4.771643 4.231917 4.832356 5.696926 5.925476 33 H 3.247462 3.810816 6.103121 4.673974 3.887818 34 H 2.644020 4.430025 5.190933 5.953014 4.134143 35 H 6.319817 4.864812 5.706907 4.855060 6.508477 36 H 5.987927 5.799208 4.310924 6.371329 6.459727 37 H 6.876798 4.681374 5.933982 5.332524 7.535321 38 H 3.771933 5.618751 5.064300 5.613402 3.253628 39 H 4.686731 7.215974 3.373129 7.353770 4.248611 40 H 4.576614 8.516305 2.162656 9.981157 5.824620 41 H 5.648951 9.387089 2.140922 9.782588 5.311073 42 H 1.081176 6.848190 4.882659 8.255974 3.151150 43 H 7.545267 1.079838 9.791163 2.941995 8.480710 44 H 3.134362 8.546850 5.754876 8.764135 1.080414 45 H 9.151710 2.730047 11.315507 2.161486 9.687281 46 H 7.431246 4.028053 8.798811 2.145881 7.197899 47 H 10.952593 5.071799 13.167733 3.406368 11.125302 48 H 9.584137 5.889883 11.097364 3.406282 9.060940 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806704 6.148986 8.075959 7.527903 8.390402 33 H 5.777813 4.945400 6.873893 6.188609 7.049729 34 H 6.985780 6.416524 8.216155 7.736883 8.546347 35 H 6.174901 4.652172 7.114097 5.834910 6.967779 36 H 7.647713 6.341372 8.703467 7.575793 8.671484 37 H 6.463154 5.534418 7.556049 6.774771 7.691207 38 H 6.953293 5.251509 7.813077 6.339538 7.545550 39 H 8.744636 6.943005 9.630144 8.022102 9.308769 40 H 11.152235 10.223581 12.387278 11.555195 12.571281 41 H 11.163651 9.422917 12.095396 10.502774 11.794639 42 H 9.271250 8.578450 10.424426 9.811924 10.669314 43 H 2.918953 4.303491 4.249724 5.302162 5.278859 44 H 9.937134 8.431423 10.706434 9.320322 10.423647 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374539 3.334602 0.000000 34 H 9.924506 2.566978 1.782948 0.000000 35 H 8.216354 3.061722 4.256660 4.694777 0.000000 36 H 9.955442 2.505354 4.743357 4.526531 1.777876 37 H 9.003804 2.489528 4.906077 4.832812 1.774882 38 H 8.724920 4.038435 2.560075 3.504350 3.444074 39 H 10.465616 4.291174 4.512846 4.671382 3.443197 40 H 13.936264 4.519375 6.127593 4.697636 6.468640 41 H 12.945127 5.776036 6.578453 6.220290 5.492454 42 H 11.977022 4.679787 3.639202 2.536350 6.705827 43 H 6.621327 5.168724 4.626622 5.191910 5.927370 44 H 11.452007 6.865457 4.777050 5.185850 7.122936 45 H 4.587883 6.828343 5.987991 6.993131 6.630818 46 H 4.602633 5.585722 4.437743 5.914320 3.810928 47 H 2.673018 8.952839 7.771403 9.058201 8.129114 48 H 2.673021 8.063400 6.671930 8.275785 6.063554 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077623 4.621775 2.399864 0.000000 40 H 4.995302 6.212456 5.991679 4.955479 0.000000 41 H 4.453619 6.224432 4.735084 2.503623 4.296627 42 H 6.210649 6.993534 4.582497 5.349880 4.205971 43 H 6.844192 5.659191 6.596715 8.270924 9.355819 44 H 7.145236 8.296226 3.771420 4.611078 6.599778 45 H 7.949057 6.662863 7.476470 9.249032 11.191676 46 H 5.522629 4.943078 4.327255 5.919796 9.460120 47 H 9.684768 8.462152 8.848593 10.690278 13.295985 48 H 7.829866 7.198140 6.429671 8.000177 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132293 0.000000 43 H 10.429065 7.498146 0.000000 44 H 5.515671 4.167306 9.335125 0.000000 45 H 11.601651 9.297534 2.271406 10.387012 0.000000 46 H 8.400228 7.998548 4.771082 7.636485 4.294261 47 H 13.148885 11.253779 4.707466 11.655006 2.462723 48 H 10.447397 10.229935 6.321828 9.306513 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463882333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000356 -0.000002858 -0.000001798 2 9 0.000000186 -0.000002454 -0.000000633 3 9 -0.000000159 0.000001226 -0.000000308 4 8 -0.000000048 0.000001349 0.000000586 5 7 0.000000064 -0.000000994 0.000002786 6 7 0.000000358 0.000000016 -0.000001516 7 7 -0.000000227 0.000000254 0.000003696 8 7 -0.000000194 -0.000000850 0.000004836 9 7 -0.000000030 0.000002770 -0.000000003 10 6 -0.000000041 -0.000000084 0.000000194 11 6 0.000000042 -0.000000521 -0.000001651 12 6 0.000000128 -0.000001416 0.000001398 13 6 0.000000044 0.000000419 -0.000000165 14 6 0.000000072 0.000001072 -0.000002807 15 6 0.000000105 -0.000001331 -0.000001436 16 6 -0.000000005 -0.000000892 -0.000000274 17 6 -0.000000176 0.000001898 0.000000226 18 6 0.000000067 -0.000001065 -0.000001409 19 6 0.000000097 -0.000000636 -0.000000404 20 6 -0.000000267 0.000002246 0.000000162 21 6 -0.000000117 -0.000002328 0.000003328 22 6 0.000000396 -0.000002935 -0.000001619 23 6 0.000000079 0.000000967 -0.000000240 24 6 -0.000000062 -0.000000211 -0.000001115 25 6 -0.000000481 -0.000000041 0.000004756 26 6 0.000000165 -0.000001173 -0.000001147 27 6 -0.000000135 0.000001231 -0.000000379 28 6 0.000000326 -0.000000304 -0.000001002 29 6 -0.000000189 0.000002152 -0.000000280 30 6 -0.000000039 0.000001224 -0.000000388 31 6 -0.000000511 0.000002051 0.000000024 32 1 0.000000315 -0.000001363 -0.000002186 33 1 -0.000000001 -0.000001411 0.000001540 34 1 0.000000243 -0.000002558 0.000000755 35 1 -0.000000026 0.000001986 -0.000002420 36 1 0.000000072 0.000001500 -0.000002882 37 1 0.000000195 0.000000674 -0.000004011 38 1 -0.000000288 0.000001556 0.000001701 39 1 -0.000000317 0.000002849 0.000000440 40 1 0.000000184 -0.000001611 -0.000000713 41 1 -0.000000327 0.000003433 0.000000299 42 1 0.000000119 -0.000003104 0.000002938 43 1 0.000000415 -0.000003728 -0.000001616 44 1 -0.000000418 0.000001012 0.000005774 45 1 0.000000341 -0.000002350 -0.000001800 46 1 -0.000000115 0.000001968 -0.000000281 47 1 0.000000136 -0.000000985 -0.000001207 48 1 -0.000000337 0.000003350 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005774 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000057 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= -3.14D-11 DEPred=-1.72D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.38578731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 -0.00000 0.00000 -0.00001 -0.00001 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00001 -0.00001 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00001 -0.00001 1.30980 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12547 0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96440 -0.00000 0.00000 -0.00001 -0.00001 1.96439 D14 -2.24265 -0.00000 0.00000 -0.00001 -0.00001 -2.24266 D15 -0.17232 -0.00000 0.00000 -0.00001 -0.00001 -0.17233 D16 -0.02048 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01884 -0.00000 0.00000 0.00000 0.00000 -3.01883 D19 0.12906 0.00000 0.00000 0.00001 0.00001 0.12907 D20 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00429 D21 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 -0.00001 -0.00001 -0.91947 D31 1.23168 -0.00000 0.00000 -0.00001 -0.00001 1.23167 D32 -3.00159 0.00000 0.00000 -0.00001 -0.00001 -3.00160 D33 -2.98548 0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 -0.00001 -0.00001 -0.83434 D35 1.21558 0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00001 -0.00001 1.17444 D37 -2.95759 -0.00000 0.00000 -0.00001 -0.00001 -2.95760 D38 -0.90768 -0.00000 0.00000 -0.00001 -0.00001 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 0.00000 0.00000 -0.00000 -0.00000 1.86225 D64 -1.28022 0.00000 0.00000 -0.00000 -0.00000 -1.28022 D65 -2.25864 -0.00000 0.00000 -0.00001 -0.00001 -2.25864 D66 0.88207 0.00000 0.00000 -0.00000 -0.00000 0.88207 D67 -0.17269 -0.00000 0.00000 -0.00000 -0.00000 -0.17270 D68 2.96802 0.00000 0.00000 -0.00000 -0.00000 2.96802 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 -0.00000 0.00000 0.00001 0.00001 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95435 0.00000 0.00000 0.00006 0.00006 -2.95429 D90 0.18742 0.00000 0.00000 0.00006 0.00006 0.18748 D91 0.19612 0.00000 0.00000 0.00006 0.00006 0.19618 D92 -2.94529 0.00000 0.00000 0.00006 0.00006 -2.94523 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.870657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560117 2.612011 2 9 0 -3.552216 -0.911035 1.745661 3 9 0 -6.943068 -0.983051 -1.477817 4 8 0 -0.785007 0.298138 -1.230222 5 7 0 -2.192993 2.003646 0.779019 6 7 0 1.566534 -1.041451 0.239810 7 7 0 -1.985882 2.739947 -0.332037 8 7 0 -3.815961 3.469105 0.763764 9 7 0 8.688781 0.796564 -1.724867 10 6 0 -1.505401 -0.183540 -0.122285 11 6 0 -0.868994 -1.543424 0.285293 12 6 0 -1.379020 0.831678 1.039060 13 6 0 -2.976899 -0.398785 -0.489386 14 6 0 -0.780939 -2.493032 -0.912048 15 6 0 0.495681 -1.356654 0.897396 16 6 0 -3.934029 -0.757216 0.457707 17 6 0 -3.423575 -0.245655 -1.802505 18 6 0 2.664848 -0.936495 1.069396 19 6 0 -5.270648 -0.959330 0.161957 20 6 0 -4.756593 -0.439918 -2.153065 21 6 0 -3.293493 2.441129 1.410257 22 6 0 2.410089 -1.179592 2.391559 23 6 0 -5.655592 -0.793384 -1.159927 24 6 0 3.969124 -0.574429 0.483275 25 6 0 -2.982724 3.607686 -0.296099 26 6 0 5.153937 -0.668090 1.225147 27 6 0 4.027194 -0.127036 -0.842694 28 6 0 6.370085 -0.314351 0.662815 29 6 0 5.239210 0.227682 -1.415827 30 6 0 6.414219 0.135994 -0.662045 31 6 0 7.674200 0.501941 -1.251096 32 1 0 -1.523719 -1.975470 1.049598 33 1 0 -0.333128 1.138600 1.117546 34 1 0 -1.706397 0.406861 1.987943 35 1 0 -0.117200 -2.072663 -1.668197 36 1 0 -1.769026 -2.648662 -1.351117 37 1 0 -0.384577 -3.459312 -0.593058 38 1 0 -1.019292 1.235612 -1.346954 39 1 0 -2.698129 0.024345 -2.560901 40 1 0 -5.980150 -1.232967 0.932562 41 1 0 -5.100863 -0.322024 -3.173293 42 1 0 -3.660557 1.989033 2.321199 43 1 0 3.088551 -1.148496 3.231066 44 1 0 -3.105068 4.364405 -1.057481 45 1 0 5.132294 -1.031842 2.246746 46 1 0 3.108894 -0.059875 -1.414102 47 1 0 7.285565 -0.389908 1.238601 48 1 0 5.282079 0.576253 -2.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733004 4.679089 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972930 3.358162 6.047882 2.988014 0.000000 6 N 2.561388 5.337246 8.681416 3.079811 4.867998 7 N 5.886508 4.483292 6.304540 2.865532 1.348880 8 N 7.040623 4.496589 5.884316 4.818474 2.186739 9 N 9.346851 12.837542 15.734763 9.499778 11.231185 10 C 3.803253 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119659 6.349563 2.386459 3.818173 12 C 3.568441 2.873868 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954435 4.152843 6.369613 2.809249 5.007366 15 C 1.745486 4.159759 7.817685 2.984167 4.305183 16 C 5.219140 1.352134 3.584909 3.725481 3.279756 17 C 6.216641 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253788 9.939945 4.325975 5.685717 19 C 6.529121 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597843 21 C 5.815133 3.378822 5.778009 4.225759 1.341996 22 C 1.715946 6.003198 10.123846 5.050705 5.824231 23 C 7.474332 3.588939 1.339634 4.991889 4.855150 24 C 3.982022 7.633969 11.094539 5.128276 6.686227 25 C 7.007665 4.991187 6.177026 4.081134 2.086264 26 C 4.701166 8.725082 12.399304 6.498730 7.830363 27 C 4.971839 8.047465 11.021923 4.846466 6.772037 28 C 6.076209 9.999032 13.500722 7.426579 8.872030 29 C 6.289647 9.411740 12.242451 6.027488 7.950411 30 C 6.757451 10.306461 13.428882 7.223432 8.924623 31 C 8.191465 11.705104 14.694255 8.461688 10.185185 32 H 2.791068 2.394228 6.061524 3.303417 4.044071 33 H 3.269987 3.867566 7.411385 2.534283 2.078943 34 H 3.209282 2.280920 6.431646 3.349234 2.061067 35 H 4.397436 4.980275 6.914909 2.501696 5.187877 36 H 4.821216 3.973556 5.437005 3.109105 5.134315 37 H 3.894865 4.690124 7.066008 3.832068 5.915816 38 H 5.159946 4.537407 6.326983 0.973331 2.547001 39 H 6.416320 4.488973 4.495267 2.346423 3.915080 40 H 6.945651 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430029 42 H 5.669822 2.958611 5.834440 4.872423 2.128915 43 H 2.452486 6.809009 11.083065 6.082787 6.621423 44 H 7.964790 5.990644 6.595621 4.684768 3.126946 45 H 4.427669 8.699793 12.636816 6.990895 8.064010 46 H 4.900800 7.421520 10.094467 3.914646 6.097369 47 H 6.778662 10.862144 14.497750 8.467741 9.786899 48 H 7.115443 9.888876 12.361816 6.193085 8.263563 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042081 2.254249 0.000000 9 N 7.613453 10.939157 13.027062 0.000000 10 C 3.209970 2.970124 4.411982 10.365821 0.000000 11 C 2.487135 4.469430 5.834295 10.043274 1.555769 12 C 3.581020 2.426866 3.601457 10.440361 1.547696 13 C 4.646238 3.295226 4.151504 11.791666 1.531796 14 C 2.990735 5.401145 6.896868 10.057720 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533826 16 C 5.512210 4.080333 4.239033 12.903999 2.561977 17 C 5.450278 3.625335 4.532013 12.157361 2.550762 18 C 1.380407 6.091760 7.842424 6.862884 4.402048 19 C 6.838118 4.971757 4.699928 14.195384 3.854831 20 C 6.787461 4.593966 4.967207 13.508898 3.841881 21 C 6.092468 2.198801 1.321991 12.494338 3.526307 22 C 2.315317 6.488862 7.938753 7.763513 4.758424 23 C 7.360700 5.161066 5.025301 14.443274 4.321192 24 C 2.459640 6.863813 8.777038 5.388012 5.521769 25 C 6.526670 1.322102 1.355286 12.089988 4.072602 26 C 3.738950 8.063285 9.888798 4.831451 6.811545 27 C 2.839510 6.681127 8.776561 4.833390 5.579587 28 C 4.876649 8.952132 10.866474 3.508777 7.915603 29 C 4.223788 7.725804 9.861722 3.509797 6.879836 30 C 5.069494 8.800635 10.853531 2.596070 7.944421 31 C 6.473673 9.958440 12.036923 1.157859 9.274113 32 H 3.328334 4.935349 5.914345 10.939698 2.141181 33 H 3.021880 2.719780 4.205537 9.465260 2.158579 34 H 3.983172 3.302077 3.914871 11.045206 2.200462 35 H 2.745696 5.332777 7.092705 9.261803 2.808154 36 H 4.029904 5.488412 6.788943 11.017032 2.767011 37 H 3.216605 6.408052 7.849734 10.085598 3.494074 38 H 3.793327 2.056059 4.155115 9.725341 1.936520 39 H 5.212221 3.584637 4.916230 11.443645 2.722621 40 H 7.580832 5.773857 5.178966 15.045214 4.715652 41 H 7.524694 5.210711 5.614629 13.910552 4.717539 42 H 6.390501 3.226154 2.154151 13.049858 3.916042 43 H 3.357917 7.318850 8.664993 7.727038 5.768925 44 H 7.261550 2.101834 2.150317 12.339764 4.910940 45 H 4.091764 8.458425 10.125662 5.636078 7.098656 46 H 2.465318 5.913258 8.071581 5.653778 4.793309 47 H 5.842038 9.910733 11.762709 3.486958 8.898072 48 H 4.859234 7.871153 10.070612 3.488244 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851138 4.491657 17 C 3.545277 3.662696 1.395439 3.581500 4.887162 18 C 3.670316 4.413641 5.877776 4.268768 2.216169 19 C 4.441952 4.372847 2.449437 4.864485 5.826602 20 C 4.719825 4.818156 2.436562 4.643407 6.142646 21 C 4.797958 2.528503 3.431325 6.004329 5.389250 22 C 3.914220 4.497978 6.158665 4.777197 2.434920 23 C 5.055962 5.075968 2.789396 5.168413 6.510608 24 C 4.938171 5.557758 7.015994 5.309526 3.584436 25 C 5.598197 3.472857 4.011135 6.515060 6.178058 26 C 6.158346 6.705480 8.314003 6.566641 4.720264 27 C 5.220265 5.804074 7.018262 5.359188 4.124495 28 C 7.352374 7.842421 9.418111 7.639633 5.970766 29 C 6.583372 7.084649 8.291876 6.625578 5.510190 30 C 7.534128 8.007016 9.407917 7.664502 6.299916 31 C 8.917969 9.344214 10.716223 8.976313 7.720203 32 H 1.095212 2.810895 2.639345 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721006 1.089966 2.898344 4.204260 3.024637 35 H 2.159029 4.166128 3.517007 1.090422 2.733232 36 H 2.170125 4.240026 2.695085 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226431 2.446555 2.690521 3.761481 3.748612 39 H 3.728868 3.918106 2.132587 3.568125 4.905853 40 H 5.161323 5.044254 3.425975 5.658811 6.477108 41 H 5.600210 5.738211 3.423517 5.337438 6.997304 42 H 4.941255 2.861602 3.750794 6.231773 5.522242 43 H 4.949314 5.355854 7.154965 5.826331 3.494613 44 H 6.457981 4.455882 4.798660 7.242042 7.036864 45 H 6.334388 6.879565 8.581736 6.861442 4.839879 46 H 4.573014 5.191748 6.164969 4.615530 3.722035 47 H 8.290731 8.752549 10.406930 8.609118 6.866844 48 H 7.054404 7.520000 8.542396 6.965644 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767125 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391966 8.106087 2.427626 0.000000 21 C 3.398095 4.190175 6.857577 4.126805 4.810235 22 C 6.645752 7.245278 1.368252 8.000836 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905308 7.744991 1.475048 9.253366 9.116278 25 C 4.530515 4.160750 7.376261 5.128552 4.793540 26 C 9.120747 9.105978 2.508358 10.482708 10.472965 27 C 8.091306 7.513273 2.483404 9.388924 8.886500 28 C 10.315665 10.099421 3.779041 11.669341 11.478149 29 C 9.414269 8.684320 3.762842 10.693714 10.045163 30 C 10.446909 9.911029 4.266837 11.764983 11.284585 31 C 11.800697 11.136587 5.705032 13.103477 12.499011 32 H 2.764792 3.838776 4.315548 3.982452 4.802755 33 H 4.122620 4.471435 3.646395 5.449181 5.723257 34 H 2.942625 4.212122 4.664346 4.231381 5.212359 35 H 4.562680 3.779962 4.065106 5.580949 4.942158 36 H 3.396565 2.952241 5.333820 4.171881 3.800952 37 H 4.583017 4.585397 4.292709 5.540185 5.537589 38 H 3.965332 2.860464 4.912197 5.016833 4.174283 39 H 3.354144 1.083668 6.547045 3.872909 2.149219 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330056 4.696267 7.080712 3.993440 5.207700 43 H 7.560506 8.280081 2.212981 8.906819 9.541344 44 H 5.404995 4.680722 8.118810 5.875281 5.197053 45 H 9.245231 9.498285 2.735605 10.610033 10.839687 46 H 7.320705 6.546643 2.670843 8.573780 7.909260 47 H 11.252733 11.133500 4.656008 12.615145 12.510774 48 H 9.752984 8.767689 4.633069 10.977091 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758933 8.821419 0.000000 24 C 7.918238 2.537392 9.766434 0.000000 25 C 2.090236 7.695711 5.221096 8.150197 0.000000 26 C 9.003365 3.025037 11.070240 1.401045 9.316743 27 C 8.078596 3.766071 9.710871 1.400616 7.961524 28 C 10.076511 4.406672 12.172460 2.421670 10.187096 29 C 9.257058 4.947781 10.945537 2.421381 8.959822 30 C 10.190571 5.204644 12.115774 2.791943 10.024425 31 C 11.451355 6.618712 13.392892 4.230154 11.141261 32 H 4.771638 4.231918 4.832361 5.696926 5.925473 33 H 3.247464 3.810822 6.103121 4.673986 3.887819 34 H 2.644020 4.430034 5.190937 5.953024 4.134144 35 H 6.319813 4.864811 5.706897 4.855058 6.508474 36 H 5.987918 5.799206 4.310918 6.371327 6.459722 37 H 6.876792 4.681370 5.933980 5.332519 7.535317 38 H 3.771933 5.618749 5.064295 5.613402 3.253628 39 H 4.686726 7.215970 3.373129 7.353761 4.248605 40 H 4.576604 8.516316 2.162656 9.981162 5.824611 41 H 5.648942 9.387087 2.140922 9.782580 5.311062 42 H 1.081176 6.848204 4.882648 8.255989 3.151150 43 H 7.545279 1.079838 9.791168 2.941992 8.480716 44 H 3.134362 8.546856 5.754864 8.764143 1.080414 45 H 9.151783 2.730055 11.315511 2.161485 9.687353 46 H 7.431190 4.028046 8.798799 2.145881 7.197829 47 H 10.952657 5.071802 13.167737 3.406368 11.125368 48 H 9.584097 5.889877 11.097352 3.406282 9.060888 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148992 8.075955 7.527908 8.390403 33 H 5.777853 4.945380 6.873929 6.188594 7.049741 34 H 6.985812 6.416512 8.216183 7.736874 8.546357 35 H 6.174880 4.652196 7.114081 5.834930 6.967779 36 H 7.647693 6.341392 8.703450 7.575811 8.671483 37 H 6.463120 5.534447 7.556020 6.774795 7.691203 38 H 6.953311 5.251486 7.813094 6.339520 7.545551 39 H 8.744631 6.942991 9.630138 8.022088 9.308760 40 H 11.152246 10.223578 12.387288 11.555192 12.571285 41 H 11.163644 9.422905 12.095389 10.502760 11.794628 42 H 9.271297 8.578432 10.424471 9.811910 10.669331 43 H 2.918959 4.303481 4.249726 5.302152 5.278854 44 H 9.937181 8.431390 10.706479 9.320293 10.423658 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374550 3.334600 0.000000 34 H 9.924516 2.566976 1.782948 0.000000 35 H 8.216354 3.061723 4.256665 4.694778 0.000000 36 H 9.955441 2.505353 4.743359 4.526529 1.777876 37 H 9.003800 2.489528 4.906079 4.832812 1.774882 38 H 8.724922 4.038434 2.560077 3.504352 3.444074 39 H 10.465605 4.291177 4.512845 4.671384 3.443190 40 H 13.936267 4.519379 6.127594 4.697641 6.468633 41 H 12.945115 5.776041 6.578452 6.220292 5.492444 42 H 11.977039 4.679780 3.639204 2.536350 6.705821 43 H 6.621321 5.168726 4.626625 5.191918 5.927369 44 H 11.452018 6.865454 4.777050 5.185850 7.122933 45 H 4.587883 6.828331 5.988050 6.993178 6.630782 46 H 4.602632 5.585734 4.437691 5.914287 3.810980 47 H 2.673017 8.952833 7.771452 9.058242 8.129088 48 H 2.673021 8.063409 6.671899 8.275763 6.063589 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077626 4.621774 2.399860 0.000000 40 H 4.995293 6.212453 5.991676 4.955479 0.000000 41 H 4.453617 6.224431 4.735078 2.503623 4.296627 42 H 6.210637 6.993527 4.582497 5.349875 4.205961 43 H 6.844191 5.659188 6.596712 8.270919 9.355832 44 H 7.145232 8.296223 3.771420 4.611073 6.599768 45 H 7.949021 6.662804 7.476499 9.249028 11.191691 46 H 5.522671 4.943139 4.327206 5.919777 9.460111 47 H 9.684742 8.462109 8.848619 10.690274 13.296000 48 H 7.829897 7.198183 6.429639 8.000160 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132284 0.000000 43 H 10.429064 7.498161 0.000000 44 H 5.515658 4.167306 9.335129 0.000000 45 H 11.601645 9.297606 2.271427 10.387085 0.000000 46 H 8.400213 7.998498 4.771069 7.636410 4.294261 47 H 13.148879 11.253843 4.707473 11.655073 2.462725 48 H 10.447381 10.229900 6.321816 9.306454 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466385485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. 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 3458 3300. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000449 -0.000003516 -0.000001906 2 9 0.000000321 -0.000002362 -0.000000603 3 9 0.000000027 0.000001263 -0.000000277 4 8 -0.000000293 0.000001466 0.000000560 5 7 -0.000000271 -0.000001333 0.000002783 6 7 -0.000000426 -0.000000479 -0.000001051 7 7 -0.000000195 0.000000251 0.000003482 8 7 -0.000000054 -0.000001755 0.000004689 9 7 -0.000000530 0.000002710 0.000000247 10 6 0.000000146 0.000000135 -0.000000197 11 6 0.000000251 -0.000000332 -0.000001631 12 6 0.000000020 -0.000001399 0.000001177 13 6 -0.000000126 0.000000260 0.000000231 14 6 0.000000117 0.000000948 -0.000002858 15 6 0.000000578 -0.000000665 -0.000001894 16 6 0.000000185 -0.000000902 -0.000000317 17 6 -0.000000233 0.000001929 0.000000071 18 6 0.000000118 -0.000001194 -0.000001361 19 6 0.000000098 -0.000000593 -0.000000563 20 6 -0.000000186 0.000002201 0.000000048 21 6 -0.000000088 -0.000001437 0.000003599 22 6 0.000000313 -0.000002530 -0.000001359 23 6 -0.000000313 0.000000915 -0.000000148 24 6 0.000000385 -0.000000427 -0.000000830 25 6 -0.000000234 0.000000246 0.000005029 26 6 0.000000378 -0.000000990 -0.000001360 27 6 -0.000000019 0.000001412 -0.000000820 28 6 -0.000000217 -0.000000275 -0.000001160 29 6 0.000000143 0.000002002 0.000000009 30 6 -0.000000022 0.000001377 -0.000000571 31 6 -0.000000161 0.000002001 -0.000000162 32 1 0.000000180 -0.000001468 -0.000002009 33 1 0.000000075 -0.000001378 0.000001533 34 1 0.000000096 -0.000002591 0.000000865 35 1 -0.000000050 0.000002004 -0.000002326 36 1 0.000000008 0.000001460 -0.000002913 37 1 0.000000185 0.000000681 -0.000004065 38 1 -0.000000222 0.000001497 0.000001781 39 1 -0.000000235 0.000002918 0.000000449 40 1 0.000000215 -0.000001612 -0.000000705 41 1 -0.000000341 0.000003444 0.000000297 42 1 0.000000094 -0.000003147 0.000002919 43 1 0.000000498 -0.000003671 -0.000001595 44 1 -0.000000483 0.000001025 0.000005745 45 1 0.000000285 -0.000002314 -0.000001605 46 1 -0.000000256 0.000001855 -0.000000338 47 1 0.000000141 -0.000000917 -0.000001123 48 1 -0.000000351 0.000003286 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005745 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000110 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= 3.09D-11 DEPred=-1.87D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.50407238D-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: 0.24854 0.75146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 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3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.415227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560134 2.612003 2 9 0 -3.552214 -0.911042 1.745659 3 9 0 -6.943071 -0.983044 -1.477815 4 8 0 -0.785010 0.298140 -1.230225 5 7 0 -2.192990 2.003643 0.779025 6 7 0 1.566533 -1.041454 0.239806 7 7 0 -1.985879 2.739948 -0.332028 8 7 0 -3.815951 3.469109 0.763783 9 7 0 8.688780 0.796569 -1.724864 10 6 0 -1.505402 -0.183541 -0.122288 11 6 0 -0.868995 -1.543427 0.285284 12 6 0 -1.379018 0.831672 1.039061 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780940 -2.493030 -0.912061 15 6 0 0.495680 -1.356660 0.897389 16 6 0 -3.934029 -0.757217 0.457706 17 6 0 -3.423579 -0.245648 -1.802505 18 6 0 2.664847 -0.936499 1.069394 19 6 0 -5.270648 -0.959330 0.161957 20 6 0 -4.756597 -0.439909 -2.153065 21 6 0 -3.293484 2.441129 1.410270 22 6 0 2.410086 -1.179603 2.391555 23 6 0 -5.655595 -0.793379 -1.159926 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982716 3.607692 -0.296083 26 6 0 5.153929 -0.668043 1.225163 27 6 0 4.027200 -0.127084 -0.842710 28 6 0 6.370077 -0.314303 0.662832 29 6 0 5.239216 0.227635 -1.415842 30 6 0 6.414218 0.135995 -0.662044 31 6 0 7.674199 0.501944 -1.251094 32 1 0 -1.523720 -1.975476 1.049587 33 1 0 -0.333125 1.138593 1.117548 34 1 0 -1.706396 0.406851 1.987942 35 1 0 -0.117200 -2.072658 -1.668207 36 1 0 -1.769026 -2.648657 -1.351132 37 1 0 -0.384579 -3.459311 -0.593075 38 1 0 -1.019292 1.235616 -1.346951 39 1 0 -2.698133 0.024355 -2.560901 40 1 0 -5.980149 -1.232969 0.932562 41 1 0 -5.100868 -0.322012 -3.173291 42 1 0 -3.660549 1.989031 2.321211 43 1 0 3.088547 -1.148513 3.231064 44 1 0 -3.105060 4.364415 -1.057460 45 1 0 5.132282 -1.031754 2.246776 46 1 0 3.108905 -0.059959 -1.414131 47 1 0 7.285551 -0.389821 1.238631 48 1 0 5.282090 0.576169 -2.441618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536145 4.239743 6.294796 0.000000 5 N 4.972932 3.358162 6.047883 2.988014 0.000000 6 N 2.561387 5.337243 8.681417 3.079814 4.867996 7 N 5.886510 4.483292 6.304542 2.865532 1.348880 8 N 7.040623 4.496594 5.884327 4.818476 2.186739 9 N 9.346853 12.837538 15.734765 9.499779 11.231181 10 C 3.803254 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568443 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954434 4.152844 6.369615 2.809248 5.007366 15 C 1.745486 4.159757 7.817685 2.984170 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253785 9.939946 4.325978 5.685713 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815133 3.378827 5.778017 4.225761 1.341996 22 C 1.715946 6.003193 10.123844 5.050708 5.824227 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633965 11.094540 5.128278 6.686222 25 C 7.007667 4.991191 6.177034 4.081135 2.086264 26 C 4.701166 8.725072 12.399303 6.498725 7.830336 27 C 4.971841 8.047468 11.021927 4.846477 6.772059 28 C 6.076209 9.999023 13.500722 7.426574 8.872006 29 C 6.289649 9.411743 12.242455 6.027497 7.950430 30 C 6.757453 10.306458 13.428883 7.223434 8.924619 31 C 8.191466 11.705101 14.694257 8.461689 10.185181 32 H 2.791068 2.394227 6.061522 3.303417 4.044071 33 H 3.269989 3.867564 7.411385 2.534284 2.078944 34 H 3.209283 2.280918 6.431644 3.349234 2.061067 35 H 4.397435 4.980276 6.914913 2.501696 5.187877 36 H 4.821216 3.973559 5.437008 3.109103 5.134316 37 H 3.894864 4.690124 7.066009 3.832068 5.915816 38 H 5.159949 4.537408 6.326985 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346423 3.915080 40 H 6.945647 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669821 2.958617 5.834447 4.872425 2.128915 43 H 2.452485 6.809003 11.083062 6.082790 6.621421 44 H 7.964792 5.990648 6.595631 4.684770 3.126946 45 H 4.427669 8.699779 12.636815 6.990886 8.063965 46 H 4.900803 7.421530 10.094472 3.914668 6.097415 47 H 6.778661 10.862132 14.497748 8.467732 9.786861 48 H 7.115445 9.888883 12.361821 6.193099 8.263598 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939153 13.027054 0.000000 10 C 3.209970 2.970124 4.411985 10.365820 0.000000 11 C 2.487135 4.469430 5.834298 10.043273 1.555770 12 C 3.581017 2.426866 3.601457 10.440358 1.547696 13 C 4.646239 3.295228 4.151510 11.791666 1.531796 14 C 2.990736 5.401146 6.896872 10.057719 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512209 4.080335 4.239040 12.903998 2.561977 17 C 5.450280 3.625337 4.532021 12.157363 2.550762 18 C 1.380407 6.091757 7.842418 6.862884 4.402048 19 C 6.838118 4.971759 4.699937 14.195384 3.854831 20 C 6.787463 4.593969 4.967217 13.508901 3.841881 21 C 6.092465 2.198801 1.321991 12.494331 3.526310 22 C 2.315317 6.488860 7.938747 7.763515 4.758424 23 C 7.360701 5.161069 5.025311 14.443275 4.321192 24 C 2.459640 6.863809 8.777031 5.388013 5.521768 25 C 6.526668 1.322102 1.355286 12.089982 4.072604 26 C 3.738954 8.063256 9.888763 4.831451 6.811538 27 C 2.839506 6.681152 8.776584 4.833390 5.579595 28 C 4.876652 8.952105 10.866441 3.508777 7.915597 29 C 4.223785 7.725825 9.861743 3.509797 6.879841 30 C 5.069494 8.800632 10.853524 2.596070 7.944421 31 C 6.473673 9.958437 12.036916 1.157859 9.274113 32 H 3.328334 4.935350 5.914348 10.939697 2.141181 33 H 3.021876 2.719780 4.205536 9.465256 2.158579 34 H 3.983168 3.302077 3.914870 11.045203 2.200462 35 H 2.745697 5.332777 7.092708 9.261801 2.808155 36 H 4.029905 5.488411 6.788949 11.017031 2.767011 37 H 3.216608 6.408052 7.849738 10.085599 3.494075 38 H 3.793328 2.056059 4.155117 9.725340 1.936520 39 H 5.212225 3.584638 4.916235 11.443648 2.722620 40 H 7.580831 5.773859 5.178975 15.045213 4.715652 41 H 7.524697 5.210714 5.614638 13.910556 4.717539 42 H 6.390498 3.226154 2.154151 13.049851 3.916045 43 H 3.357917 7.318849 8.664987 7.727042 5.768926 44 H 7.261549 2.101835 2.150317 12.339758 4.910942 45 H 4.091771 8.458379 10.125606 5.636078 7.098646 46 H 2.465310 5.913312 8.071633 5.653778 4.793324 47 H 5.842042 9.910694 11.762660 3.486958 8.898062 48 H 4.859229 7.871194 10.070653 3.488244 7.212940 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413637 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864487 5.826600 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431330 6.004334 5.389250 22 C 3.914220 4.497975 6.158664 4.777198 2.434920 23 C 5.055962 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557754 7.015994 5.309528 3.584436 25 C 5.598199 3.472857 4.011140 6.515063 6.178058 26 C 6.158350 6.705459 8.313999 6.566656 4.720267 27 C 5.220260 5.804090 7.018268 5.359171 4.124492 28 C 7.352377 7.842402 9.418106 7.639645 5.970767 29 C 6.583368 7.084662 8.291881 6.625563 5.510187 30 C 7.534128 8.007013 9.407917 7.664501 6.299916 31 C 8.917968 9.344210 10.716223 8.976312 7.720202 32 H 1.095212 2.810895 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638499 34 H 2.721006 1.089966 2.898343 4.204259 3.024635 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690522 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658813 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941258 2.861602 3.750799 6.231778 5.522241 43 H 4.949314 5.355852 7.154963 5.826331 3.494613 44 H 6.457983 4.455882 4.798666 7.242045 7.036864 45 H 6.334397 6.879532 8.581729 6.861470 4.839885 46 H 4.573005 5.191783 6.164981 4.615496 3.722030 47 H 8.290736 8.752522 10.406923 8.609138 6.866847 48 H 7.054398 7.520024 8.542404 6.965620 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398102 4.190182 6.857571 4.126813 4.810243 22 C 6.645749 7.245278 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744993 1.475048 9.253365 9.116281 25 C 4.530521 4.160757 7.376257 5.128559 4.793548 26 C 9.120741 9.105977 2.508359 10.482703 10.472965 27 C 8.091310 7.513279 2.483405 9.388928 8.886505 28 C 10.315660 10.099420 3.779041 11.669336 11.478150 29 C 9.414273 8.684326 3.762842 10.693717 10.045168 30 C 10.446908 9.911031 4.266838 11.764983 11.284588 31 C 11.800696 11.136589 5.705032 13.103477 12.499013 32 H 2.764790 3.838775 4.315548 3.982451 4.802753 33 H 4.122620 4.471435 3.646390 5.449180 5.723258 34 H 2.942622 4.212121 4.664342 4.231379 5.212357 35 H 4.562682 3.779966 4.065107 5.580953 4.942162 36 H 3.396568 2.952242 5.333821 4.171885 3.800953 37 H 4.583018 4.585398 4.292712 5.540186 5.537590 38 H 3.965332 2.860466 4.912197 5.016834 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330063 4.696273 7.080706 3.993448 5.207707 43 H 7.560502 8.280082 2.212982 8.906815 9.541344 44 H 5.405001 4.680729 8.118806 5.875288 5.197062 45 H 9.245222 9.498283 2.735606 10.610027 10.839686 46 H 7.320714 6.546652 2.670844 8.573788 7.909267 47 H 11.252724 11.133497 4.656008 12.615139 12.510773 48 H 9.752991 8.767697 4.633069 10.977096 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758941 8.821418 0.000000 24 C 7.918231 2.537393 9.766435 0.000000 25 C 2.090236 7.695707 5.221104 8.150191 0.000000 26 C 9.003333 3.025035 11.070238 1.401045 9.316710 27 C 8.078617 3.766076 9.710875 1.400617 7.961549 28 C 10.076481 4.406671 12.172458 2.421670 10.187065 29 C 9.257075 4.947784 10.945541 2.421382 8.959845 30 C 10.190565 5.204646 12.115775 2.791944 10.024419 31 C 11.451348 6.618714 13.392893 4.230154 11.141255 32 H 4.771641 4.231918 4.832359 5.696926 5.925475 33 H 3.247462 3.810818 6.103121 4.673980 3.887819 34 H 2.644020 4.430030 5.190935 5.953020 4.134143 35 H 6.319816 4.864811 5.706902 4.855058 6.508477 36 H 5.987924 5.799207 4.310920 6.371328 6.459726 37 H 6.876796 4.681372 5.933981 5.332522 7.535321 38 H 3.771934 5.618750 5.064297 5.613401 3.253629 39 H 4.686730 7.215971 3.373129 7.353765 4.248610 40 H 4.576611 8.516312 2.162656 9.981160 5.824617 41 H 5.648949 9.387088 2.140922 9.782583 5.311070 42 H 1.081176 6.848196 4.882656 8.255981 3.151150 43 H 7.545273 1.079838 9.791166 2.941994 8.480712 44 H 3.134362 8.546852 5.754873 8.764138 1.080414 45 H 9.151731 2.730049 11.315508 2.161486 9.687300 46 H 7.431236 4.028051 8.798806 2.145880 7.197885 47 H 10.952613 5.071800 13.167734 3.406368 11.125321 48 H 9.584132 5.889882 11.097358 3.406282 9.060931 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148988 8.075958 7.527904 8.390402 33 H 5.777826 4.945400 6.873906 6.188610 7.049737 34 H 6.985792 6.416525 8.216166 7.736885 8.546354 35 H 6.174895 4.652177 7.114092 5.834914 6.967778 36 H 7.647707 6.341376 8.703462 7.575797 8.671483 37 H 6.463145 5.534424 7.556040 6.774776 7.691204 38 H 6.953297 5.251503 7.813081 6.339534 7.545550 39 H 8.744631 6.942998 9.630139 8.022094 9.308763 40 H 11.152240 10.223581 12.387283 11.555195 12.571284 41 H 11.163646 9.422910 12.095391 10.502766 11.794632 42 H 9.271266 8.578450 10.424443 9.811926 10.669324 43 H 2.918954 4.303489 4.249724 5.302159 5.278858 44 H 9.937147 8.431417 10.706447 9.320318 10.423653 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374547 3.334600 0.000000 34 H 9.924513 2.566976 1.782948 0.000000 35 H 8.216353 3.061723 4.256663 4.694777 0.000000 36 H 9.955440 2.505353 4.743358 4.526529 1.777876 37 H 9.003801 2.489528 4.906078 4.832812 1.774882 38 H 8.724921 4.038435 2.560077 3.504351 3.444074 39 H 10.465608 4.291176 4.512845 4.671383 3.443194 40 H 13.936266 4.519378 6.127594 4.697638 6.468636 41 H 12.945118 5.776039 6.578453 6.220291 5.492449 42 H 11.977032 4.679784 3.639202 2.536350 6.705825 43 H 6.621326 5.168725 4.626623 5.191915 5.927369 44 H 11.452013 6.865457 4.777050 5.185850 7.122936 45 H 4.587883 6.828340 5.988008 6.993146 6.630809 46 H 4.602632 5.585725 4.437736 5.914316 3.810940 47 H 2.673017 8.952838 7.771418 9.058216 8.129106 48 H 2.673021 8.063402 6.671928 8.275784 6.063561 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077625 4.621775 2.399861 0.000000 40 H 4.995296 6.212454 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210644 6.993531 4.582498 5.349879 4.205969 43 H 6.844191 5.659190 6.596714 8.270921 9.355827 44 H 7.145236 8.296226 3.771421 4.611078 6.599775 45 H 7.949048 6.662848 7.476476 9.249028 11.191683 46 H 5.522639 4.943092 4.327243 5.919788 9.460118 47 H 9.684760 8.462140 8.848599 10.690273 13.295992 48 H 7.829872 7.198149 6.429664 8.000168 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429064 7.498153 0.000000 44 H 5.515668 4.167306 9.335126 0.000000 45 H 11.601647 9.297556 2.271411 10.387031 0.000000 46 H 8.400220 7.998540 4.771079 7.636469 4.294261 47 H 13.148880 11.253800 4.707468 11.655024 2.462723 48 H 10.447387 10.229932 6.321825 9.306502 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463883366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003182 -0.000001871 2 9 0.000000286 -0.000002411 -0.000000517 3 9 -0.000000104 0.000001235 -0.000000297 4 8 -0.000000218 0.000001442 0.000000586 5 7 -0.000000057 -0.000001146 0.000002740 6 7 0.000000247 -0.000000228 -0.000001317 7 7 -0.000000244 0.000000238 0.000003745 8 7 -0.000000235 -0.000001231 0.000004731 9 7 -0.000000226 0.000002750 0.000000089 10 6 -0.000000034 -0.000000020 0.000000107 11 6 0.000000131 -0.000000397 -0.000001691 12 6 0.000000012 -0.000001366 0.000001249 13 6 -0.000000022 0.000000355 -0.000000057 14 6 0.000000070 0.000001029 -0.000002801 15 6 0.000000005 -0.000001068 -0.000001530 16 6 0.000000143 -0.000000863 -0.000000482 17 6 -0.000000208 0.000001895 0.000000242 18 6 0.000000340 -0.000001125 -0.000001196 19 6 0.000000047 -0.000000627 -0.000000465 20 6 -0.000000173 0.000002224 0.000000140 21 6 0.000000030 -0.000002001 0.000003481 22 6 0.000000350 -0.000002660 -0.000001716 23 6 -0.000000049 0.000000964 -0.000000223 24 6 -0.000000015 -0.000000313 -0.000001093 25 6 -0.000000274 0.000000077 0.000004775 26 6 0.000000116 -0.000001133 -0.000001308 27 6 -0.000000063 0.000001318 -0.000000403 28 6 0.000000149 -0.000000333 -0.000001027 29 6 -0.000000241 0.000002099 -0.000000163 30 6 -0.000000053 0.000001289 -0.000000443 31 6 -0.000000241 0.000002054 -0.000000099 32 1 0.000000274 -0.000001420 -0.000002114 33 1 0.000000013 -0.000001393 0.000001527 34 1 0.000000188 -0.000002561 0.000000802 35 1 -0.000000026 0.000001994 -0.000002393 36 1 0.000000049 0.000001476 -0.000002899 37 1 0.000000203 0.000000655 -0.000004040 38 1 -0.000000230 0.000001553 0.000001718 39 1 -0.000000316 0.000002870 0.000000458 40 1 0.000000195 -0.000001613 -0.000000704 41 1 -0.000000339 0.000003434 0.000000306 42 1 0.000000088 -0.000003127 0.000002956 43 1 0.000000432 -0.000003697 -0.000001635 44 1 -0.000000470 0.000001019 0.000005765 45 1 0.000000333 -0.000002386 -0.000001681 46 1 -0.000000143 0.000001953 -0.000000297 47 1 0.000000158 -0.000000990 -0.000001176 48 1 -0.000000318 0.000003369 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 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= -2.50D-11 DEPred=-6.42D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.76588705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74069 0.25931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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 0.000007 0.000004 NO Predicted change in Energy=-6.054027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560133 2.612004 2 9 0 -3.552212 -0.911040 1.745660 3 9 0 -6.943072 -0.983046 -1.477811 4 8 0 -0.785010 0.298140 -1.230226 5 7 0 -2.192990 2.003644 0.779022 6 7 0 1.566534 -1.041454 0.239807 7 7 0 -1.985880 2.739948 -0.332031 8 7 0 -3.815953 3.469108 0.763776 9 7 0 8.688781 0.796569 -1.724863 10 6 0 -1.505402 -0.183540 -0.122289 11 6 0 -0.868994 -1.543426 0.285284 12 6 0 -1.379018 0.831674 1.039059 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780940 -2.493030 -0.912060 15 6 0 0.495680 -1.356659 0.897389 16 6 0 -3.934028 -0.757217 0.457707 17 6 0 -3.423580 -0.245650 -1.802504 18 6 0 2.664847 -0.936499 1.069394 19 6 0 -5.270648 -0.959330 0.161959 20 6 0 -4.756598 -0.439912 -2.153063 21 6 0 -3.293485 2.441129 1.410266 22 6 0 2.410086 -1.179601 2.391556 23 6 0 -5.655596 -0.793380 -1.159924 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982719 3.607689 -0.296089 26 6 0 5.153931 -0.668055 1.225160 27 6 0 4.027199 -0.127071 -0.842705 28 6 0 6.370079 -0.314315 0.662829 29 6 0 5.239215 0.227648 -1.415837 30 6 0 6.414219 0.135995 -0.662043 31 6 0 7.674200 0.501944 -1.251092 32 1 0 -1.523720 -1.975475 1.049587 33 1 0 -0.333125 1.138595 1.117545 34 1 0 -1.706395 0.406854 1.987941 35 1 0 -0.117200 -2.072658 -1.668206 36 1 0 -1.769026 -2.648657 -1.351130 37 1 0 -0.384578 -3.459311 -0.593074 38 1 0 -1.019292 1.235616 -1.346953 39 1 0 -2.698135 0.024353 -2.560901 40 1 0 -5.980148 -1.232968 0.932565 41 1 0 -5.100870 -0.322015 -3.173289 42 1 0 -3.660549 1.989032 2.321207 43 1 0 3.088547 -1.148509 3.231064 44 1 0 -3.105063 4.364411 -1.057468 45 1 0 5.132285 -1.031777 2.246769 46 1 0 3.108903 -0.059937 -1.414123 47 1 0 7.285555 -0.389843 1.238625 48 1 0 5.282088 0.576191 -2.441609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536146 4.239743 6.294796 0.000000 5 N 4.972933 3.358162 6.047883 2.988014 0.000000 6 N 2.561387 5.337242 8.681417 3.079816 4.867997 7 N 5.886512 4.483292 6.304542 2.865530 1.348880 8 N 7.040624 4.496592 5.884323 4.818474 2.186739 9 N 9.346852 12.837537 15.734767 9.499780 11.231180 10 C 3.803255 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568445 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954434 4.152845 6.369615 2.809248 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216642 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253783 9.939946 4.325980 5.685714 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597844 21 C 5.815135 3.378826 5.778014 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050710 5.824227 23 C 7.474329 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633964 11.094540 5.128280 6.686223 25 C 7.007668 4.991189 6.177031 4.081133 2.086264 26 C 4.701166 8.725072 12.399304 6.498729 7.830342 27 C 4.971841 8.047466 11.021928 4.846476 6.772053 28 C 6.076209 9.999022 13.500723 7.426578 8.872011 29 C 6.289649 9.411741 12.242456 6.027497 7.950424 30 C 6.757452 10.306457 13.428884 7.223436 8.924619 31 C 8.191466 11.705100 14.694258 8.461691 10.185181 32 H 2.791068 2.394226 6.061520 3.303417 4.044071 33 H 3.269992 3.867564 7.411385 2.534283 2.078943 34 H 3.209284 2.280918 6.431644 3.349234 2.061067 35 H 4.397435 4.980276 6.914914 2.501696 5.187877 36 H 4.821216 3.973560 5.437009 3.109103 5.134316 37 H 3.894863 4.690125 7.066010 3.832069 5.915816 38 H 5.159950 4.537408 6.326986 0.973331 2.546999 39 H 6.416322 4.488973 4.495267 2.346423 3.915079 40 H 6.945645 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430029 42 H 5.669823 2.958616 5.834444 4.872424 2.128915 43 H 2.452485 6.809001 11.083061 6.082791 6.621421 44 H 7.964794 5.990646 6.595627 4.684767 3.126946 45 H 4.427669 8.699780 12.636815 6.990891 8.063976 46 H 4.900802 7.421527 10.094473 3.914665 6.097403 47 H 6.778661 10.862132 14.497749 8.467737 9.786870 48 H 7.115445 9.888880 12.361823 6.193097 8.263588 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042079 2.254249 0.000000 9 N 7.613453 10.939154 13.027055 0.000000 10 C 3.209971 2.970124 4.411983 10.365820 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555770 12 C 3.581017 2.426866 3.601457 10.440357 1.547696 13 C 4.646240 3.295227 4.151507 11.791667 1.531796 14 C 2.990736 5.401145 6.896870 10.057719 2.546041 15 C 1.295568 4.944876 6.472716 8.867891 2.533827 16 C 5.512209 4.080334 4.239037 12.903998 2.561977 17 C 5.450281 3.625337 4.532017 12.157365 2.550762 18 C 1.380407 6.091758 7.842420 6.862884 4.402049 19 C 6.838118 4.971759 4.699934 14.195384 3.854831 20 C 6.787464 4.593968 4.967212 13.508903 3.841881 21 C 6.092466 2.198801 1.321991 12.494331 3.526309 22 C 2.315317 6.488860 7.938748 7.763514 4.758424 23 C 7.360702 5.161069 5.025307 14.443276 4.321192 24 C 2.459640 6.863810 8.777032 5.388012 5.521769 25 C 6.526669 1.322102 1.355286 12.089983 4.072603 26 C 3.738953 8.063264 9.888772 4.831451 6.811540 27 C 2.839507 6.681145 8.776578 4.833390 5.579593 28 C 4.876651 8.952112 10.866449 3.508777 7.915599 29 C 4.223786 7.725819 9.861737 3.509797 6.879840 30 C 5.069494 8.800632 10.853525 2.596069 7.944421 31 C 6.473673 9.958437 12.036917 1.157859 9.274113 32 H 3.328334 4.935349 5.914347 10.939697 2.141181 33 H 3.021877 2.719779 4.205536 9.465255 2.158579 34 H 3.983168 3.302077 3.914871 11.045201 2.200462 35 H 2.745697 5.332776 7.092706 9.261801 2.808154 36 H 4.029906 5.488411 6.788946 11.017031 2.767011 37 H 3.216607 6.408051 7.849737 10.085598 3.494075 38 H 3.793329 2.056058 4.155115 9.725341 1.936520 39 H 5.212226 3.584637 4.916231 11.443650 2.722620 40 H 7.580831 5.773859 5.178972 15.045213 4.715652 41 H 7.524699 5.210713 5.614634 13.910559 4.717539 42 H 6.390498 3.226154 2.154151 13.049851 3.916044 43 H 3.357917 7.318849 8.664988 7.727041 5.768926 44 H 7.261550 2.101835 2.150317 12.339760 4.910940 45 H 4.091769 8.458391 10.125620 5.636078 7.098649 46 H 2.465312 5.913298 8.071619 5.653777 4.793321 47 H 5.842041 9.910704 11.762672 3.486958 8.898065 48 H 4.859230 7.871183 10.070641 3.488244 7.212937 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413638 5.877776 4.268770 2.216169 19 C 4.441951 4.372846 2.449436 4.864487 5.826600 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431328 6.004333 5.389250 22 C 3.914220 4.497976 6.158664 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557755 7.015994 5.309528 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158349 6.705463 8.314000 6.566653 4.720266 27 C 5.220261 5.804085 7.018267 5.359176 4.124493 28 C 7.352376 7.842406 9.418108 7.639642 5.970767 29 C 6.583368 7.084657 8.291881 6.625567 5.510188 30 C 7.534128 8.007012 9.407918 7.664502 6.299916 31 C 8.917968 9.344210 10.716224 8.976313 7.720202 32 H 1.095212 2.810896 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905856 40 H 5.161322 5.044253 3.425975 5.658813 6.477105 41 H 5.600210 5.738211 3.423518 5.337440 6.997306 42 H 4.941257 2.861602 3.750797 6.231777 5.522241 43 H 4.949314 5.355851 7.154963 5.826332 3.494614 44 H 6.457981 4.455882 4.798663 7.242042 7.036864 45 H 6.334395 6.879540 8.581731 6.861463 4.839884 46 H 4.573007 5.191773 6.164979 4.615505 3.722031 47 H 8.290735 8.752528 10.406925 8.609133 6.866846 48 H 7.054399 7.520017 8.542403 6.965626 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190179 6.857572 4.126810 4.810240 22 C 6.645748 7.245279 1.368252 8.000831 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744995 1.475048 9.253365 9.116282 25 C 4.530519 4.160753 7.376259 5.128556 4.793545 26 C 9.120742 9.105979 2.508359 10.482704 10.472966 27 C 8.091309 7.513280 2.483405 9.388927 8.886507 28 C 10.315660 10.099422 3.779041 11.669337 11.478151 29 C 9.414272 8.684327 3.762842 10.693717 10.045169 30 C 10.446907 9.911033 4.266838 11.764983 11.284590 31 C 11.800696 11.136591 5.705032 13.103477 12.499015 32 H 2.764789 3.838774 4.315548 3.982450 4.802752 33 H 4.122619 4.471435 3.646392 5.449180 5.723257 34 H 2.942622 4.212121 4.664342 4.231379 5.212357 35 H 4.562682 3.779966 4.065107 5.580953 4.942162 36 H 3.396568 2.952242 5.333822 4.171885 3.800953 37 H 4.583018 4.585398 4.292711 5.540186 5.537590 38 H 3.965333 2.860467 4.912199 5.016835 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330061 4.696270 7.080707 3.993445 5.207704 43 H 7.560501 8.280082 2.212982 8.906814 9.541344 44 H 5.404998 4.680725 8.118808 5.875285 5.197058 45 H 9.245223 9.498285 2.735605 10.610027 10.839688 46 H 7.320712 6.546652 2.670844 8.573787 7.909268 47 H 11.252725 11.133500 4.656008 12.615140 12.510775 48 H 9.752990 8.767698 4.633069 10.977096 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758938 8.821417 0.000000 24 C 7.918232 2.537393 9.766435 0.000000 25 C 2.090236 7.695708 5.221101 8.150193 0.000000 26 C 9.003340 3.025036 11.070239 1.401045 9.316719 27 C 8.078611 3.766074 9.710875 1.400617 7.961543 28 C 10.076488 4.406672 12.172459 2.421670 10.187073 29 C 9.257070 4.947783 10.945542 2.421382 8.959839 30 C 10.190565 5.204646 12.115777 2.791944 10.024421 31 C 11.451349 6.618714 13.392894 4.230154 11.141256 32 H 4.771641 4.231918 4.832358 5.696926 5.925474 33 H 3.247463 3.810820 6.103121 4.673981 3.887818 34 H 2.644020 4.430029 5.190935 5.953020 4.134143 35 H 6.319815 4.864812 5.706902 4.855059 6.508475 36 H 5.987923 5.799207 4.310921 6.371328 6.459724 37 H 6.876795 4.681372 5.933981 5.332521 7.535319 38 H 3.771933 5.618750 5.064298 5.613403 3.253627 39 H 4.686728 7.215973 3.373129 7.353767 4.248606 40 H 4.576609 8.516310 2.162656 9.981159 5.824615 41 H 5.648946 9.387088 2.140922 9.782585 5.311066 42 H 1.081176 6.848197 4.882653 8.255982 3.151150 43 H 7.545273 1.079838 9.791165 2.941994 8.480713 44 H 3.134362 8.546853 5.754869 8.764140 1.080414 45 H 9.151744 2.730051 11.315509 2.161486 9.687314 46 H 7.431224 4.028050 8.798806 2.145880 7.197870 47 H 10.952623 5.071800 13.167735 3.406368 11.125334 48 H 9.584122 5.889880 11.097359 3.406282 9.060920 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806702 6.148989 8.075957 7.527905 8.390402 33 H 5.777833 4.945393 6.873911 6.188604 7.049737 34 H 6.985795 6.416520 8.216169 7.736880 8.546353 35 H 6.174892 4.652182 7.114090 5.834919 6.967779 36 H 7.647704 6.341381 8.703459 7.575801 8.671483 37 H 6.463138 5.534429 7.556035 6.774780 7.691204 38 H 6.953302 5.251500 7.813086 6.339531 7.545551 39 H 8.744634 6.942999 9.630142 8.022096 9.308766 40 H 11.152240 10.223580 12.387283 11.555194 12.571283 41 H 11.163648 9.422912 12.095393 10.502768 11.794635 42 H 9.271273 8.578444 10.424448 9.811920 10.669324 43 H 2.918956 4.303487 4.249725 5.302158 5.278857 44 H 9.937156 8.431411 10.706456 9.320312 10.423655 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374546 3.334601 0.000000 34 H 9.924512 2.566977 1.782948 0.000000 35 H 8.216353 3.061723 4.256663 4.694777 0.000000 36 H 9.955441 2.505353 4.743358 4.526530 1.777876 37 H 9.003800 2.489528 4.906078 4.832812 1.774882 38 H 8.724922 4.038435 2.560076 3.504351 3.444074 39 H 10.465611 4.291176 4.512845 4.671383 3.443194 40 H 13.936265 4.519376 6.127593 4.697638 6.468636 41 H 12.945121 5.776038 6.578452 6.220291 5.492449 42 H 11.977032 4.679783 3.639203 2.536350 6.705824 43 H 6.621324 5.168725 4.626624 5.191914 5.927370 44 H 11.452015 6.865455 4.777050 5.185850 7.122933 45 H 4.587883 6.828338 5.988018 6.993153 6.630803 46 H 4.602632 5.585727 4.437722 5.914307 3.810950 47 H 2.673017 8.952836 7.771426 9.058220 8.129102 48 H 2.673021 8.063404 6.671918 8.275777 6.063569 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077625 4.621775 2.399863 0.000000 40 H 4.995297 6.212454 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296627 42 H 6.210643 6.993530 4.582497 5.349877 4.205966 43 H 6.844192 5.659190 6.596714 8.270922 9.355825 44 H 7.145233 8.296223 3.771419 4.611074 6.599773 45 H 7.949042 6.662837 7.476483 9.249031 11.191683 46 H 5.522647 4.943103 4.327235 5.919788 9.460116 47 H 9.684756 8.462132 8.848605 10.690277 13.295992 48 H 7.829879 7.198157 6.429658 8.000170 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429065 7.498153 0.000000 44 H 5.515663 4.167306 9.335127 0.000000 45 H 11.601649 9.297567 2.271415 10.387046 0.000000 46 H 8.400222 7.998528 4.771076 7.636454 4.294261 47 H 13.148882 11.253809 4.707469 11.655038 2.462723 48 H 10.447390 10.229922 6.321823 9.306490 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464805072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000358 -0.000003034 -0.000001829 2 9 0.000000236 -0.000002420 -0.000000601 3 9 -0.000000113 0.000001237 -0.000000304 4 8 -0.000000127 0.000001355 0.000000553 5 7 -0.000000047 -0.000001126 0.000002848 6 7 0.000000107 -0.000000102 -0.000001327 7 7 -0.000000345 0.000000165 0.000003636 8 7 -0.000000199 -0.000001221 0.000004695 9 7 -0.000000268 0.000002727 0.000000113 10 6 0.000000018 -0.000000002 0.000000085 11 6 0.000000130 -0.000000434 -0.000001653 12 6 0.000000082 -0.000001386 0.000001314 13 6 -0.000000041 0.000000333 -0.000000072 14 6 0.000000086 0.000001027 -0.000002825 15 6 0.000000262 -0.000001160 -0.000001596 16 6 0.000000089 -0.000000873 -0.000000327 17 6 -0.000000179 0.000001903 0.000000202 18 6 0.000000131 -0.000001088 -0.000001375 19 6 0.000000085 -0.000000626 -0.000000452 20 6 -0.000000231 0.000002230 0.000000113 21 6 -0.000000004 -0.000002044 0.000003423 22 6 0.000000380 -0.000002831 -0.000001581 23 6 -0.000000045 0.000000949 -0.000000199 24 6 0.000000078 -0.000000281 -0.000001030 25 6 -0.000000306 0.000000232 0.000004880 26 6 0.000000170 -0.000001105 -0.000001250 27 6 -0.000000125 0.000001273 -0.000000472 28 6 0.000000073 -0.000000364 -0.000000840 29 6 -0.000000281 0.000002080 -0.000000261 30 6 -0.000000141 0.000001249 -0.000000407 31 6 -0.000000008 0.000002150 -0.000000222 32 1 0.000000271 -0.000001403 -0.000002113 33 1 0.000000041 -0.000001416 0.000001550 34 1 0.000000190 -0.000002567 0.000000793 35 1 -0.000000031 0.000001993 -0.000002389 36 1 0.000000050 0.000001487 -0.000002894 37 1 0.000000192 0.000000674 -0.000004035 38 1 -0.000000267 0.000001536 0.000001733 39 1 -0.000000286 0.000002882 0.000000450 40 1 0.000000197 -0.000001613 -0.000000704 41 1 -0.000000335 0.000003439 0.000000295 42 1 0.000000102 -0.000003116 0.000002934 43 1 0.000000444 -0.000003715 -0.000001619 44 1 -0.000000455 0.000001030 0.000005760 45 1 0.000000330 -0.000002324 -0.000001724 46 1 -0.000000138 0.000001913 -0.000000309 47 1 0.000000184 -0.000000941 -0.000001161 48 1 -0.000000314 0.000003331 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 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= 2.55D-11 DEPred=-6.05D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.18541579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 0.00000 0.00001 0.00001 3.12611 D5 -2.89204 0.00000 0.00000 0.00000 0.00000 -2.89203 D6 -0.81315 -0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02887 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05513 D12 3.12546 -0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96439 -0.00000 0.00000 0.00001 0.00001 1.96440 D14 -2.24265 0.00000 0.00000 0.00001 0.00001 -2.24265 D15 -0.17232 -0.00000 0.00000 0.00001 0.00001 -0.17231 D16 -0.02049 -0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 -0.00000 0.00000 -0.00001 -0.00001 -3.01884 D19 0.12906 -0.00000 0.00000 -0.00001 -0.00001 0.12906 D20 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 -0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 0.00000 0.00000 0.00000 0.00000 -2.95760 D38 -0.90768 -0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25888 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21126 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 -0.00000 0.00000 0.00000 0.00000 1.86226 D64 -1.28022 -0.00000 0.00000 0.00000 0.00000 -1.28022 D65 -2.25864 -0.00000 0.00000 0.00000 0.00000 -2.25864 D66 0.88207 -0.00000 0.00000 0.00000 0.00000 0.88207 D67 -0.17269 -0.00000 0.00000 0.00000 0.00000 -0.17269 D68 2.96802 0.00000 0.00000 0.00000 0.00000 2.96802 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95432 -0.00000 0.00000 -0.00006 -0.00006 -2.95439 D90 0.18745 -0.00000 0.00000 -0.00006 -0.00006 0.18738 D91 0.19615 -0.00000 0.00000 -0.00007 -0.00007 0.19608 D92 -2.94527 -0.00000 0.00000 -0.00007 -0.00007 -2.94533 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00001 0.00001 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.933802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560150 2.611995 2 9 0 -3.552213 -0.911051 1.745655 3 9 0 -6.943073 -0.983037 -1.477817 4 8 0 -0.785011 0.298146 -1.230225 5 7 0 -2.192988 2.003639 0.779035 6 7 0 1.566532 -1.041454 0.239803 7 7 0 -1.985876 2.739951 -0.332013 8 7 0 -3.815942 3.469113 0.763805 9 7 0 8.688780 0.796568 -1.724865 10 6 0 -1.505403 -0.183541 -0.122290 11 6 0 -0.868995 -1.543429 0.285275 12 6 0 -1.379018 0.831666 1.039064 13 6 0 -2.976902 -0.398782 -0.489389 14 6 0 -0.780940 -2.493026 -0.912075 15 6 0 0.495679 -1.356665 0.897382 16 6 0 -3.934029 -0.757220 0.457702 17 6 0 -3.423581 -0.245640 -1.802506 18 6 0 2.664845 -0.936502 1.069391 19 6 0 -5.270649 -0.959331 0.161953 20 6 0 -4.756599 -0.439899 -2.153066 21 6 0 -3.293479 2.441127 1.410286 22 6 0 2.410083 -1.179613 2.391551 23 6 0 -5.655597 -0.793374 -1.159929 24 6 0 3.969122 -0.574431 0.483273 25 6 0 -2.982708 3.607700 -0.296060 26 6 0 5.153920 -0.667985 1.225181 27 6 0 4.027206 -0.127141 -0.842730 28 6 0 6.370067 -0.314246 0.662850 29 6 0 5.239223 0.227576 -1.415862 30 6 0 6.414217 0.135994 -0.662046 31 6 0 7.674199 0.501942 -1.251096 32 1 0 -1.523721 -1.975482 1.049576 33 1 0 -0.333125 1.138584 1.117554 34 1 0 -1.706398 0.406840 1.987943 35 1 0 -0.117199 -2.072650 -1.668217 36 1 0 -1.769026 -2.648650 -1.351147 37 1 0 -0.384579 -3.459309 -0.593094 38 1 0 -1.019292 1.235622 -1.346946 39 1 0 -2.698136 0.024368 -2.560901 40 1 0 -5.980149 -1.232974 0.932558 41 1 0 -5.100871 -0.321997 -3.173292 42 1 0 -3.660544 1.989024 2.321223 43 1 0 3.088543 -1.148531 3.231061 44 1 0 -3.105049 4.364429 -1.057432 45 1 0 5.132268 -1.031647 2.246812 46 1 0 3.108918 -0.060059 -1.414165 47 1 0 7.285536 -0.389719 1.238665 48 1 0 5.282103 0.576066 -2.441653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536147 4.239743 6.294796 0.000000 5 N 4.972931 3.358164 6.047885 2.988015 0.000000 6 N 2.561387 5.337242 8.681417 3.079816 4.867993 7 N 5.886510 4.483295 6.304547 2.865532 1.348880 8 N 7.040621 4.496601 5.884341 4.818478 2.186738 9 N 9.346855 12.837538 15.734765 9.499780 11.231181 10 C 3.803255 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568443 2.873867 6.370757 2.405652 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827552 14 C 3.954433 4.152845 6.369616 2.809248 5.007367 15 C 1.745486 4.159756 7.817685 2.984171 4.305181 16 C 5.219136 1.352135 3.584909 3.725481 3.279759 17 C 6.216641 3.612307 3.610541 2.754134 3.638401 18 C 2.535675 6.253783 9.939946 4.325980 5.685709 19 C 6.529116 2.337405 2.342309 4.862135 4.316477 20 C 7.368810 4.107621 2.351941 4.143653 4.597847 21 C 5.815132 3.378833 5.778025 4.225763 1.341996 22 C 1.715946 6.003190 10.123842 5.050709 5.824223 23 C 7.474329 3.588939 1.339634 4.991889 4.855154 24 C 3.982024 7.633963 11.094540 5.128279 6.686218 25 C 7.007666 4.991197 6.177047 4.081138 2.086264 26 C 4.701166 8.725064 12.399302 6.498718 7.830306 27 C 4.971843 8.047475 11.021929 4.846490 6.772087 28 C 6.076209 9.999015 13.500720 7.426568 8.871979 29 C 6.289652 9.411749 12.242457 6.027507 7.950455 30 C 6.757455 10.306458 13.428884 7.223435 8.924618 31 C 8.191469 11.705101 14.694257 8.461690 10.185180 32 H 2.791067 2.394227 6.061521 3.303417 4.044072 33 H 3.269988 3.867563 7.411386 2.534286 2.078944 34 H 3.209283 2.280915 6.431642 3.349234 2.061067 35 H 4.397434 4.980277 6.914916 2.501696 5.187877 36 H 4.821216 3.973561 5.437010 3.109101 5.134317 37 H 3.894864 4.690125 7.066010 3.832068 5.915816 38 H 5.159949 4.537408 6.326987 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346422 3.915080 40 H 6.945644 2.580627 2.607604 5.831931 4.984157 41 H 8.321792 5.190506 2.589462 4.773545 5.430032 42 H 5.669820 2.958623 5.834454 4.872427 2.128915 43 H 2.452484 6.808999 11.083061 6.082792 6.621418 44 H 7.964792 5.990654 6.595646 4.684773 3.126947 45 H 4.427668 8.699765 12.636814 6.990874 8.063914 46 H 4.900806 7.421544 10.094477 3.914694 6.097474 47 H 6.778661 10.862120 14.497745 8.467722 9.786820 48 H 7.115448 9.888893 12.361825 6.193115 8.263642 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042075 2.254248 0.000000 9 N 7.613452 10.939152 13.027051 0.000000 10 C 3.209970 2.970125 4.411988 10.365820 0.000000 11 C 2.487135 4.469431 5.834301 10.043272 1.555770 12 C 3.581014 2.426866 3.601457 10.440359 1.547696 13 C 4.646239 3.295231 4.151518 11.791666 1.531797 14 C 2.990737 5.401147 6.896877 10.057716 2.546041 15 C 1.295568 4.944875 6.472716 8.867892 2.533827 16 C 5.512208 4.080338 4.239049 12.903998 2.561977 17 C 5.450282 3.625341 4.532030 12.157364 2.550762 18 C 1.380407 6.091753 7.842412 6.862885 4.402047 19 C 6.838118 4.971763 4.699949 14.195384 3.854832 20 C 6.787465 4.593973 4.967228 13.508902 3.841881 21 C 6.092463 2.198801 1.321991 12.494329 3.526313 22 C 2.315316 6.488856 7.938741 7.763518 4.758423 23 C 7.360702 5.161074 5.025324 14.443275 4.321192 24 C 2.459639 6.863805 8.777024 5.388013 5.521768 25 C 6.526666 1.322102 1.355286 12.089978 4.072608 26 C 3.738957 8.063223 9.888725 4.831451 6.811530 27 C 2.839501 6.681183 8.776615 4.833391 5.579604 28 C 4.876654 8.952076 10.866406 3.508778 7.915590 29 C 4.223781 7.725853 9.861771 3.509797 6.879849 30 C 5.069494 8.800630 10.853520 2.596070 7.944421 31 C 6.473673 9.958435 12.036912 1.157859 9.274113 32 H 3.328334 4.935351 5.914352 10.939696 2.141181 33 H 3.021872 2.719781 4.205534 9.465257 2.158579 34 H 3.983167 3.302077 3.914870 11.045205 2.200461 35 H 2.745697 5.332778 7.092712 9.261797 2.808155 36 H 4.029906 5.488413 6.788956 11.017027 2.767011 37 H 3.216609 6.408053 7.849743 10.085595 3.494075 38 H 3.793327 2.056059 4.155118 9.725340 1.936520 39 H 5.212227 3.584640 4.916241 11.443648 2.722620 40 H 7.580830 5.773863 5.178986 15.045212 4.715652 41 H 7.524699 5.210718 5.614650 13.910557 4.717539 42 H 6.390496 3.226154 2.154150 13.049850 3.916048 43 H 3.357917 7.318847 8.664981 7.727048 5.768926 44 H 7.261547 2.101835 2.150317 12.339753 4.910946 45 H 4.091779 8.458325 10.125542 5.636077 7.098633 46 H 2.465299 5.913378 8.071697 5.653778 4.793344 47 H 5.842045 9.910648 11.762606 3.486959 8.898051 48 H 4.859223 7.871245 10.070705 3.488245 7.212952 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670317 4.413635 5.877776 4.268771 2.216170 19 C 4.441952 4.372847 2.449436 4.864488 5.826600 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797963 2.528503 3.431337 6.004338 5.389249 22 C 3.914220 4.497973 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168416 6.510608 24 C 4.938171 5.557752 7.015994 5.309528 3.584436 25 C 5.598202 3.472858 4.011149 6.515068 6.178058 26 C 6.158355 6.705436 8.313993 6.566673 4.720270 27 C 5.220255 5.804113 7.018274 5.359150 4.124489 28 C 7.352379 7.842384 9.418102 7.639658 5.970769 29 C 6.583362 7.084681 8.291887 6.625544 5.510185 30 C 7.534127 8.007013 9.407918 7.664499 6.299917 31 C 8.917967 9.344211 10.716223 8.976310 7.720203 32 H 1.095213 2.810895 2.639343 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184319 2.638496 34 H 2.721005 1.089966 2.898341 4.204259 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240025 2.695087 1.092390 3.442963 37 H 2.162589 4.697374 4.012196 1.092042 2.723506 38 H 3.226431 2.446554 2.690524 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568128 4.905856 40 H 5.161323 5.044253 3.425975 5.658814 6.477105 41 H 5.600210 5.738211 3.423518 5.337441 6.997306 42 H 4.941260 2.861603 3.750804 6.231782 5.522241 43 H 4.949314 5.355850 7.154963 5.826331 3.494613 44 H 6.457986 4.455883 4.798675 7.242051 7.036864 45 H 6.334406 6.879494 8.581722 6.861502 4.839892 46 H 4.572994 5.191828 6.164994 4.615454 3.722023 47 H 8.290741 8.752492 10.406915 8.609159 6.866850 48 H 7.054389 7.520057 8.542413 6.965588 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398109 4.190188 6.857566 4.126821 4.810250 22 C 6.645747 7.245278 1.368252 8.000830 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744994 1.475048 9.253365 9.116281 25 C 4.530530 4.160767 7.376252 5.128570 4.793561 26 C 9.120735 9.105975 2.508359 10.482699 10.472964 27 C 8.091316 7.513284 2.483405 9.388932 8.886509 28 C 10.315654 10.099417 3.779041 11.669332 11.478148 29 C 9.414278 8.684330 3.762843 10.693721 10.045171 30 C 10.446907 9.911032 4.266839 11.764983 11.284589 31 C 11.800696 11.136590 5.705033 13.103477 12.499014 32 H 2.764790 3.838775 4.315548 3.982450 4.802752 33 H 4.122619 4.471436 3.646386 5.449180 5.723259 34 H 2.942620 4.212119 4.664340 4.231377 5.212355 35 H 4.562684 3.779968 4.065108 5.580954 4.942164 36 H 3.396569 2.952242 5.333823 4.171887 3.800954 37 H 4.583018 4.585398 4.292715 5.540187 5.537590 38 H 3.965333 2.860468 4.912196 5.016835 4.174287 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330069 4.696277 7.080702 3.993455 5.207712 43 H 7.560500 8.280082 2.212982 8.906813 9.541343 44 H 5.405010 4.680741 8.118801 5.875300 5.197077 45 H 9.245213 9.498280 2.735607 10.610021 10.839685 46 H 7.320726 6.546662 2.670844 8.573796 7.909274 47 H 11.252715 11.133493 4.656008 12.615132 12.510771 48 H 9.753000 8.767704 4.633070 10.977103 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758950 8.821416 0.000000 24 C 7.918226 2.537394 9.766435 0.000000 25 C 2.090236 7.695701 5.221117 8.150185 0.000000 26 C 9.003299 3.025033 11.070236 1.401045 9.316672 27 C 8.078645 3.766080 9.710878 1.400617 7.961582 28 C 10.076451 4.406670 12.172456 2.421670 10.187030 29 C 9.257101 4.947789 10.945544 2.421382 8.959874 30 C 10.190562 5.204649 12.115776 2.791944 10.024415 31 C 11.451346 6.618717 13.392894 4.230155 11.141251 32 H 4.771644 4.231917 4.832358 5.696926 5.925479 33 H 3.247461 3.810814 6.103122 4.673977 3.887818 34 H 2.644019 4.430028 5.190932 5.953019 4.134143 35 H 6.319819 4.864812 5.706904 4.855058 6.508482 36 H 5.987929 5.799208 4.310922 6.371328 6.459733 37 H 6.876800 4.681374 5.933982 5.332523 7.535325 38 H 3.771935 5.618749 5.064299 5.613400 3.253632 39 H 4.686734 7.215972 3.373129 7.353766 4.248618 40 H 4.576619 8.516309 2.162656 9.981159 5.824628 41 H 5.648956 9.387088 2.140922 9.782585 5.311083 42 H 1.081176 6.848191 4.882662 8.255977 3.151150 43 H 7.545268 1.079838 9.791164 2.941997 8.480708 44 H 3.134362 8.546846 5.754888 8.764132 1.080414 45 H 9.151674 2.730042 11.315506 2.161486 9.687237 46 H 7.431294 4.028058 8.798813 2.145880 7.197953 47 H 10.952566 5.071797 13.167730 3.406368 11.125267 48 H 9.584179 5.889887 11.097363 3.406282 9.060986 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806708 6.148982 8.075962 7.527899 8.390402 33 H 5.777797 4.945429 6.873883 6.188634 7.049737 34 H 6.985772 6.416546 8.216150 7.736903 8.546355 35 H 6.174911 4.652153 7.114104 5.834893 6.967775 36 H 7.647723 6.341356 8.703474 7.575778 8.671480 37 H 6.463172 5.534394 7.556062 6.774749 7.691202 38 H 6.953280 5.251524 7.813066 6.339551 7.545550 39 H 8.744629 6.943003 9.630137 8.022099 9.308764 40 H 11.152235 10.223585 12.387278 11.555198 12.571283 41 H 11.163647 9.422913 12.095391 10.502768 11.794633 42 H 9.271234 8.578477 10.424415 9.811950 10.669322 43 H 2.918949 4.303498 4.249723 5.302169 5.278863 44 H 9.937107 8.431451 10.706410 9.320349 10.423648 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374548 3.334599 0.000000 34 H 9.924515 2.566975 1.782948 0.000000 35 H 8.216349 3.061723 4.256662 4.694777 0.000000 36 H 9.955437 2.505354 4.743357 4.526528 1.777876 37 H 9.003798 2.489528 4.906077 4.832811 1.774882 38 H 8.724921 4.038435 2.560078 3.504351 3.444074 39 H 10.465610 4.291176 4.512846 4.671381 3.443196 40 H 13.936265 4.519377 6.127593 4.697636 6.468638 41 H 12.945120 5.776039 6.578454 6.220289 5.492452 42 H 11.977031 4.679787 3.639201 2.536350 6.705828 43 H 6.621331 5.168723 4.626621 5.191915 5.927369 44 H 11.452008 6.865461 4.777050 5.185850 7.122941 45 H 4.587882 6.828352 5.987958 6.993111 6.630840 46 H 4.602632 5.585715 4.437793 5.914355 3.810891 47 H 2.673018 8.952844 7.771382 9.058190 8.129127 48 H 2.673021 8.063394 6.671969 8.275814 6.063527 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077625 4.621776 2.399862 0.000000 40 H 4.995299 6.212454 5.991678 4.955479 0.000000 41 H 4.453619 6.224433 4.735083 2.503623 4.296627 42 H 6.210649 6.993535 4.582499 5.349882 4.205976 43 H 6.844191 5.659190 6.596714 8.270922 9.355823 44 H 7.145244 8.296231 3.771424 4.611087 6.599787 45 H 7.949079 6.662898 7.476449 9.249026 11.191676 46 H 5.522599 4.943033 4.327288 5.919797 9.460126 47 H 9.684781 8.462174 8.848575 10.690270 13.295984 48 H 7.829841 7.198105 6.429695 8.000175 11.895220 41 42 43 44 45 41 H 0.000000 42 H 6.132296 0.000000 43 H 10.429065 7.498149 0.000000 44 H 5.515683 4.167306 9.335121 0.000000 45 H 11.601649 9.297501 2.271392 10.386966 0.000000 46 H 8.400225 7.998593 4.771091 7.636540 4.294261 47 H 13.148880 11.253756 4.707461 11.654967 2.462722 48 H 10.447390 10.229975 6.321837 9.306561 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460141208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000471 -0.000003039 -0.000001821 2 9 0.000000219 -0.000002428 -0.000000678 3 9 -0.000000133 0.000001226 -0.000000305 4 8 -0.000000149 0.000001503 0.000000609 5 7 0.000000043 -0.000000996 0.000002667 6 7 0.000000266 -0.000000189 -0.000001556 7 7 0.000000020 0.000000410 0.000003765 8 7 -0.000000137 -0.000000862 0.000005054 9 7 -0.000000090 0.000002765 0.000000017 10 6 -0.000000124 -0.000000029 0.000000123 11 6 0.000000116 -0.000000578 -0.000001674 12 6 -0.000000020 -0.000001433 0.000001309 13 6 0.000000064 0.000000436 -0.000000011 14 6 0.000000074 0.000001095 -0.000002797 15 6 0.000000066 -0.000001140 -0.000001441 16 6 0.000000055 -0.000000902 -0.000000295 17 6 -0.000000169 0.000001903 0.000000231 18 6 0.000000151 -0.000001122 -0.000001333 19 6 0.000000146 -0.000000632 -0.000000370 20 6 -0.000000245 0.000002249 0.000000138 21 6 -0.000000258 -0.000002244 0.000003353 22 6 0.000000334 -0.000002762 -0.000001555 23 6 -0.000000012 0.000000966 -0.000000271 24 6 0.000000055 -0.000000237 -0.000001043 25 6 -0.000000512 -0.000000367 0.000004581 26 6 0.000000122 -0.000001200 -0.000001170 27 6 -0.000000117 0.000001275 -0.000000360 28 6 0.000000309 -0.000000286 -0.000001063 29 6 -0.000000126 0.000002177 -0.000000296 30 6 -0.000000080 0.000001225 -0.000000384 31 6 -0.000000462 0.000002039 0.000000023 32 1 0.000000282 -0.000001396 -0.000002180 33 1 -0.000000011 -0.000001377 0.000001491 34 1 0.000000242 -0.000002558 0.000000804 35 1 -0.000000038 0.000001979 -0.000002403 36 1 0.000000062 0.000001492 -0.000002883 37 1 0.000000197 0.000000678 -0.000004012 38 1 -0.000000230 0.000001524 0.000001713 39 1 -0.000000326 0.000002841 0.000000417 40 1 0.000000174 -0.000001610 -0.000000723 41 1 -0.000000328 0.000003432 0.000000302 42 1 0.000000134 -0.000003105 0.000002952 43 1 0.000000415 -0.000003703 -0.000001633 44 1 -0.000000425 0.000001016 0.000005762 45 1 0.000000326 -0.000002363 -0.000001810 46 1 -0.000000166 0.000001962 -0.000000301 47 1 0.000000140 -0.000000983 -0.000001213 48 1 -0.000000327 0.000003346 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005762 RMS 0.000001585 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 0.000000063 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= 1.05D-11 DEPred=-1.93D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.19152118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41436 0.58564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.521596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560135 2.612002 2 9 0 -3.552215 -0.911046 1.745656 3 9 0 -6.943070 -0.983043 -1.477819 4 8 0 -0.785009 0.298146 -1.230222 5 7 0 -2.192993 2.003642 0.779031 6 7 0 1.566534 -1.041453 0.239806 7 7 0 -1.985881 2.739950 -0.332020 8 7 0 -3.815955 3.469107 0.763790 9 7 0 8.688782 0.796561 -1.724868 10 6 0 -1.505402 -0.183539 -0.122287 11 6 0 -0.868994 -1.543425 0.285282 12 6 0 -1.379020 0.831672 1.039064 13 6 0 -2.976900 -0.398782 -0.489388 14 6 0 -0.780939 -2.493026 -0.912064 15 6 0 0.495680 -1.356659 0.897388 16 6 0 -3.934029 -0.757219 0.457704 17 6 0 -3.423577 -0.245644 -1.802505 18 6 0 2.664847 -0.936499 1.069393 19 6 0 -5.270648 -0.959331 0.161953 20 6 0 -4.756596 -0.439905 -2.153067 21 6 0 -3.293488 2.441125 1.410276 22 6 0 2.410086 -1.179603 2.391555 23 6 0 -5.655594 -0.793378 -1.159930 24 6 0 3.969124 -0.574431 0.483274 25 6 0 -2.982719 3.607692 -0.296074 26 6 0 5.153927 -0.668025 1.225168 27 6 0 4.027203 -0.127103 -0.842717 28 6 0 6.370075 -0.314287 0.662836 29 6 0 5.239219 0.227614 -1.415850 30 6 0 6.414219 0.135991 -0.662046 31 6 0 7.674201 0.501938 -1.251097 32 1 0 -1.523719 -1.975476 1.049584 33 1 0 -0.333127 1.138593 1.117553 34 1 0 -1.706398 0.406848 1.987945 35 1 0 -0.117199 -2.072652 -1.668210 36 1 0 -1.769025 -2.648653 -1.351135 37 1 0 -0.384577 -3.459308 -0.593080 38 1 0 -1.019292 1.235621 -1.346947 39 1 0 -2.698132 0.024362 -2.560900 40 1 0 -5.980149 -1.232973 0.932557 41 1 0 -5.100866 -0.322006 -3.173293 42 1 0 -3.660553 1.989024 2.321215 43 1 0 3.088547 -1.148515 3.231063 44 1 0 -3.105062 4.364417 -1.057450 45 1 0 5.132279 -1.031720 2.246787 46 1 0 3.108910 -0.059991 -1.414142 47 1 0 7.285548 -0.389791 1.238640 48 1 0 5.282095 0.576133 -2.441631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536144 4.239743 6.294796 0.000000 5 N 4.972930 3.358162 6.047883 2.988014 0.000000 6 N 2.561387 5.337244 8.681417 3.079815 4.867998 7 N 5.886509 4.483293 6.304543 2.865532 1.348880 8 N 7.040622 4.496594 5.884326 4.818476 2.186739 9 N 9.346854 12.837541 15.734764 9.499780 11.231187 10 C 3.803254 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568442 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954434 4.152844 6.369614 2.809249 5.007366 15 C 1.745486 4.159757 7.817685 2.984169 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253786 9.939946 4.325978 5.685714 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815132 3.378827 5.778016 4.225761 1.341996 22 C 1.715946 6.003194 10.123844 5.050707 5.824227 23 C 7.474331 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633967 11.094540 5.128278 6.686225 25 C 7.007665 4.991191 6.177034 4.081135 2.086264 26 C 4.701166 8.725072 12.399303 6.498722 7.830331 27 C 4.971842 8.047472 11.021927 4.846482 6.772073 28 C 6.076209 9.999023 13.500721 7.426572 8.872002 29 C 6.289650 9.411747 12.242455 6.027501 7.950444 30 C 6.757453 10.306460 13.428883 7.223435 8.924624 31 C 8.191467 11.705104 14.694256 8.461690 10.185187 32 H 2.791068 2.394227 6.061522 3.303417 4.044071 33 H 3.269988 3.867564 7.411385 2.534284 2.078943 34 H 3.209282 2.280918 6.431644 3.349234 2.061067 35 H 4.397435 4.980275 6.914911 2.501696 5.187877 36 H 4.821216 3.973558 5.437007 3.109104 5.134316 37 H 3.894865 4.690124 7.066009 3.832069 5.915816 38 H 5.159947 4.537408 6.326985 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346423 3.915080 40 H 6.945648 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669821 2.958616 5.834446 4.872425 2.128915 43 H 2.452485 6.809004 11.083063 6.082789 6.621421 44 H 7.964791 5.990648 6.595631 4.684769 3.126946 45 H 4.427669 8.699777 12.636815 6.990882 8.063952 46 H 4.900804 7.421536 10.094473 3.914677 6.097439 47 H 6.778661 10.862130 14.497747 8.467729 9.786853 48 H 7.115446 9.888888 12.361821 6.193105 8.263618 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939160 13.027063 0.000000 10 C 3.209971 2.970124 4.411984 10.365821 0.000000 11 C 2.487135 4.469430 5.834297 10.043273 1.555770 12 C 3.581019 2.426866 3.601457 10.440363 1.547696 13 C 4.646239 3.295228 4.151509 11.791667 1.531796 14 C 2.990735 5.401146 6.896871 10.057716 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512210 4.080335 4.239039 12.903999 2.561977 17 C 5.450280 3.625338 4.532020 12.157363 2.550762 18 C 1.380407 6.091758 7.842420 6.862884 4.402048 19 C 6.838118 4.971759 4.699936 14.195385 3.854831 20 C 6.787463 4.593969 4.967216 13.508900 3.841881 21 C 6.092468 2.198801 1.321991 12.494339 3.526310 22 C 2.315317 6.488859 7.938747 7.763516 4.758423 23 C 7.360702 5.161069 5.025310 14.443275 4.321192 24 C 2.459639 6.863811 8.777034 5.388013 5.521769 25 C 6.526670 1.322102 1.355286 12.089990 4.072604 26 C 3.738955 8.063250 9.888757 4.831451 6.811537 27 C 2.839504 6.681167 8.776600 4.833391 5.579599 28 C 4.876652 8.952101 10.866438 3.508777 7.915596 29 C 4.223784 7.725840 9.861759 3.509797 6.879845 30 C 5.069494 8.800637 10.853531 2.596070 7.944422 31 C 6.473673 9.958443 12.036924 1.157859 9.274114 32 H 3.328334 4.935349 5.914347 10.939697 2.141181 33 H 3.021879 2.719780 4.205536 9.465262 2.158579 34 H 3.983170 3.302077 3.914871 11.045208 2.200462 35 H 2.745697 5.332778 7.092708 9.261798 2.808154 36 H 4.029905 5.488413 6.788948 11.017028 2.767011 37 H 3.216606 6.408052 7.849738 10.085594 3.494075 38 H 3.793329 2.056059 4.155116 9.725343 1.936520 39 H 5.212225 3.584638 4.916234 11.443647 2.722620 40 H 7.580832 5.773860 5.178974 15.045214 4.715652 41 H 7.524697 5.210714 5.614637 13.910554 4.717539 42 H 6.390500 3.226154 2.154151 13.049859 3.916045 43 H 3.357917 7.318848 8.664987 7.727044 5.768925 44 H 7.261550 2.101835 2.150317 12.339766 4.910942 45 H 4.091773 8.458365 10.125591 5.636078 7.098643 46 H 2.465306 5.913338 8.071659 5.653778 4.793332 47 H 5.842043 9.910684 11.762651 3.486958 8.898060 48 H 4.859227 7.871216 10.070677 3.488245 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851138 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413639 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864486 5.826601 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431330 6.004333 5.389250 22 C 3.914220 4.497975 6.158664 4.777198 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557757 7.015994 5.309527 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178058 26 C 6.158352 6.705455 8.313998 6.566660 4.720268 27 C 5.220259 5.804101 7.018270 5.359163 4.124491 28 C 7.352377 7.842400 9.418106 7.639648 5.970768 29 C 6.583366 7.084672 8.291883 6.625556 5.510187 30 C 7.534127 8.007017 9.407918 7.664499 6.299916 31 C 8.917968 9.344215 10.716224 8.976310 7.720203 32 H 1.095212 2.810895 2.639344 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024636 35 H 2.159029 4.166128 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761481 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658812 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750798 6.231777 5.522242 43 H 4.949314 5.355852 7.154963 5.826331 3.494613 44 H 6.457983 4.455882 4.798666 7.242045 7.036864 45 H 6.334400 6.879522 8.581728 6.861479 4.839887 46 H 4.573002 5.191801 6.164985 4.615481 3.722028 47 H 8.290737 8.752516 10.406922 8.609143 6.866848 48 H 7.054395 7.520039 8.542407 6.965608 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398101 4.190181 6.857573 4.126812 4.810242 22 C 6.645749 7.245278 1.368252 8.000833 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744993 1.475048 9.253366 9.116280 25 C 4.530521 4.160756 7.376258 5.128559 4.793548 26 C 9.120740 9.105976 2.508359 10.482703 10.472964 27 C 8.091313 7.513280 2.483405 9.388930 8.886505 28 C 10.315659 10.099418 3.779041 11.669336 11.478148 29 C 9.414275 8.684326 3.762843 10.693719 10.045167 30 C 10.446909 9.911031 4.266838 11.764983 11.284587 31 C 11.800698 11.136589 5.705033 13.103478 12.499012 32 H 2.764790 3.838775 4.315548 3.982451 4.802753 33 H 4.122620 4.471435 3.646392 5.449180 5.723258 34 H 2.942623 4.212121 4.664344 4.231379 5.212358 35 H 4.562681 3.779964 4.065107 5.580951 4.942160 36 H 3.396566 2.952242 5.333821 4.171883 3.800952 37 H 4.583017 4.585398 4.292711 5.540186 5.537590 38 H 3.965332 2.860466 4.912198 5.016834 4.174285 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330062 4.696272 7.080708 3.993447 5.207706 43 H 7.560503 8.280081 2.212982 8.906816 9.541343 44 H 5.405000 4.680729 8.118807 5.875288 5.197062 45 H 9.245220 9.498282 2.735606 10.610026 10.839686 46 H 7.320719 6.546655 2.670843 8.573791 7.909268 47 H 11.252723 11.133495 4.656008 12.615138 12.510772 48 H 9.752995 8.767699 4.633069 10.977099 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758940 8.821418 0.000000 24 C 7.918235 2.537394 9.766435 0.000000 25 C 2.090236 7.695706 5.221104 8.150194 0.000000 26 C 9.003328 3.025035 11.070238 1.401045 9.316703 27 C 8.078632 3.766077 9.710876 1.400617 7.961566 28 C 10.076479 4.406671 12.172458 2.421670 10.187060 29 C 9.257090 4.947786 10.945542 2.421382 8.959861 30 C 10.190571 5.204647 12.115775 2.791944 10.024425 31 C 11.451356 6.618715 13.392893 4.230155 11.141262 32 H 4.771640 4.231918 4.832359 5.696926 5.925475 33 H 3.247463 3.810818 6.103121 4.673984 3.887818 34 H 2.644020 4.430031 5.190935 5.953023 4.134143 35 H 6.319815 4.864812 5.706900 4.855058 6.508477 36 H 5.987923 5.799207 4.310919 6.371327 6.459727 37 H 6.876795 4.681372 5.933981 5.332519 7.535320 38 H 3.771934 5.618749 5.064297 5.613402 3.253629 39 H 4.686729 7.215971 3.373129 7.353764 4.248610 40 H 4.576610 8.516313 2.162656 9.981161 5.824617 41 H 5.648948 9.387087 2.140922 9.782582 5.311070 42 H 1.081176 6.848197 4.882655 8.255985 3.151150 43 H 7.545273 1.079838 9.791166 2.941995 8.480712 44 H 3.134362 8.546851 5.754873 8.764140 1.080414 45 H 9.151718 2.730047 11.315508 2.161486 9.687284 46 H 7.431260 4.028053 8.798807 2.145880 7.197911 47 H 10.952605 5.071799 13.167733 3.406368 11.125311 48 H 9.584154 5.889883 11.097359 3.406282 9.060956 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148986 8.075959 7.527902 8.390402 33 H 5.777821 4.945414 6.873904 6.188624 7.049743 34 H 6.985789 6.416535 8.216165 7.736895 8.546358 35 H 6.174900 4.652168 7.114095 5.834906 6.967776 36 H 7.647712 6.341369 8.703465 7.575790 8.671481 37 H 6.463150 5.534411 7.556044 6.774764 7.691200 38 H 6.953293 5.251512 7.813078 6.339542 7.545553 39 H 8.744630 6.942998 9.630137 8.022094 9.308762 40 H 11.152240 10.223583 12.387283 11.555197 12.571285 41 H 11.163645 9.422909 12.095389 10.502764 11.794631 42 H 9.271262 8.578464 10.424441 9.811940 10.669331 43 H 2.918953 4.303492 4.249724 5.302162 5.278860 44 H 9.937139 8.431434 10.706442 9.320335 10.423659 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374553 3.334600 0.000000 34 H 9.924518 2.566975 1.782948 0.000000 35 H 8.216350 3.061723 4.256664 4.694778 0.000000 36 H 9.955438 2.505353 4.743359 4.526529 1.777876 37 H 9.003796 2.489528 4.906078 4.832811 1.774882 38 H 8.724924 4.038435 2.560077 3.504351 3.444075 39 H 10.465608 4.291176 4.512845 4.671383 3.443193 40 H 13.936267 4.519378 6.127594 4.697639 6.468634 41 H 12.945117 5.776040 6.578453 6.220291 5.492447 42 H 11.977040 4.679783 3.639203 2.536350 6.705824 43 H 6.621328 5.168724 4.626623 5.191916 5.927369 44 H 11.452020 6.865456 4.777050 5.185850 7.122936 45 H 4.587883 6.828344 5.987996 6.993138 6.630819 46 H 4.602632 5.585722 4.437759 5.914332 3.810923 47 H 2.673017 8.952840 7.771412 9.058211 8.129112 48 H 2.673021 8.063399 6.671947 8.275798 6.063549 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077626 4.621775 2.399861 0.000000 40 H 4.995295 6.212453 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210642 6.993530 4.582498 5.349878 4.205967 43 H 6.844191 5.659189 6.596713 8.270921 9.355828 44 H 7.145237 8.296226 3.771421 4.611078 6.599775 45 H 7.949057 6.662861 7.476468 9.249027 11.191683 46 H 5.522625 4.943070 4.327260 5.919789 9.460121 47 H 9.684766 8.462148 8.848593 10.690271 13.295991 48 H 7.829861 7.198131 6.429677 8.000169 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132290 0.000000 43 H 10.429064 7.498154 0.000000 44 H 5.515668 4.167306 9.335125 0.000000 45 H 11.601647 9.297544 2.271405 10.387014 0.000000 46 H 8.400220 7.998562 4.771083 7.636496 4.294261 47 H 13.148879 11.253793 4.707466 11.655013 2.462723 48 H 10.447386 10.229952 6.321829 9.306529 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462983844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3359 2942. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000390 -0.000003159 -0.000001853 2 9 0.000000267 -0.000002404 -0.000000576 3 9 -0.000000080 0.000001241 -0.000000296 4 8 -0.000000195 0.000001399 0.000000571 5 7 -0.000000127 -0.000001222 0.000002957 6 7 -0.000000179 -0.000000266 -0.000001285 7 7 -0.000000178 0.000000238 0.000003523 8 7 -0.000000053 -0.000001369 0.000004754 9 7 -0.000000317 0.000002731 0.000000136 10 6 0.000000041 -0.000000005 0.000000035 11 6 0.000000180 -0.000000439 -0.000001611 12 6 0.000000050 -0.000001446 0.000001247 13 6 -0.000000024 0.000000356 0.000000002 14 6 0.000000092 0.000001038 -0.000002827 15 6 0.000000444 -0.000000989 -0.000001736 16 6 0.000000097 -0.000000886 -0.000000340 17 6 -0.000000213 0.000001912 0.000000157 18 6 0.000000030 -0.000001134 -0.000001443 19 6 0.000000053 -0.000000621 -0.000000505 20 6 -0.000000219 0.000002225 0.000000119 21 6 -0.000000112 -0.000001841 0.000003394 22 6 0.000000346 -0.000002763 -0.000001364 23 6 -0.000000073 0.000000947 -0.000000177 24 6 0.000000204 -0.000000291 -0.000000978 25 6 -0.000000459 0.000000212 0.000004906 26 6 0.000000356 -0.000001097 -0.000001205 27 6 -0.000000093 0.000001357 -0.000000662 28 6 0.000000067 -0.000000253 -0.000001148 29 6 0.000000038 0.000002072 -0.000000119 30 6 -0.000000023 0.000001296 -0.000000468 31 6 -0.000000358 0.000002017 -0.000000056 32 1 0.000000252 -0.000001424 -0.000002113 33 1 0.000000040 -0.000001381 0.000001532 34 1 0.000000176 -0.000002560 0.000000809 35 1 -0.000000043 0.000001984 -0.000002371 36 1 0.000000043 0.000001480 -0.000002896 37 1 0.000000191 0.000000678 -0.000004045 38 1 -0.000000239 0.000001540 0.000001740 39 1 -0.000000284 0.000002880 0.000000450 40 1 0.000000206 -0.000001612 -0.000000704 41 1 -0.000000332 0.000003439 0.000000300 42 1 0.000000129 -0.000003113 0.000002909 43 1 0.000000483 -0.000003691 -0.000001602 44 1 -0.000000442 0.000001007 0.000005764 45 1 0.000000294 -0.000002338 -0.000001698 46 1 -0.000000200 0.000001892 -0.000000310 47 1 0.000000124 -0.000000940 -0.000001161 48 1 -0.000000350 0.000003302 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000055 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= -2.36D-11 DEPred=-2.52D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.58335390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54997 0.45003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 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D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.078504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560139 2.612000 2 9 0 -3.552215 -0.911049 1.745655 3 9 0 -6.943069 -0.983040 -1.477822 4 8 0 -0.785009 0.298148 -1.230221 5 7 0 -2.192993 2.003640 0.779035 6 7 0 1.566534 -1.041454 0.239804 7 7 0 -1.985882 2.739951 -0.332014 8 7 0 -3.815955 3.469106 0.763799 9 7 0 8.688782 0.796559 -1.724869 10 6 0 -1.505402 -0.183538 -0.122287 11 6 0 -0.868994 -1.543426 0.285280 12 6 0 -1.379020 0.831670 1.039066 13 6 0 -2.976900 -0.398781 -0.489388 14 6 0 -0.780939 -2.493024 -0.912069 15 6 0 0.495680 -1.356661 0.897386 16 6 0 -3.934029 -0.757219 0.457702 17 6 0 -3.423577 -0.245640 -1.802506 18 6 0 2.664847 -0.936500 1.069392 19 6 0 -5.270648 -0.959331 0.161951 20 6 0 -4.756595 -0.439901 -2.153068 21 6 0 -3.293488 2.441123 1.410282 22 6 0 2.410086 -1.179605 2.391554 23 6 0 -5.655594 -0.793375 -1.159932 24 6 0 3.969124 -0.574431 0.483273 25 6 0 -2.982720 3.607693 -0.296066 26 6 0 5.153925 -0.668006 1.225174 27 6 0 4.027206 -0.127124 -0.842724 28 6 0 6.370073 -0.314269 0.662842 29 6 0 5.239223 0.227592 -1.415858 30 6 0 6.414220 0.135990 -0.662047 31 6 0 7.674201 0.501936 -1.251098 32 1 0 -1.523720 -1.975478 1.049581 33 1 0 -0.333128 1.138591 1.117555 34 1 0 -1.706398 0.406845 1.987946 35 1 0 -0.117199 -2.072649 -1.668213 36 1 0 -1.769025 -2.648651 -1.351139 37 1 0 -0.384576 -3.459307 -0.593086 38 1 0 -1.019292 1.235624 -1.346944 39 1 0 -2.698131 0.024367 -2.560900 40 1 0 -5.980150 -1.232974 0.932554 41 1 0 -5.100866 -0.321999 -3.173294 42 1 0 -3.660552 1.989021 2.321220 43 1 0 3.088546 -1.148519 3.231062 44 1 0 -3.105064 4.364419 -1.057441 45 1 0 5.132274 -1.031683 2.246799 46 1 0 3.108915 -0.060027 -1.414154 47 1 0 7.285544 -0.389757 1.238651 48 1 0 5.282101 0.576096 -2.441643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536143 4.239743 6.294796 0.000000 5 N 4.972930 3.358161 6.047883 2.988014 0.000000 6 N 2.561387 5.337244 8.681417 3.079815 4.867999 7 N 5.886508 4.483292 6.304541 2.865532 1.348880 8 N 7.040621 4.496593 5.884327 4.818476 2.186739 9 N 9.346854 12.837541 15.734764 9.499780 11.231189 10 C 3.803254 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568442 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954434 4.152843 6.369614 2.809249 5.007366 15 C 1.745486 4.159758 7.817685 2.984169 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253786 9.939946 4.325978 5.685714 19 C 6.529119 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815131 3.378827 5.778017 4.225762 1.341996 22 C 1.715946 6.003194 10.123844 5.050706 5.824225 23 C 7.474331 3.588939 1.339634 4.991889 4.855151 24 C 3.982024 7.633967 11.094540 5.128278 6.686226 25 C 7.007665 4.991189 6.177033 4.081135 2.086264 26 C 4.701166 8.725070 12.399303 6.498719 7.830322 27 C 4.971843 8.047476 11.021927 4.846486 6.772085 28 C 6.076209 9.999021 13.500720 7.426570 8.871995 29 C 6.289651 9.411750 12.242455 6.027504 7.950455 30 C 6.757454 10.306461 13.428883 7.223435 8.924626 31 C 8.191467 11.705104 14.694256 8.461690 10.185189 32 H 2.791068 2.394227 6.061522 3.303417 4.044070 33 H 3.269988 3.867564 7.411385 2.534283 2.078943 34 H 3.209281 2.280918 6.431645 3.349234 2.061067 35 H 4.397436 4.980275 6.914911 2.501696 5.187878 36 H 4.821217 3.973558 5.437007 3.109105 5.134316 37 H 3.894865 4.690124 7.066009 3.832069 5.915816 38 H 5.159947 4.537407 6.326985 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346423 3.915080 40 H 6.945648 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669820 2.958617 5.834448 4.872426 2.128915 43 H 2.452484 6.809003 11.083062 6.082789 6.621420 44 H 7.964790 5.990647 6.595629 4.684770 3.126946 45 H 4.427669 8.699773 12.636815 6.990877 8.063936 46 H 4.900805 7.421542 10.094474 3.914686 6.097461 47 H 6.778661 10.862127 14.497746 8.467725 9.786841 48 H 7.115447 9.888892 12.361822 6.193111 8.263636 6 7 8 9 10 6 N 0.000000 7 N 5.219737 0.000000 8 N 7.042081 2.254249 0.000000 9 N 7.613452 10.939162 13.027065 0.000000 10 C 3.209972 2.970124 4.411985 10.365821 0.000000 11 C 2.487135 4.469430 5.834297 10.043272 1.555770 12 C 3.581019 2.426866 3.601457 10.440364 1.547696 13 C 4.646240 3.295227 4.151510 11.791667 1.531796 14 C 2.990735 5.401146 6.896872 10.057715 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512210 4.080334 4.239040 12.903999 2.561977 17 C 5.450280 3.625337 4.532021 12.157362 2.550762 18 C 1.380407 6.091758 7.842419 6.862885 4.402048 19 C 6.838118 4.971758 4.699937 14.195384 3.854831 20 C 6.787463 4.593968 4.967217 13.508899 3.841881 21 C 6.092468 2.198801 1.321991 12.494341 3.526311 22 C 2.315317 6.488858 7.938745 7.763517 4.758423 23 C 7.360702 5.161068 5.025311 14.443274 4.321192 24 C 2.459640 6.863812 8.777035 5.388013 5.521769 25 C 6.526671 1.322102 1.355286 12.089993 4.072604 26 C 3.738956 8.063241 9.888746 4.831451 6.811534 27 C 2.839503 6.681180 8.776614 4.833390 5.579602 28 C 4.876653 8.952093 10.866429 3.508777 7.915593 29 C 4.223782 7.725853 9.861772 3.509797 6.879848 30 C 5.069494 8.800639 10.853533 2.596069 7.944422 31 C 6.473673 9.958445 12.036926 1.157859 9.274114 32 H 3.328334 4.935349 5.914347 10.939696 2.141181 33 H 3.021880 2.719780 4.205535 9.465264 2.158579 34 H 3.983170 3.302077 3.914870 11.045209 2.200462 35 H 2.745696 5.332778 7.092708 9.261797 2.808154 36 H 4.029905 5.488412 6.788949 11.017027 2.767012 37 H 3.216605 6.408052 7.849738 10.085592 3.494075 38 H 3.793329 2.056059 4.155117 9.725344 1.936520 39 H 5.212225 3.584638 4.916236 11.443646 2.722620 40 H 7.580832 5.773858 5.178974 15.045214 4.715652 41 H 7.524697 5.210713 5.614639 13.910553 4.717539 42 H 6.390500 3.226154 2.154151 13.049860 3.916046 43 H 3.357917 7.318848 8.664986 7.727046 5.768925 44 H 7.261552 2.101835 2.150317 12.339769 4.910942 45 H 4.091776 8.458348 10.125572 5.636077 7.098638 46 H 2.465303 5.913363 8.071684 5.653778 4.793339 47 H 5.842044 9.910671 11.762635 3.486958 8.898056 48 H 4.859225 7.871237 10.070699 3.488244 7.212950 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851138 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413639 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864486 5.826601 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431331 6.004334 5.389250 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938172 5.557757 7.015994 5.309527 3.584436 25 C 5.598198 3.472857 4.011139 6.515063 6.178058 26 C 6.158354 6.705448 8.313996 6.566666 4.720269 27 C 5.220257 5.804110 7.018273 5.359156 4.124490 28 C 7.352379 7.842395 9.418104 7.639652 5.970769 29 C 6.583364 7.084680 8.291885 6.625549 5.510186 30 C 7.534127 8.007018 9.407918 7.664498 6.299917 31 C 8.917968 9.344216 10.716224 8.976309 7.720202 32 H 1.095212 2.810895 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024635 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761482 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658812 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750800 6.231778 5.522242 43 H 4.949314 5.355851 7.154963 5.826332 3.494613 44 H 6.457982 4.455882 4.798665 7.242045 7.036864 45 H 6.334403 6.879510 8.581725 6.861491 4.839890 46 H 4.572998 5.191818 6.164990 4.615466 3.722026 47 H 8.290739 8.752507 10.406919 8.609151 6.866849 48 H 7.054392 7.520052 8.542411 6.965597 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398102 4.190182 6.857572 4.126813 4.810244 22 C 6.645749 7.245278 1.368252 8.000833 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744993 1.475048 9.253366 9.116280 25 C 4.530520 4.160756 7.376258 5.128557 4.793548 26 C 9.120739 9.105975 2.508359 10.482702 10.472963 27 C 8.091316 7.513281 2.483405 9.388931 8.886506 28 C 10.315658 10.099417 3.779041 11.669335 11.478147 29 C 9.414277 8.684328 3.762843 10.693720 10.045168 30 C 10.446909 9.911031 4.266839 11.764984 11.284587 31 C 11.800698 11.136588 5.705033 13.103478 12.499012 32 H 2.764790 3.838775 4.315548 3.982451 4.802753 33 H 4.122620 4.471435 3.646392 5.449180 5.723257 34 H 2.942623 4.212121 4.664343 4.231380 5.212358 35 H 4.562681 3.779964 4.065107 5.580951 4.942160 36 H 3.396566 2.952242 5.333822 4.171883 3.800953 37 H 4.583017 4.585398 4.292712 5.540186 5.537590 38 H 3.965332 2.860466 4.912197 5.016834 4.174285 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330063 4.696274 7.080707 3.993449 5.207708 43 H 7.560502 8.280081 2.212982 8.906815 9.541343 44 H 5.404999 4.680729 8.118808 5.875286 5.197061 45 H 9.245218 9.498280 2.735607 10.610025 10.839685 46 H 7.320723 6.546657 2.670844 8.573794 7.909270 47 H 11.252720 11.133493 4.656008 12.615136 12.510771 48 H 9.752998 8.767700 4.633069 10.977101 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758941 8.821418 0.000000 24 C 7.918235 2.537394 9.766435 0.000000 25 C 2.090236 7.695705 5.221103 8.150194 0.000000 26 C 9.003318 3.025034 11.070237 1.401045 9.316693 27 C 8.078644 3.766079 9.710877 1.400617 7.961580 28 C 10.076470 4.406671 12.172457 2.421670 10.187052 29 C 9.257102 4.947787 10.945542 2.421382 8.959875 30 C 10.190573 5.204648 12.115775 2.791944 10.024428 31 C 11.451357 6.618716 13.392892 4.230154 11.141265 32 H 4.771640 4.231918 4.832359 5.696926 5.925474 33 H 3.247462 3.810817 6.103121 4.673984 3.887818 34 H 2.644020 4.430029 5.190935 5.953023 4.134143 35 H 6.319816 4.864813 5.706900 4.855058 6.508477 36 H 5.987924 5.799208 4.310919 6.371327 6.459727 37 H 6.876796 4.681373 5.933981 5.332519 7.535320 38 H 3.771934 5.618748 5.064297 5.613402 3.253630 39 H 4.686731 7.215970 3.373129 7.353764 4.248610 40 H 4.576611 8.516312 2.162656 9.981161 5.824616 41 H 5.648949 9.387087 2.140922 9.782582 5.311069 42 H 1.081176 6.848195 4.882657 8.255985 3.151150 43 H 7.545272 1.079838 9.791166 2.941996 8.480711 44 H 3.134362 8.546850 5.754872 8.764141 1.080414 45 H 9.151700 2.730045 11.315507 2.161486 9.687266 46 H 7.431282 4.028055 8.798809 2.145880 7.197938 47 H 10.952591 5.071798 13.167731 3.406368 11.125296 48 H 9.584173 5.889885 11.097360 3.406282 9.060979 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806707 6.148984 8.075961 7.527901 8.390402 33 H 5.777813 4.945426 6.873897 6.188634 7.049744 34 H 6.985782 6.416543 8.216160 7.736902 8.546359 35 H 6.174906 4.652160 7.114100 5.834899 6.967775 36 H 7.647717 6.341362 8.703469 7.575783 8.671480 37 H 6.463159 5.534400 7.556051 6.774754 7.691199 38 H 6.953287 5.251520 7.813073 6.339549 7.545553 39 H 8.744628 6.942999 9.630136 8.022095 9.308762 40 H 11.152239 10.223585 12.387282 11.555198 12.571285 41 H 11.163645 9.422909 12.095389 10.502764 11.794630 42 H 9.271252 8.578475 10.424432 9.811950 10.669331 43 H 2.918951 4.303495 4.249724 5.302165 5.278861 44 H 9.937129 8.431449 10.706433 9.320350 10.423661 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374554 3.334600 0.000000 34 H 9.924519 2.566975 1.782948 0.000000 35 H 8.216349 3.061723 4.256664 4.694777 0.000000 36 H 9.955437 2.505353 4.743359 4.526529 1.777876 37 H 9.003794 2.489528 4.906078 4.832811 1.774882 38 H 8.724924 4.038435 2.560076 3.504351 3.444075 39 H 10.465607 4.291177 4.512845 4.671383 3.443193 40 H 13.936267 4.519378 6.127594 4.697639 6.468634 41 H 12.945116 5.776040 6.578452 6.220291 5.492447 42 H 11.977041 4.679783 3.639202 2.536350 6.705825 43 H 6.621329 5.168724 4.626622 5.191914 5.927370 44 H 11.452023 6.865456 4.777050 5.185850 7.122936 45 H 4.587882 6.828348 5.987980 6.993126 6.630830 46 H 4.602632 5.585718 4.437781 5.914346 3.810906 47 H 2.673017 8.952842 7.771400 9.058202 8.129120 48 H 2.673021 8.063397 6.671962 8.275809 6.063537 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797243 0.000000 39 H 3.077626 4.621775 2.399861 0.000000 40 H 4.995294 6.212453 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210644 6.993531 4.582498 5.349880 4.205969 43 H 6.844192 5.659190 6.596712 8.270920 9.355827 44 H 7.145236 8.296226 3.771421 4.611078 6.599773 45 H 7.949068 6.662878 7.476459 9.249025 11.191681 46 H 5.522612 4.943049 4.327277 5.919792 9.460124 47 H 9.684773 8.462160 8.848585 10.690269 13.295989 48 H 7.829851 7.198115 6.429688 8.000171 11.895219 41 42 43 44 45 41 H 0.000000 42 H 6.132292 0.000000 43 H 10.429064 7.498152 0.000000 44 H 5.515667 4.167306 9.335124 0.000000 45 H 11.601647 9.297526 2.271399 10.386995 0.000000 46 H 8.400220 7.998582 4.771087 7.636524 4.294261 47 H 13.148878 11.253779 4.707464 11.654997 2.462722 48 H 10.447386 10.229969 6.321833 9.306554 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462601077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2412 754. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000374 -0.000003035 -0.000001839 2 9 0.000000249 -0.000002407 -0.000000582 3 9 -0.000000130 0.000001231 -0.000000307 4 8 -0.000000181 0.000001385 0.000000541 5 7 0.000000014 -0.000001090 0.000002788 6 7 0.000000264 -0.000000130 -0.000001352 7 7 -0.000000404 0.000000177 0.000003698 8 7 -0.000000310 -0.000001216 0.000004677 9 7 -0.000000210 0.000002750 0.000000083 10 6 -0.000000009 -0.000000011 0.000000134 11 6 0.000000134 -0.000000442 -0.000001681 12 6 0.000000032 -0.000001373 0.000001300 13 6 -0.000000051 0.000000327 -0.000000080 14 6 0.000000067 0.000001032 -0.000002812 15 6 0.000000077 -0.000001188 -0.000001525 16 6 0.000000145 -0.000000867 -0.000000351 17 6 -0.000000192 0.000001905 0.000000212 18 6 0.000000286 -0.000001102 -0.000001232 19 6 0.000000046 -0.000000628 -0.000000478 20 6 -0.000000205 0.000002232 0.000000114 21 6 0.000000055 -0.000002076 0.000003466 22 6 0.000000373 -0.000002768 -0.000001707 23 6 -0.000000016 0.000000958 -0.000000188 24 6 0.000000019 -0.000000285 -0.000001042 25 6 -0.000000157 0.000000182 0.000004806 26 6 0.000000102 -0.000001153 -0.000001287 27 6 -0.000000106 0.000001315 -0.000000399 28 6 0.000000121 -0.000000356 -0.000000957 29 6 -0.000000257 0.000002111 -0.000000209 30 6 -0.000000064 0.000001273 -0.000000427 31 6 -0.000000198 0.000002079 -0.000000128 32 1 0.000000279 -0.000001413 -0.000002121 33 1 0.000000025 -0.000001408 0.000001542 34 1 0.000000194 -0.000002572 0.000000801 35 1 -0.000000020 0.000001996 -0.000002403 36 1 0.000000052 0.000001487 -0.000002890 37 1 0.000000201 0.000000664 -0.000004039 38 1 -0.000000239 0.000001547 0.000001733 39 1 -0.000000298 0.000002874 0.000000455 40 1 0.000000199 -0.000001615 -0.000000693 41 1 -0.000000333 0.000003436 0.000000302 42 1 0.000000085 -0.000003120 0.000002966 43 1 0.000000430 -0.000003698 -0.000001659 44 1 -0.000000484 0.000001040 0.000005758 45 1 0.000000334 -0.000002384 -0.000001725 46 1 -0.000000143 0.000001951 -0.000000306 47 1 0.000000178 -0.000000987 -0.000001171 48 1 -0.000000325 0.000003370 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001583 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 0.000000038 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -5.00D-12 DEPred=-1.08D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.23120564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51697 0.48303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 -0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 -0.00000 0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 -0.00000 2.15688 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 -0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 -0.00000 0.00000 0.00000 2.08815 A79 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00632 D2 -3.13606 -0.00000 -0.00000 0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 -0.00000 0.00000 -0.00000 3.12611 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 -0.00000 0.00000 -0.00000 -1.02101 D11 1.05513 -0.00000 -0.00000 0.00000 0.00000 1.05513 D12 3.12546 0.00000 -0.00000 0.00000 0.00000 3.12546 D13 1.96440 -0.00000 -0.00000 0.00000 -0.00000 1.96440 D14 -2.24265 -0.00000 -0.00000 0.00000 0.00000 -2.24265 D15 -0.17232 -0.00000 -0.00000 0.00000 0.00000 -0.17232 D16 -0.02049 0.00000 -0.00000 0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13812 0.00000 0.00000 -0.00000 0.00000 3.13812 D22 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 -0.00000 0.00000 -3.13458 D24 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 -0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23167 -0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83434 -0.00000 0.00000 0.00000 0.00000 -0.83434 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 -0.00000 0.00000 0.00000 0.00000 -2.95760 D38 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 -0.00000 -0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 -0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 -0.00000 -0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 -0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 0.00000 -0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 -0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 -0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 -0.00000 -0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 -0.00000 -0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 -0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 -0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 -0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 -0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 -0.00000 0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 -0.00000 0.00000 3.12363 D59 1.03022 -0.00000 0.00000 -0.00000 0.00000 1.03022 D60 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86225 0.00000 0.00000 -0.00000 -0.00000 1.86225 D64 -1.28022 0.00000 0.00000 -0.00000 0.00000 -1.28022 D65 -2.25864 0.00000 0.00000 -0.00000 -0.00000 -2.25864 D66 0.88207 0.00000 0.00000 -0.00000 -0.00000 0.88207 D67 -0.17270 0.00000 0.00000 -0.00000 -0.00000 -0.17270 D68 2.96802 -0.00000 0.00000 -0.00000 -0.00000 2.96802 D69 0.00817 0.00000 -0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 -0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 -0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 0.00000 0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 0.00000 0.00000 -0.00752 D85 0.00556 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D89 -2.95437 0.00000 0.00001 0.00000 0.00001 -2.95436 D90 0.18740 0.00000 0.00001 0.00000 0.00001 0.18741 D91 0.19610 0.00000 0.00001 0.00000 0.00001 0.19611 D92 -2.94531 0.00000 0.00001 0.00000 0.00001 -2.94531 D93 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13464 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.175854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560135 2.612001 2 9 0 -3.552214 -0.911048 1.745656 3 9 0 -6.943070 -0.983041 -1.477820 4 8 0 -0.785010 0.298146 -1.230222 5 7 0 -2.192992 2.003641 0.779032 6 7 0 1.566533 -1.041454 0.239805 7 7 0 -1.985881 2.739950 -0.332017 8 7 0 -3.815953 3.469107 0.763795 9 7 0 8.688782 0.796561 -1.724868 10 6 0 -1.505402 -0.183539 -0.122287 11 6 0 -0.868994 -1.543426 0.285281 12 6 0 -1.379020 0.831670 1.039065 13 6 0 -2.976901 -0.398782 -0.489388 14 6 0 -0.780939 -2.493025 -0.912067 15 6 0 0.495680 -1.356661 0.897386 16 6 0 -3.934029 -0.757219 0.457703 17 6 0 -3.423578 -0.245642 -1.802506 18 6 0 2.664847 -0.936499 1.069392 19 6 0 -5.270648 -0.959331 0.161953 20 6 0 -4.756596 -0.439903 -2.153067 21 6 0 -3.293487 2.441125 1.410279 22 6 0 2.410086 -1.179603 2.391554 23 6 0 -5.655594 -0.793376 -1.159930 24 6 0 3.969124 -0.574431 0.483274 25 6 0 -2.982718 3.607693 -0.296070 26 6 0 5.153926 -0.668014 1.225171 27 6 0 4.027205 -0.127114 -0.842721 28 6 0 6.370074 -0.314277 0.662840 29 6 0 5.239221 0.227602 -1.415854 30 6 0 6.414219 0.135991 -0.662047 31 6 0 7.674201 0.501937 -1.251097 32 1 0 -1.523720 -1.975478 1.049582 33 1 0 -0.333127 1.138591 1.117553 34 1 0 -1.706398 0.406846 1.987945 35 1 0 -0.117199 -2.072650 -1.668212 36 1 0 -1.769025 -2.648652 -1.351138 37 1 0 -0.384576 -3.459308 -0.593085 38 1 0 -1.019292 1.235622 -1.346946 39 1 0 -2.698132 0.024364 -2.560900 40 1 0 -5.980149 -1.232974 0.932556 41 1 0 -5.100867 -0.322002 -3.173293 42 1 0 -3.660551 1.989023 2.321218 43 1 0 3.088545 -1.148516 3.231063 44 1 0 -3.105062 4.364419 -1.057444 45 1 0 5.132276 -1.031700 2.246794 46 1 0 3.108913 -0.060011 -1.414149 47 1 0 7.285545 -0.389772 1.238647 48 1 0 5.282098 0.576113 -2.441637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536143 4.239743 6.294796 0.000000 5 N 4.972928 3.358162 6.047883 2.988014 0.000000 6 N 2.561387 5.337244 8.681417 3.079815 4.867998 7 N 5.886507 4.483292 6.304542 2.865532 1.348880 8 N 7.040619 4.496595 5.884328 4.818476 2.186739 9 N 9.346854 12.837541 15.734765 9.499780 11.231187 10 C 3.803253 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568440 2.873867 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954435 4.152844 6.369614 2.809248 5.007366 15 C 1.745486 4.159757 7.817685 2.984169 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253785 9.939946 4.325978 5.685713 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815130 3.378828 5.778017 4.225761 1.341996 22 C 1.715946 6.003193 10.123844 5.050707 5.824225 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633966 11.094540 5.128278 6.686224 25 C 7.007663 4.991191 6.177035 4.081136 2.086264 26 C 4.701166 8.725070 12.399303 6.498721 7.830325 27 C 4.971842 8.047474 11.021928 4.846484 6.772079 28 C 6.076209 9.999021 13.500721 7.426571 8.871998 29 C 6.289650 9.411748 12.242456 6.027503 7.950449 30 C 6.757454 10.306460 13.428883 7.223435 8.924624 31 C 8.191467 11.705103 14.694256 8.461690 10.185187 32 H 2.791068 2.394227 6.061522 3.303417 4.044071 33 H 3.269986 3.867564 7.411385 2.534284 2.078943 34 H 3.209280 2.280918 6.431644 3.349234 2.061067 35 H 4.397436 4.980275 6.914912 2.501696 5.187877 36 H 4.821217 3.973558 5.437008 3.109104 5.134316 37 H 3.894866 4.690124 7.066010 3.832069 5.915816 38 H 5.159946 4.537408 6.326985 0.973331 2.547000 39 H 6.416320 4.488973 4.495267 2.346423 3.915080 40 H 6.945647 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669818 2.958617 5.834448 4.872425 2.128915 43 H 2.452485 6.809003 11.083062 6.082789 6.621418 44 H 7.964789 5.990648 6.595632 4.684770 3.126946 45 H 4.427669 8.699774 12.636815 6.990879 8.063943 46 H 4.900804 7.421539 10.094474 3.914682 6.097450 47 H 6.778661 10.862128 14.497747 8.467727 9.786846 48 H 7.115447 9.888890 12.361822 6.193108 8.263627 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613452 10.939160 13.027062 0.000000 10 C 3.209971 2.970124 4.411985 10.365821 0.000000 11 C 2.487135 4.469430 5.834298 10.043273 1.555770 12 C 3.581019 2.426866 3.601457 10.440363 1.547696 13 C 4.646240 3.295228 4.151511 11.791667 1.531796 14 C 2.990735 5.401146 6.896872 10.057715 2.546041 15 C 1.295568 4.944876 6.472716 8.867891 2.533827 16 C 5.512210 4.080335 4.239041 12.903999 2.561977 17 C 5.450281 3.625337 4.532021 12.157363 2.550762 18 C 1.380407 6.091757 7.842418 6.862884 4.402048 19 C 6.838118 4.971759 4.699938 14.195385 3.854831 20 C 6.787464 4.593969 4.967217 13.508900 3.841881 21 C 6.092468 2.198801 1.321991 12.494339 3.526311 22 C 2.315317 6.488857 7.938745 7.763516 4.758423 23 C 7.360702 5.161069 5.025312 14.443275 4.321192 24 C 2.459640 6.863811 8.777033 5.388013 5.521769 25 C 6.526670 1.322102 1.355286 12.089990 4.072605 26 C 3.738956 8.063244 9.888750 4.831451 6.811535 27 C 2.839504 6.681173 8.776607 4.833390 5.579601 28 C 4.876653 8.952096 10.866431 3.508777 7.915594 29 C 4.223783 7.725846 9.861765 3.509797 6.879847 30 C 5.069494 8.800637 10.853530 2.596069 7.944422 31 C 6.473673 9.958443 12.036923 1.157859 9.274114 32 H 3.328334 4.935350 5.914348 10.939696 2.141181 33 H 3.021879 2.719780 4.205535 9.465262 2.158579 34 H 3.983170 3.302077 3.914870 11.045208 2.200462 35 H 2.745697 5.332777 7.092708 9.261797 2.808154 36 H 4.029905 5.488412 6.788949 11.017027 2.767011 37 H 3.216605 6.408052 7.849739 10.085593 3.494075 38 H 3.793329 2.056059 4.155117 9.725343 1.936520 39 H 5.212225 3.584638 4.916235 11.443647 2.722620 40 H 7.580832 5.773859 5.178975 15.045214 4.715652 41 H 7.524698 5.210714 5.614639 13.910555 4.717539 42 H 6.390500 3.226154 2.154151 13.049859 3.916045 43 H 3.357917 7.318846 8.664984 7.727045 5.768925 44 H 7.261551 2.101835 2.150317 12.339766 4.910943 45 H 4.091775 8.458355 10.125579 5.636077 7.098640 46 H 2.465305 5.913351 8.071672 5.653777 4.793336 47 H 5.842044 9.910676 11.762640 3.486958 8.898058 48 H 4.859226 7.871227 10.070688 3.488244 7.212948 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413638 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864486 5.826601 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431331 6.004334 5.389250 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557757 7.015994 5.309527 3.584436 25 C 5.598199 3.472857 4.011141 6.515064 6.178058 26 C 6.158353 6.705450 8.313997 6.566664 4.720268 27 C 5.220258 5.804106 7.018272 5.359159 4.124491 28 C 7.352378 7.842397 9.418105 7.639650 5.970769 29 C 6.583365 7.084676 8.291885 6.625552 5.510186 30 C 7.534127 8.007017 9.407918 7.664499 6.299917 31 C 8.917968 9.344215 10.716224 8.976309 7.720202 32 H 1.095212 2.810895 2.639344 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024635 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761481 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658812 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941258 2.861602 3.750799 6.231778 5.522242 43 H 4.949314 5.355850 7.154963 5.826332 3.494613 44 H 6.457983 4.455882 4.798666 7.242046 7.036864 45 H 6.334401 6.879515 8.581726 6.861486 4.839889 46 H 4.573000 5.191810 6.164988 4.615473 3.722027 47 H 8.290738 8.752511 10.406920 8.609147 6.866848 48 H 7.054394 7.520046 8.542410 6.965602 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398102 4.190182 6.857572 4.126813 4.810243 22 C 6.645749 7.245278 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744993 1.475048 9.253366 9.116280 25 C 4.530522 4.160757 7.376257 5.128560 4.793549 26 C 9.120739 9.105976 2.508359 10.482702 10.472964 27 C 8.091315 7.513281 2.483405 9.388931 8.886506 28 C 10.315658 10.099418 3.779041 11.669336 11.478148 29 C 9.414277 8.684328 3.762843 10.693720 10.045168 30 C 10.446909 9.911031 4.266838 11.764984 11.284587 31 C 11.800698 11.136589 5.705033 13.103478 12.499013 32 H 2.764790 3.838775 4.315548 3.982451 4.802753 33 H 4.122620 4.471435 3.646391 5.449180 5.723257 34 H 2.942623 4.212121 4.664343 4.231379 5.212357 35 H 4.562681 3.779965 4.065107 5.580951 4.942160 36 H 3.396567 2.952242 5.333822 4.171884 3.800953 37 H 4.583018 4.585398 4.292712 5.540186 5.537590 38 H 3.965333 2.860466 4.912197 5.016834 4.174285 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330063 4.696273 7.080707 3.993449 5.207707 43 H 7.560502 8.280081 2.212982 8.906815 9.541343 44 H 5.405001 4.680730 8.118806 5.875289 5.197063 45 H 9.245219 9.498281 2.735606 10.610025 10.839686 46 H 7.320721 6.546657 2.670844 8.573793 7.909270 47 H 11.252721 11.133495 4.656008 12.615137 12.510772 48 H 9.752997 8.767700 4.633069 10.977100 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918234 2.537394 9.766435 0.000000 25 C 2.090236 7.695704 5.221105 8.150193 0.000000 26 C 9.003321 3.025034 11.070237 1.401045 9.316696 27 C 8.078637 3.766078 9.710877 1.400617 7.961572 28 C 10.076473 4.406671 12.172457 2.421670 10.187054 29 C 9.257095 4.947786 10.945543 2.421382 8.959867 30 C 10.190571 5.204647 12.115776 2.791944 10.024425 31 C 11.451355 6.618715 13.392893 4.230154 11.141262 32 H 4.771641 4.231918 4.832359 5.696926 5.925475 33 H 3.247462 3.810816 6.103121 4.673983 3.887818 34 H 2.644020 4.430029 5.190935 5.953023 4.134143 35 H 6.319816 4.864813 5.706900 4.855058 6.508477 36 H 5.987924 5.799208 4.310920 6.371327 6.459728 37 H 6.876796 4.681373 5.933981 5.332519 7.535321 38 H 3.771934 5.618747 5.064297 5.613402 3.253630 39 H 4.686730 7.215970 3.373129 7.353764 4.248611 40 H 4.576612 8.516312 2.162656 9.981161 5.824618 41 H 5.648949 9.387087 2.140922 9.782583 5.311071 42 H 1.081176 6.848195 4.882656 8.255984 3.151150 43 H 7.545270 1.079838 9.791166 2.941995 8.480709 44 H 3.134362 8.546849 5.754874 8.764140 1.080414 45 H 9.151707 2.730046 11.315508 2.161486 9.687273 46 H 7.431271 4.028054 8.798809 2.145880 7.197925 47 H 10.952596 5.071798 13.167732 3.406368 11.125301 48 H 9.584164 5.889884 11.097360 3.406282 9.060968 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455628 2.455917 1.438211 32 H 6.806706 6.148985 8.075960 7.527902 8.390402 33 H 5.777816 4.945420 6.873899 6.188628 7.049743 34 H 6.985785 6.416539 8.216161 7.736898 8.546358 35 H 6.174903 4.652164 7.114098 5.834903 6.967776 36 H 7.647715 6.341366 8.703467 7.575786 8.671480 37 H 6.463155 5.534405 7.556048 6.774758 7.691199 38 H 6.953289 5.251516 7.813075 6.339546 7.545553 39 H 8.744629 6.943000 9.630137 8.022096 9.308763 40 H 11.152239 10.223584 12.387282 11.555198 12.571285 41 H 11.163646 9.422910 12.095390 10.502765 11.794631 42 H 9.271255 8.578469 10.424435 9.811945 10.669330 43 H 2.918952 4.303493 4.249724 5.302164 5.278860 44 H 9.937132 8.431441 10.706436 9.320342 10.423659 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374553 3.334600 0.000000 34 H 9.924518 2.566976 1.782948 0.000000 35 H 8.216350 3.061723 4.256664 4.694777 0.000000 36 H 9.955437 2.505353 4.743359 4.526529 1.777876 37 H 9.003795 2.489528 4.906078 4.832812 1.774882 38 H 8.724924 4.038435 2.560077 3.504351 3.444074 39 H 10.465608 4.291176 4.512845 4.671383 3.443193 40 H 13.936267 4.519378 6.127594 4.697638 6.468635 41 H 12.945117 5.776040 6.578452 6.220291 5.492447 42 H 11.977039 4.679784 3.639202 2.536350 6.705824 43 H 6.621328 5.168725 4.626621 5.191914 5.927370 44 H 11.452020 6.865457 4.777050 5.185850 7.122936 45 H 4.587882 6.828346 5.987986 6.993130 6.630825 46 H 4.602632 5.585720 4.437770 5.914340 3.810914 47 H 2.673017 8.952841 7.771405 9.058206 8.129117 48 H 2.673021 8.063398 6.671955 8.275804 6.063543 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077626 4.621776 2.399861 0.000000 40 H 4.995295 6.212454 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735081 2.503623 4.296627 42 H 6.210644 6.993531 4.582498 5.349879 4.205969 43 H 6.844192 5.659191 6.596711 8.270920 9.355827 44 H 7.145238 8.296226 3.771421 4.611079 6.599776 45 H 7.949063 6.662871 7.476463 9.249026 11.191681 46 H 5.522618 4.943059 4.327269 5.919792 9.460123 47 H 9.684770 8.462154 8.848588 10.690271 13.295990 48 H 7.829855 7.198122 6.429683 8.000171 11.895218 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429064 7.498151 0.000000 44 H 5.515669 4.167306 9.335123 0.000000 45 H 11.601647 9.297533 2.271402 10.387003 0.000000 46 H 8.400221 7.998572 4.771085 7.636511 4.294261 47 H 13.148879 11.253784 4.707465 11.655003 2.462722 48 H 10.447387 10.229960 6.321831 9.306541 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462969104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1285 586. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000003181 -0.000001878 2 9 0.000000252 -0.000002415 -0.000000601 3 9 -0.000000125 0.000001230 -0.000000306 4 8 -0.000000179 0.000001444 0.000000553 5 7 -0.000000016 -0.000001059 0.000002627 6 7 0.000000346 -0.000000166 -0.000001396 7 7 -0.000000286 0.000000285 0.000003846 8 7 -0.000000284 -0.000001071 0.000004798 9 7 -0.000000171 0.000002756 0.000000063 10 6 -0.000000046 0.000000008 0.000000125 11 6 0.000000127 -0.000000428 -0.000001692 12 6 0.000000008 -0.000001345 0.000001295 13 6 -0.000000048 0.000000332 -0.000000069 14 6 0.000000069 0.000001021 -0.000002811 15 6 -0.000000058 -0.000001098 -0.000001430 16 6 0.000000146 -0.000000867 -0.000000365 17 6 -0.000000177 0.000001902 0.000000236 18 6 0.000000372 -0.000001126 -0.000001160 19 6 0.000000080 -0.000000631 -0.000000446 20 6 -0.000000206 0.000002230 0.000000114 21 6 0.000000040 -0.000002158 0.000003487 22 6 0.000000339 -0.000002664 -0.000001758 23 6 -0.000000041 0.000000961 -0.000000214 24 6 -0.000000021 -0.000000308 -0.000001062 25 6 -0.000000207 -0.000000073 0.000004658 26 6 0.000000066 -0.000001093 -0.000001294 27 6 -0.000000077 0.000001250 -0.000000377 28 6 0.000000128 -0.000000302 -0.000000977 29 6 -0.000000211 0.000002064 -0.000000202 30 6 -0.000000011 0.000001290 -0.000000473 31 6 -0.000000339 0.000002045 -0.000000058 32 1 0.000000281 -0.000001417 -0.000002117 33 1 0.000000011 -0.000001410 0.000001534 34 1 0.000000198 -0.000002569 0.000000798 35 1 -0.000000019 0.000002000 -0.000002401 36 1 0.000000051 0.000001488 -0.000002891 37 1 0.000000199 0.000000660 -0.000004033 38 1 -0.000000234 0.000001534 0.000001727 39 1 -0.000000306 0.000002873 0.000000452 40 1 0.000000191 -0.000001616 -0.000000701 41 1 -0.000000337 0.000003436 0.000000300 42 1 0.000000073 -0.000003119 0.000002977 43 1 0.000000413 -0.000003700 -0.000001660 44 1 -0.000000484 0.000001047 0.000005760 45 1 0.000000337 -0.000002332 -0.000001705 46 1 -0.000000134 0.000001917 -0.000000322 47 1 0.000000162 -0.000000945 -0.000001159 48 1 -0.000000320 0.000003323 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001581 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 0.000000043 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= 3.68D-11 DEPred=-5.18D-12 R=-7.12D+00 Trust test=-7.12D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.65441842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07752 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000039 0.000004 NO Predicted change in Energy=-2.052040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560151 2.611991 2 9 0 -3.552213 -0.911060 1.745650 3 9 0 -6.943070 -0.983035 -1.477825 4 8 0 -0.785011 0.298159 -1.230219 5 7 0 -2.192995 2.003637 0.779048 6 7 0 1.566535 -1.041453 0.239800 7 7 0 -1.985885 2.739955 -0.331996 8 7 0 -3.815957 3.469103 0.763822 9 7 0 8.688786 0.796548 -1.724872 10 6 0 -1.505403 -0.183535 -0.122288 11 6 0 -0.868994 -1.543424 0.285270 12 6 0 -1.379021 0.831666 1.039071 13 6 0 -2.976901 -0.398777 -0.489390 14 6 0 -0.780937 -2.493015 -0.912084 15 6 0 0.495680 -1.356663 0.897378 16 6 0 -3.934028 -0.757223 0.457698 17 6 0 -3.423579 -0.245628 -1.802507 18 6 0 2.664847 -0.936501 1.069390 19 6 0 -5.270648 -0.959334 0.161947 20 6 0 -4.756597 -0.439889 -2.153069 21 6 0 -3.293489 2.441117 1.410299 22 6 0 2.410084 -1.179613 2.391549 23 6 0 -5.655594 -0.793371 -1.159935 24 6 0 3.969124 -0.574433 0.483272 25 6 0 -2.982723 3.607698 -0.296042 26 6 0 5.153917 -0.667945 1.225194 27 6 0 4.027216 -0.127188 -0.842746 28 6 0 6.370065 -0.314211 0.662861 29 6 0 5.239234 0.227524 -1.415880 30 6 0 6.414222 0.135983 -0.662050 31 6 0 7.674204 0.501926 -1.251101 32 1 0 -1.523719 -1.975482 1.049568 33 1 0 -0.333129 1.138587 1.117563 34 1 0 -1.706399 0.406834 1.987948 35 1 0 -0.117197 -2.072634 -1.668225 36 1 0 -1.769023 -2.648639 -1.351157 37 1 0 -0.384574 -3.459299 -0.593109 38 1 0 -1.019294 1.235636 -1.346936 39 1 0 -2.698134 0.024386 -2.560899 40 1 0 -5.980148 -1.232983 0.932549 41 1 0 -5.100868 -0.321981 -3.173294 42 1 0 -3.660553 1.989008 2.321235 43 1 0 3.088542 -1.148535 3.231059 44 1 0 -3.105067 4.364429 -1.057411 45 1 0 5.132261 -1.031568 2.246838 46 1 0 3.108932 -0.060138 -1.414193 47 1 0 7.285530 -0.389650 1.238688 48 1 0 5.282119 0.575978 -2.441683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536145 4.239743 6.294796 0.000000 5 N 4.972929 3.358162 6.047883 2.988014 0.000000 6 N 2.561386 5.337243 8.681418 3.079819 4.868000 7 N 5.886508 4.483292 6.304543 2.865531 1.348880 8 N 7.040620 4.496595 5.884331 4.818477 2.186738 9 N 9.346856 12.837543 15.734766 9.499784 11.231200 10 C 3.803254 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119657 6.349562 2.386460 3.818173 12 C 3.568441 2.873867 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954435 4.152843 6.369614 2.809249 5.007367 15 C 1.745486 4.159756 7.817684 2.984171 4.305182 16 C 5.219136 1.352135 3.584909 3.725481 3.279758 17 C 6.216641 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253784 9.939947 4.325981 5.685715 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815130 3.378829 5.778020 4.225762 1.341996 22 C 1.715946 6.003190 10.123842 5.050708 5.824223 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982024 7.633966 11.094541 5.128282 6.686228 25 C 7.007664 4.991191 6.177037 4.081135 2.086264 26 C 4.701166 8.725061 12.399302 6.498714 7.830295 27 C 4.971845 8.047484 11.021932 4.846503 6.772124 28 C 6.076209 9.999014 13.500720 7.426565 8.871974 29 C 6.289653 9.411758 12.242459 6.027519 7.950492 30 C 6.757456 10.306462 13.428885 7.223439 8.924634 31 C 8.191469 11.705105 14.694258 8.461695 10.185198 32 H 2.791068 2.394225 6.061521 3.303417 4.044070 33 H 3.269987 3.867564 7.411385 2.534284 2.078944 34 H 3.209281 2.280917 6.431643 3.349234 2.061067 35 H 4.397436 4.980275 6.914913 2.501697 5.187878 36 H 4.821217 3.973558 5.437007 3.109104 5.134316 37 H 3.894866 4.690123 7.066009 3.832069 5.915816 38 H 5.159947 4.537408 6.326986 0.973331 2.547000 39 H 6.416321 4.488972 4.495267 2.346423 3.915080 40 H 6.945644 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430031 42 H 5.669818 2.958619 5.834451 4.872426 2.128915 43 H 2.452483 6.808999 11.083060 6.082791 6.621419 44 H 7.964790 5.990648 6.595633 4.684770 3.126946 45 H 4.427668 8.699759 12.636815 6.990866 8.063886 46 H 4.900808 7.421559 10.094480 3.914718 6.097533 47 H 6.778660 10.862115 14.497744 8.467716 9.786804 48 H 7.115450 9.888906 12.361827 6.193133 8.263695 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613452 10.939174 13.027077 0.000000 10 C 3.209974 2.970124 4.411985 10.365825 0.000000 11 C 2.487135 4.469430 5.834298 10.043271 1.555770 12 C 3.581020 2.426866 3.601457 10.440372 1.547696 13 C 4.646241 3.295228 4.151512 11.791669 1.531796 14 C 2.990735 5.401146 6.896873 10.057708 2.546041 15 C 1.295568 4.944877 6.472717 8.867891 2.533827 16 C 5.512210 4.080335 4.239042 12.904001 2.561977 17 C 5.450283 3.625338 4.532023 12.157365 2.550762 18 C 1.380407 6.091759 7.842419 6.862885 4.402050 19 C 6.838119 4.971759 4.699940 14.195386 3.854831 20 C 6.787466 4.593970 4.967220 13.508902 3.841881 21 C 6.092470 2.198801 1.321991 12.494351 3.526312 22 C 2.315316 6.488856 7.938743 7.763519 4.758423 23 C 7.360703 5.161070 5.025314 14.443277 4.321192 24 C 2.459639 6.863816 8.777037 5.388014 5.521771 25 C 6.526673 1.322102 1.355286 12.090005 4.072605 26 C 3.738960 8.063213 9.888714 4.831451 6.811527 27 C 2.839497 6.681225 8.776659 4.833391 5.579615 28 C 4.876656 8.952071 10.866403 3.508777 7.915588 29 C 4.223778 7.725895 9.861816 3.509797 6.879860 30 C 5.069493 8.800648 10.853542 2.596069 7.944425 31 C 6.473672 9.958456 12.036937 1.157859 9.274118 32 H 3.328333 4.935349 5.914348 10.939695 2.141181 33 H 3.021881 2.719780 4.205535 9.465272 2.158579 34 H 3.983171 3.302076 3.914870 11.045215 2.200462 35 H 2.745697 5.332778 7.092709 9.261790 2.808155 36 H 4.029905 5.488412 6.788950 11.017020 2.767011 37 H 3.216605 6.408052 7.849739 10.085583 3.494075 38 H 3.793332 2.056059 4.155117 9.725351 1.936520 39 H 5.212228 3.584637 4.916236 11.443650 2.722620 40 H 7.580832 5.773860 5.178977 15.045216 4.715652 41 H 7.524700 5.210715 5.614641 13.910557 4.717539 42 H 6.390501 3.226154 2.154151 13.049870 3.916047 43 H 3.357917 7.318848 8.664984 7.727052 5.768925 44 H 7.261554 2.101835 2.150317 12.339783 4.910942 45 H 4.091785 8.458296 10.125511 5.636076 7.098626 46 H 2.465292 5.913445 8.071764 5.653777 4.793363 47 H 5.842048 9.910631 11.762588 3.486958 8.898046 48 H 4.859218 7.871306 10.070770 3.488245 7.212967 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491655 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670318 4.413639 5.877777 4.268771 2.216170 19 C 4.441951 4.372847 2.449436 4.864486 5.826600 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797962 2.528503 3.431333 6.004335 5.389250 22 C 3.914220 4.497973 6.158662 4.777200 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557759 7.015996 5.309526 3.584436 25 C 5.598199 3.472857 4.011142 6.515064 6.178059 26 C 6.158358 6.705428 8.313992 6.566684 4.720272 27 C 5.220251 5.804140 7.018282 5.359131 4.124487 28 C 7.352382 7.842379 9.418101 7.639665 5.970771 29 C 6.583359 7.084707 8.291894 6.625526 5.510183 30 C 7.534126 8.007024 9.407921 7.664494 6.299917 31 C 8.917966 9.344223 10.716226 8.976303 7.720202 32 H 1.095213 2.810895 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024635 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162589 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761482 3.748613 39 H 3.728869 3.918105 2.132587 3.568128 4.905856 40 H 5.161322 5.044253 3.425975 5.658812 6.477105 41 H 5.600210 5.738211 3.423518 5.337440 6.997306 42 H 4.941258 2.861603 3.750802 6.231779 5.522242 43 H 4.949313 5.355850 7.154962 5.826331 3.494613 44 H 6.457983 4.455882 4.798667 7.242046 7.036865 45 H 6.334414 6.879472 8.581717 6.861525 4.839898 46 H 4.572987 5.191873 6.165006 4.615418 3.722019 47 H 8.290745 8.752480 10.406912 8.609172 6.866852 48 H 7.054383 7.520094 8.542424 6.965560 6.147717 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767128 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398105 4.190184 6.857572 4.126816 4.810246 22 C 6.645747 7.245278 1.368252 8.000830 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744996 1.475048 9.253366 9.116282 25 C 4.530523 4.160758 7.376259 5.128561 4.793551 26 C 9.120733 9.105974 2.508359 10.482698 10.472963 27 C 8.091324 7.513289 2.483405 9.388938 8.886512 28 C 10.315653 10.099416 3.779041 11.669332 11.478147 29 C 9.414285 8.684335 3.762843 10.693726 10.045173 30 C 10.446911 9.911034 4.266839 11.764985 11.284589 31 C 11.800700 11.136591 5.705033 13.103479 12.499015 32 H 2.764789 3.838775 4.315549 3.982449 4.802752 33 H 4.122619 4.471435 3.646392 5.449180 5.723258 34 H 2.942622 4.212120 4.664343 4.231379 5.212357 35 H 4.562681 3.779966 4.065108 5.580952 4.942161 36 H 3.396567 2.952242 5.333823 4.171884 3.800953 37 H 4.583017 4.585398 4.292713 5.540185 5.537590 38 H 3.965333 2.860467 4.912199 5.016835 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330066 4.696275 7.080707 3.993452 5.207710 43 H 7.560500 8.280081 2.212983 8.906812 9.541343 44 H 5.405002 4.680731 8.118809 5.875289 5.197064 45 H 9.245209 9.498278 2.735608 10.610019 10.839685 46 H 7.320737 6.546670 2.670844 8.573805 7.909279 47 H 11.252712 11.133490 4.656008 12.615130 12.510769 48 H 9.753010 8.767711 4.633070 10.977110 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.826659 0.000000 23 C 4.758945 8.821416 0.000000 24 C 7.918237 2.537395 9.766436 0.000000 25 C 2.090236 7.695703 5.221107 8.150198 0.000000 26 C 9.003288 3.025031 11.070235 1.401045 9.316662 27 C 8.078684 3.766083 9.710882 1.400617 7.961627 28 C 10.076447 4.406670 12.172456 2.421670 10.187026 29 C 9.257140 4.947792 10.945548 2.421382 8.959920 30 C 10.190580 5.204650 12.115777 2.791945 10.024437 31 C 11.451367 6.618719 13.392895 4.230155 11.141276 32 H 4.771641 4.231917 4.832358 5.696926 5.925475 33 H 3.247462 3.810815 6.103121 4.673986 3.887818 34 H 2.644019 4.430027 5.190934 5.953025 4.134143 35 H 6.319817 4.864813 5.706901 4.855056 6.508478 36 H 5.987926 5.799208 4.310920 6.371326 6.459728 37 H 6.876797 4.681374 5.933980 5.332517 7.535322 38 H 3.771935 5.618748 5.064299 5.613406 3.253630 39 H 4.686732 7.215971 3.373129 7.353767 4.248611 40 H 4.576614 8.516309 2.162656 9.981161 5.824619 41 H 5.648952 9.387087 2.140922 9.782585 5.311073 42 H 1.081176 6.848192 4.882659 8.255987 3.151150 43 H 7.545269 1.079837 9.791164 2.941998 8.480710 44 H 3.134362 8.546848 5.754876 8.764145 1.080414 45 H 9.151644 2.730038 11.315505 2.161487 9.687207 46 H 7.431354 4.028062 8.798818 2.145880 7.198023 47 H 10.952549 5.071795 13.167728 3.406368 11.125250 48 H 9.584235 5.889891 11.097367 3.406282 9.061054 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790056 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806712 6.148978 8.075964 7.527895 8.390401 33 H 5.777787 4.945464 6.873878 6.188667 7.049751 34 H 6.985763 6.416569 8.216145 7.736926 8.546364 35 H 6.174923 4.652133 7.114112 5.834874 6.967770 36 H 7.647734 6.341339 8.703481 7.575761 8.671475 37 H 6.463186 5.534364 7.556070 6.774720 7.691192 38 H 6.953273 5.251548 7.813062 6.339575 7.545559 39 H 8.744628 6.943008 9.630136 8.022103 9.308765 40 H 11.152234 10.223590 12.387278 11.555204 12.571286 41 H 11.163647 9.422915 12.095390 10.502769 11.794633 42 H 9.271224 8.578512 10.424410 9.811986 10.669339 43 H 2.918945 4.303505 4.249722 5.302175 5.278867 44 H 9.937097 8.431499 10.706407 9.320399 10.423672 45 H 1.084642 3.403610 2.134419 3.874566 3.386477 46 H 3.393782 1.083648 3.874751 2.149636 3.395456 47 H 2.149744 3.875288 1.084132 3.408073 2.155985 48 H 3.874243 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799613 0.000000 33 H 8.374562 3.334600 0.000000 34 H 9.924525 2.566975 1.782948 0.000000 35 H 8.216342 3.061723 4.256663 4.694777 0.000000 36 H 9.955431 2.505354 4.743359 4.526529 1.777876 37 H 9.003786 2.489529 4.906078 4.832811 1.774882 38 H 8.724931 4.038435 2.560077 3.504351 3.444075 39 H 10.465611 4.291176 4.512845 4.671383 3.443195 40 H 13.936268 4.519376 6.127593 4.697638 6.468635 41 H 12.945119 5.776039 6.578453 6.220290 5.492449 42 H 11.977049 4.679784 3.639202 2.536350 6.705826 43 H 6.621335 5.168723 4.626622 5.191913 5.927370 44 H 11.452036 6.865456 4.777050 5.185850 7.122937 45 H 4.587882 6.828360 5.987932 6.993089 6.630863 46 H 4.602632 5.585707 4.437850 5.914393 3.810851 47 H 2.673018 8.952848 7.771367 9.058177 8.129141 48 H 2.673021 8.063387 6.672014 8.275846 6.063497 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077626 4.621777 2.399862 0.000000 40 H 4.995295 6.212452 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296627 42 H 6.210646 6.993532 4.582499 5.349881 4.205972 43 H 6.844191 5.659190 6.596713 8.270922 9.355823 44 H 7.145238 8.296227 3.771421 4.611078 6.599777 45 H 7.949100 6.662931 7.476433 9.249024 11.191674 46 H 5.522568 4.942981 4.327332 5.919805 9.460135 47 H 9.684794 8.462193 8.848565 10.690268 13.295982 48 H 7.829814 7.198062 6.429729 8.000181 11.895227 41 42 43 44 45 41 H 0.000000 42 H 6.132294 0.000000 43 H 10.429064 7.498149 0.000000 44 H 5.515670 4.167306 9.335124 0.000000 45 H 11.601649 9.297472 2.271378 10.386935 0.000000 46 H 8.400227 7.998647 4.771100 7.636614 4.294261 47 H 13.148879 11.253739 4.707457 11.654949 2.462720 48 H 10.447392 10.230025 6.321845 9.306635 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4459473560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2998 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000344 -0.000002800 -0.000001737 2 9 0.000000188 -0.000002435 -0.000000637 3 9 -0.000000156 0.000001226 -0.000000318 4 8 -0.000000101 0.000001363 0.000000578 5 7 0.000000062 -0.000001056 0.000002977 6 7 -0.000000037 -0.000000121 -0.000001520 7 7 -0.000000171 0.000000225 0.000003555 8 7 -0.000000100 -0.000001042 0.000004870 9 7 -0.000000172 0.000002743 0.000000059 10 6 -0.000000021 -0.000000091 0.000000168 11 6 0.000000124 -0.000000576 -0.000001597 12 6 0.000000063 -0.000001471 0.000001323 13 6 0.000000021 0.000000432 -0.000000081 14 6 0.000000085 0.000001113 -0.000002813 15 6 0.000000480 -0.000001252 -0.000001672 16 6 0.000000040 -0.000000883 -0.000000260 17 6 -0.000000198 0.000001910 0.000000188 18 6 -0.000000161 -0.000001087 -0.000001561 19 6 0.000000071 -0.000000640 -0.000000432 20 6 -0.000000258 0.000002255 0.000000142 21 6 -0.000000216 -0.000002196 0.000003265 22 6 0.000000364 -0.000002997 -0.000001307 23 6 0.000000067 0.000000957 -0.000000199 24 6 0.000000112 -0.000000177 -0.000001040 25 6 -0.000000555 0.000000107 0.000004785 26 6 0.000000328 -0.000001225 -0.000001080 27 6 -0.000000177 0.000001345 -0.000000539 28 6 0.000000278 -0.000000308 -0.000001037 29 6 -0.000000142 0.000002183 -0.000000292 30 6 -0.000000115 0.000001192 -0.000000305 31 6 -0.000000271 0.000002098 -0.000000083 32 1 0.000000296 -0.000001391 -0.000002195 33 1 0.000000009 -0.000001386 0.000001524 34 1 0.000000235 -0.000002563 0.000000786 35 1 -0.000000041 0.000001969 -0.000002396 36 1 0.000000072 0.000001498 -0.000002874 37 1 0.000000193 0.000000697 -0.000004020 38 1 -0.000000249 0.000001548 0.000001722 39 1 -0.000000300 0.000002846 0.000000430 40 1 0.000000197 -0.000001611 -0.000000704 41 1 -0.000000325 0.000003432 0.000000300 42 1 0.000000156 -0.000003082 0.000002902 43 1 0.000000471 -0.000003697 -0.000001587 44 1 -0.000000415 0.000001005 0.000005771 45 1 0.000000308 -0.000002380 -0.000001825 46 1 -0.000000173 0.000001958 -0.000000283 47 1 0.000000137 -0.000000991 -0.000001210 48 1 -0.000000346 0.000003355 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001585 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 0.000000069 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= 5.96D-11 DEPred=-2.05D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.07208115D-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: 0.34632 0.65368 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 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 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0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.869278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560133 2.611999 2 9 0 -3.552216 -0.911054 1.745652 3 9 0 -6.943067 -0.983041 -1.477828 4 8 0 -0.785009 0.298155 -1.230217 5 7 0 -2.192998 2.003640 0.779042 6 7 0 1.566535 -1.041452 0.239804 7 7 0 -1.985887 2.739954 -0.332005 8 7 0 -3.815964 3.469100 0.763806 9 7 0 8.688786 0.796545 -1.724874 10 6 0 -1.505402 -0.183535 -0.122285 11 6 0 -0.868993 -1.543423 0.285279 12 6 0 -1.379023 0.831671 1.039071 13 6 0 -2.976900 -0.398779 -0.489389 14 6 0 -0.780937 -2.493018 -0.912072 15 6 0 0.495681 -1.356658 0.897385 16 6 0 -3.934029 -0.757221 0.457700 17 6 0 -3.423575 -0.245635 -1.802506 18 6 0 2.664848 -0.936498 1.069392 19 6 0 -5.270648 -0.959334 0.161946 20 6 0 -4.756593 -0.439896 -2.153070 21 6 0 -3.293495 2.441118 1.410288 22 6 0 2.410086 -1.179602 2.391553 23 6 0 -5.655592 -0.793375 -1.159936 24 6 0 3.969125 -0.574431 0.483272 25 6 0 -2.982728 3.607693 -0.296057 26 6 0 5.153925 -0.667989 1.225178 27 6 0 4.027211 -0.127143 -0.842732 28 6 0 6.370073 -0.314256 0.662845 29 6 0 5.239228 0.227569 -1.415866 30 6 0 6.414223 0.135982 -0.662051 31 6 0 7.674204 0.501925 -1.251103 32 1 0 -1.523718 -1.975477 1.049579 33 1 0 -0.333131 1.138593 1.117561 34 1 0 -1.706401 0.406842 1.987949 35 1 0 -0.117198 -2.072640 -1.668216 36 1 0 -1.769023 -2.648645 -1.351143 37 1 0 -0.384573 -3.459301 -0.593092 38 1 0 -1.019293 1.235631 -1.346938 39 1 0 -2.698129 0.024376 -2.560899 40 1 0 -5.980149 -1.232981 0.932548 41 1 0 -5.100862 -0.321992 -3.173296 42 1 0 -3.660560 1.989012 2.321224 43 1 0 3.088546 -1.148517 3.231062 44 1 0 -3.105073 4.364421 -1.057430 45 1 0 5.132272 -1.031651 2.246809 46 1 0 3.108922 -0.060059 -1.414166 47 1 0 7.285542 -0.389731 1.238659 48 1 0 5.282108 0.576057 -2.441657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536140 4.239743 6.294796 0.000000 5 N 4.972926 3.358162 6.047882 2.988015 0.000000 6 N 2.561387 5.337246 8.681417 3.079816 4.868003 7 N 5.886504 4.483291 6.304540 2.865532 1.348880 8 N 7.040618 4.496592 5.884322 4.818476 2.186739 9 N 9.346854 12.837546 15.734764 9.499782 11.231202 10 C 3.803251 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568438 2.873867 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954436 4.152842 6.369612 2.809250 5.007366 15 C 1.745486 4.159758 7.817685 2.984168 4.305183 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253788 9.939946 4.325977 5.685718 19 C 6.529119 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597844 21 C 5.815128 3.378825 5.778014 4.225761 1.341996 22 C 1.715946 6.003195 10.123844 5.050704 5.824226 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982024 7.633970 11.094540 5.128279 6.686232 25 C 7.007661 4.991189 6.177030 4.081135 2.086264 26 C 4.701166 8.725071 12.399303 6.498717 7.830320 27 C 4.971843 8.047481 11.021928 4.846491 6.772103 28 C 6.076209 9.999023 13.500720 7.426569 8.871997 29 C 6.289651 9.411755 12.242456 6.027510 7.950474 30 C 6.757454 10.306465 13.428883 7.223437 8.924637 31 C 8.191468 11.705108 14.694255 8.461693 10.185201 32 H 2.791069 2.394226 6.061523 3.303417 4.044070 33 H 3.269983 3.867565 7.411385 2.534283 2.078943 34 H 3.209278 2.280919 6.431645 3.349234 2.061067 35 H 4.397437 4.980273 6.914909 2.501697 5.187878 36 H 4.821218 3.973555 5.437005 3.109106 5.134316 37 H 3.894868 4.690123 7.066008 3.832069 5.915816 38 H 5.159944 4.537408 6.326984 0.973331 2.547001 39 H 6.416319 4.488973 4.495267 2.346423 3.915080 40 H 6.945649 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430029 42 H 5.669817 2.958615 5.834445 4.872425 2.128915 43 H 2.452484 6.809005 11.083063 6.082787 6.621420 44 H 7.964786 5.990646 6.595626 4.684769 3.126946 45 H 4.427668 8.699772 12.636815 6.990873 8.063927 46 H 4.900806 7.421549 10.094475 3.914696 6.097488 47 H 6.778661 10.862128 14.497746 8.467722 9.786838 48 H 7.115448 9.888899 12.361822 6.193119 8.263662 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613452 10.939176 13.027082 0.000000 10 C 3.209973 2.970124 4.411984 10.365825 0.000000 11 C 2.487135 4.469430 5.834296 10.043272 1.555770 12 C 3.581023 2.426866 3.601457 10.440374 1.547696 13 C 4.646241 3.295227 4.151507 11.791669 1.531796 14 C 2.990733 5.401146 6.896870 10.057710 2.546041 15 C 1.295568 4.944877 6.472717 8.867891 2.533827 16 C 5.512211 4.080334 4.239037 12.904002 2.561977 17 C 5.450281 3.625336 4.532018 12.157363 2.550762 18 C 1.380407 6.091761 7.842424 6.862885 4.402049 19 C 6.838119 4.971757 4.699933 14.195386 3.854831 20 C 6.787463 4.593967 4.967212 13.508899 3.841881 21 C 6.092472 2.198801 1.321991 12.494356 3.526310 22 C 2.315316 6.488857 7.938747 7.763517 4.758422 23 C 7.360702 5.161067 5.025307 14.443275 4.321192 24 C 2.459639 6.863818 8.777042 5.388013 5.521771 25 C 6.526675 1.322102 1.355286 12.090009 4.072603 26 C 3.738957 8.063238 9.888745 4.831451 6.811533 27 C 2.839501 6.681200 8.776635 4.833390 5.579608 28 C 4.876654 8.952094 10.866431 3.508777 7.915594 29 C 4.223781 7.725873 9.861795 3.509797 6.879854 30 C 5.069494 8.800650 10.853546 2.596069 7.944425 31 C 6.473672 9.958458 12.036941 1.157859 9.274118 32 H 3.328333 4.935349 5.914346 10.939696 2.141181 33 H 3.021885 2.719780 4.205536 9.465275 2.158579 34 H 3.983174 3.302077 3.914870 11.045218 2.200462 35 H 2.745696 5.332778 7.092707 9.261792 2.808154 36 H 4.029904 5.488413 6.788946 11.017022 2.767012 37 H 3.216602 6.408052 7.849737 10.085583 3.494075 38 H 3.793331 2.056060 4.155117 9.725350 1.936520 39 H 5.212225 3.584637 4.916233 11.443646 2.722621 40 H 7.580833 5.773858 5.178971 15.045217 4.715652 41 H 7.524697 5.210712 5.614634 13.910552 4.717539 42 H 6.390504 3.226154 2.154151 13.049875 3.916044 43 H 3.357917 7.318847 8.664987 7.727048 5.768924 44 H 7.261555 2.101835 2.150317 12.339786 4.910941 45 H 4.091778 8.458338 10.125562 5.636077 7.098636 46 H 2.465300 5.913393 8.071714 5.653777 4.793348 47 H 5.842045 9.910667 11.762632 3.486958 8.898055 48 H 4.859223 7.871266 10.070730 3.488245 7.212958 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851137 4.491656 17 C 3.545277 3.662696 1.395439 3.581500 4.887162 18 C 3.670317 4.413642 5.877777 4.268769 2.216170 19 C 4.441951 4.372847 2.449436 4.864484 5.826601 20 C 4.719825 4.818156 2.436562 4.643407 6.142647 21 C 4.797960 2.528503 3.431329 6.004332 5.389251 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168413 6.510608 24 C 4.938171 5.557763 7.015995 5.309525 3.584436 25 C 5.598198 3.472857 4.011138 6.515062 6.178058 26 C 6.158355 6.705447 8.313995 6.566669 4.720270 27 C 5.220255 5.804125 7.018276 5.359147 4.124489 28 C 7.352379 7.842396 9.418104 7.639654 5.970770 29 C 6.583363 7.084694 8.291889 6.625540 5.510185 30 C 7.534127 8.007026 9.407920 7.664494 6.299917 31 C 8.917967 9.344225 10.716226 8.976304 7.720202 32 H 1.095212 2.810894 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721005 1.089966 2.898344 4.204259 3.024636 35 H 2.159029 4.166128 3.517007 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761482 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905854 40 H 5.161323 5.044254 3.425975 5.658810 6.477107 41 H 5.600210 5.738211 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750798 6.231776 5.522242 43 H 4.949314 5.355851 7.154963 5.826332 3.494613 44 H 6.457982 4.455882 4.798663 7.242044 7.036864 45 H 6.334406 6.879503 8.581723 6.861499 4.839892 46 H 4.572995 5.191840 6.164995 4.615451 3.722024 47 H 8.290741 8.752505 10.406918 8.609154 6.866850 48 H 7.054390 7.520071 8.542415 6.965584 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398099 4.190180 6.857577 4.126810 4.810241 22 C 6.645750 7.245277 1.368252 8.000834 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744993 1.475048 9.253367 9.116280 25 C 4.530518 4.160753 7.376262 5.128555 4.793545 26 C 9.120739 9.105974 2.508359 10.482702 10.472963 27 C 8.091319 7.513283 2.483405 9.388934 8.886507 28 C 10.315659 10.099416 3.779041 11.669336 11.478147 29 C 9.414281 8.684329 3.762843 10.693723 10.045168 30 C 10.446911 9.911031 4.266839 11.764985 11.284586 31 C 11.800700 11.136588 5.705033 13.103479 12.499011 32 H 2.764791 3.838776 4.315549 3.982451 4.802754 33 H 4.122620 4.471435 3.646396 5.449181 5.723257 34 H 2.942624 4.212121 4.664347 4.231380 5.212358 35 H 4.562679 3.779962 4.065107 5.580948 4.942158 36 H 3.396564 2.952242 5.333821 4.171881 3.800952 37 H 4.583016 4.585398 4.292710 5.540185 5.537589 38 H 3.965332 2.860466 4.912198 5.016834 4.174284 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330061 4.696271 7.080712 3.993446 5.207705 43 H 7.560503 8.280080 2.212982 8.906816 9.541343 44 H 5.404998 4.680726 8.118811 5.875284 5.197058 45 H 9.245217 9.498279 2.735607 10.610025 10.839685 46 H 7.320728 6.546660 2.670843 8.573798 7.909271 47 H 11.252720 11.133492 4.656008 12.615136 12.510770 48 H 9.753003 8.767703 4.633069 10.977104 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758938 8.821418 0.000000 24 C 7.918242 2.537394 9.766435 0.000000 25 C 2.090236 7.695705 5.221100 8.150201 0.000000 26 C 9.003317 3.025033 11.070237 1.401045 9.316691 27 C 8.078663 3.766080 9.710878 1.400617 7.961601 28 C 10.076473 4.406671 12.172457 2.421670 10.187053 29 C 9.257122 4.947788 10.945544 2.421382 8.959898 30 C 10.190585 5.204648 12.115776 2.791944 10.024440 31 C 11.451371 6.618716 13.392893 4.230155 11.141279 32 H 4.771639 4.231918 4.832360 5.696926 5.925473 33 H 3.247463 3.810817 6.103121 4.673991 3.887818 34 H 2.644020 4.430030 5.190936 5.953028 4.134143 35 H 6.319815 4.864813 5.706897 4.855056 6.508476 36 H 5.987921 5.799208 4.310918 6.371325 6.459725 37 H 6.876795 4.681373 5.933980 5.332515 7.535320 38 H 3.771934 5.618746 5.064297 5.613405 3.253629 39 H 4.686729 7.215969 3.373129 7.353763 4.248607 40 H 4.576609 8.516314 2.162656 9.981163 5.824614 41 H 5.648946 9.387087 2.140922 9.782581 5.311066 42 H 1.081176 6.848197 4.882654 8.255992 3.151150 43 H 7.545273 1.079838 9.791166 2.941997 8.480711 44 H 3.134362 8.546850 5.754869 8.764148 1.080414 45 H 9.151691 2.730043 11.315507 2.161486 9.687255 46 H 7.431310 4.028057 8.798811 2.145880 7.197970 47 H 10.952588 5.071797 13.167731 3.406368 11.125292 48 H 9.584201 5.889887 11.097361 3.406282 9.061011 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806708 6.148982 8.075961 7.527899 8.390402 33 H 5.777811 4.945444 6.873898 6.188651 7.049754 34 H 6.985782 6.416556 8.216161 7.736915 8.546367 35 H 6.174909 4.652150 7.114102 5.834890 6.967771 36 H 7.647720 6.341354 8.703470 7.575775 8.671476 37 H 6.463163 5.534385 7.556052 6.774739 7.691192 38 H 6.953285 5.251531 7.813073 6.339560 7.545559 39 H 8.744627 6.943000 9.630134 8.022096 9.308761 40 H 11.152240 10.223588 12.387283 11.555201 12.571287 41 H 11.163644 9.422909 12.095387 10.502763 11.794629 42 H 9.271252 8.578493 10.424436 9.811970 10.669344 43 H 2.918949 4.303497 4.249723 5.302168 5.278863 44 H 9.937126 8.431471 10.706434 9.320374 10.423675 45 H 1.084642 3.403609 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395456 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374565 3.334600 0.000000 34 H 9.924527 2.566974 1.782948 0.000000 35 H 8.216345 3.061723 4.256665 4.694778 0.000000 36 H 9.955432 2.505353 4.743360 4.526528 1.777876 37 H 9.003786 2.489528 4.906079 4.832811 1.774882 38 H 8.724930 4.038434 2.560077 3.504352 3.444075 39 H 10.465607 4.291178 4.512845 4.671384 3.443191 40 H 13.936269 4.519378 6.127594 4.697640 6.468632 41 H 12.945115 5.776041 6.578452 6.220291 5.492444 42 H 11.977054 4.679781 3.639203 2.536350 6.705823 43 H 6.621331 5.168724 4.626622 5.191915 5.927370 44 H 11.452038 6.865455 4.777050 5.185850 7.122935 45 H 4.587882 6.828351 5.987971 6.993119 6.630838 46 H 4.602632 5.585715 4.437808 5.914365 3.810888 47 H 2.673017 8.952843 7.771398 9.058201 8.129124 48 H 2.673021 8.063394 6.671986 8.275826 6.063523 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797243 0.000000 39 H 3.077628 4.621776 2.399861 0.000000 40 H 4.995292 6.212452 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735080 2.503623 4.296627 42 H 6.210641 6.993529 4.582498 5.349878 4.205966 43 H 6.844192 5.659190 6.596710 8.270919 9.355829 44 H 7.145235 8.296225 3.771421 4.611075 6.599771 45 H 7.949075 6.662890 7.476452 9.249024 11.191681 46 H 5.522598 4.943026 4.327296 5.919794 9.460128 47 H 9.684777 8.462164 8.848582 10.690268 13.295990 48 H 7.829838 7.198095 6.429705 8.000172 11.895222 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429063 7.498154 0.000000 44 H 5.515663 4.167306 9.335124 0.000000 45 H 11.601647 9.297518 2.271394 10.386983 0.000000 46 H 8.400220 7.998607 4.771090 7.636557 4.294261 47 H 13.148876 11.253778 4.707462 11.654992 2.462722 48 H 10.447385 10.229995 6.321836 9.306588 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461926872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003130 -0.000001796 2 9 0.000000255 -0.000002407 -0.000000575 3 9 -0.000000097 0.000001237 -0.000000302 4 8 -0.000000195 0.000001393 0.000000546 5 7 -0.000000068 -0.000001112 0.000002779 6 7 0.000000165 -0.000000179 -0.000001378 7 7 -0.000000305 0.000000243 0.000003622 8 7 -0.000000194 -0.000001272 0.000004796 9 7 -0.000000327 0.000002727 0.000000140 10 6 0.000000016 0.000000016 0.000000064 11 6 0.000000126 -0.000000443 -0.000001707 12 6 0.000000009 -0.000001400 0.000001266 13 6 -0.000000043 0.000000334 -0.000000019 14 6 0.000000081 0.000001020 -0.000002832 15 6 0.000000202 -0.000001086 -0.000001582 16 6 0.000000127 -0.000000878 -0.000000324 17 6 -0.000000216 0.000001914 0.000000158 18 6 0.000000231 -0.000001122 -0.000001254 19 6 0.000000036 -0.000000627 -0.000000513 20 6 -0.000000208 0.000002231 0.000000116 21 6 -0.000000056 -0.000001996 0.000003481 22 6 0.000000359 -0.000002730 -0.000001612 23 6 -0.000000048 0.000000948 -0.000000169 24 6 0.000000165 -0.000000290 -0.000000979 25 6 -0.000000209 0.000000107 0.000004778 26 6 -0.000000012 -0.000001127 -0.000001298 27 6 -0.000000171 0.000001253 -0.000000353 28 6 0.000000010 -0.000000427 -0.000000644 29 6 -0.000000429 0.000002088 -0.000000366 30 6 -0.000000196 0.000001253 -0.000000402 31 6 0.000000279 0.000002201 -0.000000353 32 1 0.000000254 -0.000001433 -0.000002095 33 1 0.000000051 -0.000001390 0.000001539 34 1 0.000000176 -0.000002588 0.000000827 35 1 -0.000000026 0.000001999 -0.000002382 36 1 0.000000049 0.000001490 -0.000002882 37 1 0.000000197 0.000000678 -0.000004035 38 1 -0.000000230 0.000001545 0.000001750 39 1 -0.000000284 0.000002878 0.000000454 40 1 0.000000209 -0.000001615 -0.000000693 41 1 -0.000000333 0.000003439 0.000000302 42 1 0.000000100 -0.000003106 0.000002931 43 1 0.000000414 -0.000003688 -0.000001672 44 1 -0.000000475 0.000001040 0.000005763 45 1 0.000000348 -0.000002306 -0.000001761 46 1 -0.000000133 0.000001902 -0.000000338 47 1 0.000000250 -0.000000919 -0.000001152 48 1 -0.000000282 0.000003334 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005763 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000060 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -5.46D-11 DEPred=-3.87D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.60227335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61010 0.38990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 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1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 0.00000 2.18020 A39 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A55 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0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 -0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 0.00000 2.08815 A79 2.10339 0.00000 -0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 0.00000 2.09261 A84 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00640 -0.00000 -0.00000 0.00000 0.00000 -0.00640 D4 3.12611 -0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89204 0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 0.00000 -0.81315 D7 1.30980 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-0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 -0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 -0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 -0.00000 0.00000 -0.00000 -3.12600 D87 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D88 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D89 -2.95438 -0.00000 -0.00002 0.00000 -0.00002 -2.95440 D90 0.18739 -0.00000 -0.00002 -0.00000 -0.00002 0.18737 D91 0.19608 -0.00000 -0.00002 -0.00000 -0.00002 0.19607 D92 -2.94533 -0.00000 -0.00002 -0.00000 -0.00002 -2.94535 D93 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 -0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 -0.00000 0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 -0.00000 0.00000 -0.00000 -3.11944 D105 3.13464 0.00000 0.00000 -0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 -0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 -0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13362 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.179065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560135 2.611997 2 9 0 -3.552216 -0.911059 1.745651 3 9 0 -6.943068 -0.983038 -1.477829 4 8 0 -0.785009 0.298156 -1.230217 5 7 0 -2.192997 2.003638 0.779045 6 7 0 1.566535 -1.041453 0.239802 7 7 0 -1.985886 2.739954 -0.332000 8 7 0 -3.815960 3.469103 0.763815 9 7 0 8.688787 0.796545 -1.724874 10 6 0 -1.505403 -0.183536 -0.122286 11 6 0 -0.868993 -1.543424 0.285275 12 6 0 -1.379023 0.831668 1.039072 13 6 0 -2.976901 -0.398779 -0.489390 14 6 0 -0.780936 -2.493017 -0.912077 15 6 0 0.495681 -1.356660 0.897382 16 6 0 -3.934029 -0.757223 0.457698 17 6 0 -3.423577 -0.245632 -1.802507 18 6 0 2.664848 -0.936498 1.069391 19 6 0 -5.270648 -0.959336 0.161945 20 6 0 -4.756594 -0.439892 -2.153070 21 6 0 -3.293493 2.441117 1.410293 22 6 0 2.410085 -1.179603 2.391552 23 6 0 -5.655593 -0.793373 -1.159937 24 6 0 3.969125 -0.574432 0.483272 25 6 0 -2.982724 3.607696 -0.296049 26 6 0 5.153921 -0.667970 1.225185 27 6 0 4.027213 -0.127163 -0.842739 28 6 0 6.370070 -0.314237 0.662852 29 6 0 5.239230 0.227549 -1.415873 30 6 0 6.414223 0.135982 -0.662051 31 6 0 7.674205 0.501925 -1.251103 32 1 0 -1.523718 -1.975480 1.049574 33 1 0 -0.333131 1.138589 1.117563 34 1 0 -1.706401 0.406837 1.987949 35 1 0 -0.117197 -2.072638 -1.668220 36 1 0 -1.769022 -2.648644 -1.351149 37 1 0 -0.384572 -3.459301 -0.593099 38 1 0 -1.019293 1.235632 -1.346936 39 1 0 -2.698131 0.024380 -2.560899 40 1 0 -5.980150 -1.232984 0.932547 41 1 0 -5.100864 -0.321986 -3.173296 42 1 0 -3.660557 1.989010 2.321229 43 1 0 3.088543 -1.148519 3.231061 44 1 0 -3.105068 4.364426 -1.057419 45 1 0 5.132267 -1.031615 2.246821 46 1 0 3.108926 -0.060093 -1.414178 47 1 0 7.285537 -0.389696 1.238671 48 1 0 5.282113 0.576021 -2.441669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536139 4.239743 6.294796 0.000000 5 N 4.972923 3.358163 6.047883 2.988015 0.000000 6 N 2.561387 5.337246 8.681417 3.079816 4.868002 7 N 5.886501 4.483293 6.304542 2.865532 1.348880 8 N 7.040614 4.496596 5.884329 4.818477 2.186739 9 N 9.346855 12.837546 15.734765 9.499784 11.231202 10 C 3.803250 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568435 2.873868 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954437 4.152842 6.369614 2.809249 5.007367 15 C 1.745486 4.159758 7.817685 2.984169 4.305182 16 C 5.219136 1.352134 3.584909 3.725481 3.279758 17 C 6.216639 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253787 9.939946 4.325977 5.685715 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597844 21 C 5.815124 3.378829 5.778018 4.225762 1.341996 22 C 1.715946 6.003193 10.123844 5.050704 5.824222 23 C 7.474330 3.588939 1.339634 4.991890 4.855151 24 C 3.982024 7.633969 11.094540 5.128279 6.686230 25 C 7.007657 4.991192 6.177035 4.081136 2.086264 26 C 4.701166 8.725067 12.399302 6.498715 7.830309 27 C 4.971844 8.047484 11.021929 4.846496 6.772113 28 C 6.076209 9.999020 13.500720 7.426567 8.871987 29 C 6.289652 9.411758 12.242457 6.027513 7.950482 30 C 6.757455 10.306465 13.428883 7.223438 8.924636 31 C 8.191469 11.705109 14.694257 8.461694 10.185201 32 H 2.791069 2.394226 6.061523 3.303417 4.044070 33 H 3.269979 3.867565 7.411385 2.534284 2.078943 34 H 3.209275 2.280919 6.431644 3.349234 2.061067 35 H 4.397438 4.980274 6.914910 2.501696 5.187878 36 H 4.821219 3.973556 5.437007 3.109105 5.134316 37 H 3.894870 4.690123 7.066010 3.832069 5.915816 38 H 5.159942 4.537408 6.326985 0.973331 2.547000 39 H 6.416319 4.488973 4.495267 2.346423 3.915079 40 H 6.945647 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430029 42 H 5.669813 2.958619 5.834448 4.872426 2.128915 43 H 2.452484 6.809003 11.083062 6.082786 6.621416 44 H 7.964783 5.990650 6.595632 4.684771 3.126946 45 H 4.427668 8.699767 12.636815 6.990869 8.063908 46 H 4.900807 7.421555 10.094477 3.914705 6.097508 47 H 6.778661 10.862123 14.497745 8.467719 9.786823 48 H 7.115449 9.888904 12.361824 6.193125 8.263677 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613452 10.939176 13.027080 0.000000 10 C 3.209973 2.970124 4.411986 10.365826 0.000000 11 C 2.487135 4.469431 5.834298 10.043272 1.555770 12 C 3.581023 2.426866 3.601457 10.440374 1.547696 13 C 4.646241 3.295228 4.151512 11.791670 1.531796 14 C 2.990733 5.401146 6.896873 10.057709 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512211 4.080335 4.239042 12.904003 2.561977 17 C 5.450281 3.625337 4.532022 12.157364 2.550762 18 C 1.380407 6.091758 7.842420 6.862885 4.402049 19 C 6.838119 4.971759 4.699939 14.195387 3.854831 20 C 6.787464 4.593968 4.967218 13.508901 3.841881 21 C 6.092472 2.198801 1.321991 12.494355 3.526311 22 C 2.315316 6.488854 7.938742 7.763518 4.758421 23 C 7.360703 5.161069 5.025313 14.443276 4.321192 24 C 2.459639 6.863816 8.777039 5.388014 5.521771 25 C 6.526674 1.322102 1.355286 12.090007 4.072605 26 C 3.738958 8.063226 9.888731 4.831452 6.811531 27 C 2.839499 6.681210 8.776645 4.833391 5.579612 28 C 4.876655 8.952084 10.866418 3.508778 7.915591 29 C 4.223780 7.725883 9.861804 3.509797 6.879857 30 C 5.069494 8.800649 10.853544 2.596070 7.944426 31 C 6.473673 9.958458 12.036940 1.157859 9.274119 32 H 3.328333 4.935349 5.914348 10.939696 2.141181 33 H 3.021884 2.719780 4.205535 9.465276 2.158579 34 H 3.983174 3.302077 3.914870 11.045219 2.200462 35 H 2.745695 5.332778 7.092709 9.261791 2.808154 36 H 4.029904 5.488413 6.788950 11.017021 2.767012 37 H 3.216602 6.408053 7.849739 10.085583 3.494075 38 H 3.793331 2.056060 4.155118 9.725351 1.936520 39 H 5.212226 3.584637 4.916235 11.443647 2.722620 40 H 7.580833 5.773860 5.178977 15.045217 4.715652 41 H 7.524698 5.210713 5.614639 13.910554 4.717539 42 H 6.390504 3.226154 2.154151 13.049874 3.916046 43 H 3.357917 7.318843 8.664981 7.727049 5.768923 44 H 7.261555 2.101835 2.150317 12.339784 4.910943 45 H 4.091781 8.458319 10.125538 5.636077 7.098631 46 H 2.465297 5.913416 8.071736 5.653778 4.793355 47 H 5.842047 9.910651 11.762612 3.486959 8.898052 48 H 4.859221 7.871284 10.070748 3.488245 7.212963 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851138 4.491656 17 C 3.545278 3.662696 1.395439 3.581502 4.887163 18 C 3.670317 4.413640 5.877777 4.268770 2.216170 19 C 4.441952 4.372847 2.449436 4.864485 5.826601 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431331 6.004334 5.389250 22 C 3.914220 4.497971 6.158662 4.777200 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557761 7.015995 5.309525 3.584436 25 C 5.598199 3.472857 4.011141 6.515064 6.178058 26 C 6.158356 6.705439 8.313994 6.566675 4.720271 27 C 5.220254 5.804132 7.018279 5.359139 4.124488 28 C 7.352380 7.842390 9.418103 7.639658 5.970770 29 C 6.583361 7.084701 8.291891 6.625534 5.510184 30 C 7.534127 8.007026 9.407921 7.664494 6.299917 31 C 8.917967 9.344226 10.716227 8.976304 7.720203 32 H 1.095212 2.810894 2.639344 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024636 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761481 3.748612 39 H 3.728869 3.918105 2.132587 3.568128 4.905855 40 H 5.161323 5.044254 3.425975 5.658811 6.477106 41 H 5.600211 5.738211 3.423518 5.337440 6.997306 42 H 4.941258 2.861602 3.750800 6.231778 5.522242 43 H 4.949313 5.355848 7.154962 5.826332 3.494613 44 H 6.457984 4.455882 4.798667 7.242047 7.036864 45 H 6.334409 6.879489 8.581720 6.861509 4.839894 46 H 4.572992 5.191855 6.165000 4.615437 3.722022 47 H 8.290743 8.752495 10.406916 8.609162 6.866851 48 H 7.054387 7.520083 8.542419 6.965574 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398103 4.190182 6.857574 4.126814 4.810243 22 C 6.645748 7.245276 1.368252 8.000832 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744994 1.475048 9.253367 9.116281 25 C 4.530523 4.160757 7.376258 5.128560 4.793550 26 C 9.120737 9.105973 2.508359 10.482701 10.472962 27 C 8.091322 7.513285 2.483405 9.388936 8.886509 28 C 10.315657 10.099416 3.779041 11.669334 11.478147 29 C 9.414283 8.684331 3.762843 10.693725 10.045170 30 C 10.446912 9.911032 4.266839 11.764986 11.284588 31 C 11.800701 11.136590 5.705033 13.103480 12.499013 32 H 2.764791 3.838776 4.315549 3.982451 4.802754 33 H 4.122620 4.471435 3.646393 5.449181 5.723257 34 H 2.942623 4.212121 4.664345 4.231379 5.212357 35 H 4.562680 3.779964 4.065107 5.580950 4.942159 36 H 3.396565 2.952243 5.333822 4.171882 3.800953 37 H 4.583017 4.585399 4.292711 5.540185 5.537591 38 H 3.965333 2.860466 4.912197 5.016834 4.174285 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330065 4.696273 7.080709 3.993450 5.207708 43 H 7.560501 8.280080 2.212982 8.906815 9.541342 44 H 5.405002 4.680731 8.118808 5.875290 5.197063 45 H 9.245214 9.498278 2.735607 10.610022 10.839684 46 H 7.320733 6.546664 2.670843 8.573801 7.909274 47 H 11.252717 11.133491 4.656009 12.615134 12.510769 48 H 9.753007 8.767706 4.633070 10.977108 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826659 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918239 2.537394 9.766436 0.000000 25 C 2.090236 7.695701 5.221105 8.150198 0.000000 26 C 9.003304 3.025032 11.070236 1.401045 9.316677 27 C 8.078672 3.766081 9.710880 1.400617 7.961612 28 C 10.076462 4.406670 12.172456 2.421670 10.187041 29 C 9.257130 4.947790 10.945545 2.421382 8.959907 30 C 10.190583 5.204649 12.115776 2.791945 10.024438 31 C 11.451370 6.618718 13.392894 4.230155 11.141278 32 H 4.771641 4.231918 4.832360 5.696926 5.925475 33 H 3.247462 3.810813 6.103121 4.673989 3.887818 34 H 2.644019 4.430028 5.190935 5.953028 4.134143 35 H 6.319816 4.864814 5.706899 4.855056 6.508478 36 H 5.987924 5.799209 4.310919 6.371325 6.459729 37 H 6.876796 4.681375 5.933981 5.332515 7.535322 38 H 3.771935 5.618744 5.064297 5.613404 3.253631 39 H 4.686730 7.215969 3.373129 7.353764 4.248610 40 H 4.576613 8.516312 2.162656 9.981162 5.824619 41 H 5.648949 9.387086 2.140922 9.782582 5.311071 42 H 1.081176 6.848193 4.882657 8.255990 3.151150 43 H 7.545268 1.079837 9.791165 2.941997 8.480706 44 H 3.134362 8.546845 5.754875 8.764145 1.080414 45 H 9.151670 2.730041 11.315506 2.161486 9.687232 46 H 7.431329 4.028059 8.798814 2.145880 7.197992 47 H 10.952571 5.071796 13.167730 3.406368 11.125273 48 H 9.584216 5.889888 11.097364 3.406282 9.061030 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806709 6.148981 8.075963 7.527898 8.390402 33 H 5.777801 4.945454 6.873890 6.188659 7.049754 34 H 6.985775 6.416563 8.216156 7.736921 8.546367 35 H 6.174915 4.652142 7.114106 5.834882 6.967770 36 H 7.647725 6.341347 8.703474 7.575769 8.671475 37 H 6.463172 5.534375 7.556059 6.774730 7.691191 38 H 6.953279 5.251538 7.813068 6.339566 7.545559 39 H 8.744627 6.943003 9.630134 8.022098 9.308763 40 H 11.152238 10.223589 12.387282 11.555203 12.571287 41 H 11.163645 9.422911 12.095388 10.502765 11.794630 42 H 9.271240 8.578502 10.424425 9.811977 10.669342 43 H 2.918947 4.303500 4.249722 5.302171 5.278864 44 H 9.937112 8.431482 10.706421 9.320384 10.423672 45 H 1.084642 3.403609 2.134419 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374565 3.334599 0.000000 34 H 9.924529 2.566975 1.782948 0.000000 35 H 8.216344 3.061723 4.256665 4.694777 0.000000 36 H 9.955432 2.505353 4.743359 4.526528 1.777876 37 H 9.003786 2.489528 4.906078 4.832811 1.774882 38 H 8.724931 4.038434 2.560077 3.504351 3.444074 39 H 10.465608 4.291178 4.512845 4.671383 3.443193 40 H 13.936270 4.519378 6.127594 4.697639 6.468633 41 H 12.945116 5.776041 6.578452 6.220290 5.492447 42 H 11.977053 4.679783 3.639202 2.536350 6.705825 43 H 6.621333 5.168724 4.626618 5.191913 5.927371 44 H 11.452037 6.865457 4.777050 5.185850 7.122937 45 H 4.587882 6.828354 5.987953 6.993107 6.630848 46 H 4.602632 5.585712 4.437827 5.914378 3.810872 47 H 2.673018 8.952845 7.771385 9.058192 8.129131 48 H 2.673021 8.063391 6.672000 8.275837 6.063511 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797242 0.000000 39 H 3.077628 4.621777 2.399861 0.000000 40 H 4.995293 6.212453 5.991678 4.955479 0.000000 41 H 4.453620 6.224433 4.735080 2.503623 4.296627 42 H 6.210644 6.993531 4.582499 5.349879 4.205971 43 H 6.844192 5.659191 6.596708 8.270919 9.355827 44 H 7.145239 8.296227 3.771422 4.611079 6.599777 45 H 7.949085 6.662906 7.476443 9.249023 11.191678 46 H 5.522585 4.943006 4.327311 5.919798 9.460131 47 H 9.684784 8.462176 8.848574 10.690267 13.295987 48 H 7.829828 7.198080 6.429716 8.000176 11.895225 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429063 7.498149 0.000000 44 H 5.515669 4.167306 9.335119 0.000000 45 H 11.601647 9.297498 2.271387 10.386960 0.000000 46 H 8.400223 7.998625 4.771094 7.636581 4.294261 47 H 13.148877 11.253762 4.707460 11.654972 2.462721 48 H 10.447387 10.230009 6.321840 9.306608 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460609895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3427 477. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000374 -0.000003195 -0.000001873 2 9 0.000000263 -0.000002401 -0.000000578 3 9 -0.000000118 0.000001230 -0.000000306 4 8 -0.000000212 0.000001430 0.000000566 5 7 -0.000000061 -0.000001228 0.000002892 6 7 -0.000000030 -0.000000320 -0.000001255 7 7 -0.000000118 0.000000288 0.000003698 8 7 -0.000000092 -0.000001223 0.000004780 9 7 -0.000000275 0.000002732 0.000000112 10 6 -0.000000002 -0.000000040 0.000000116 11 6 0.000000178 -0.000000453 -0.000001591 12 6 0.000000020 -0.000001403 0.000001243 13 6 -0.000000033 0.000000359 -0.000000048 14 6 0.000000081 0.000001061 -0.000002806 15 6 0.000000303 -0.000000956 -0.000001683 16 6 0.000000128 -0.000000875 -0.000000380 17 6 -0.000000188 0.000001905 0.000000217 18 6 0.000000089 -0.000001160 -0.000001441 19 6 0.000000065 -0.000000624 -0.000000466 20 6 -0.000000213 0.000002226 0.000000113 21 6 -0.000000059 -0.000001946 0.000003351 22 6 0.000000350 -0.000002673 -0.000001468 23 6 -0.000000042 0.000000961 -0.000000194 24 6 0.000000083 -0.000000286 -0.000001052 25 6 -0.000000522 0.000000086 0.000004775 26 6 0.000000358 -0.000001129 -0.000001247 27 6 -0.000000059 0.000001391 -0.000000584 28 6 0.000000158 -0.000000281 -0.000001187 29 6 -0.000000056 0.000002113 -0.000000102 30 6 -0.000000128 0.000001246 -0.000000368 31 6 -0.000000316 0.000002043 -0.000000073 32 1 0.000000278 -0.000001423 -0.000002139 33 1 0.000000005 -0.000001384 0.000001526 34 1 0.000000190 -0.000002547 0.000000796 35 1 -0.000000038 0.000001979 -0.000002384 36 1 0.000000046 0.000001480 -0.000002898 37 1 0.000000194 0.000000667 -0.000004045 38 1 -0.000000223 0.000001547 0.000001721 39 1 -0.000000299 0.000002869 0.000000449 40 1 0.000000199 -0.000001613 -0.000000702 41 1 -0.000000336 0.000003434 0.000000298 42 1 0.000000113 -0.000003117 0.000002937 43 1 0.000000493 -0.000003680 -0.000001584 44 1 -0.000000451 0.000001010 0.000005763 45 1 0.000000304 -0.000002410 -0.000001677 46 1 -0.000000179 0.000001947 -0.000000289 47 1 0.000000118 -0.000000993 -0.000001196 48 1 -0.000000340 0.000003358 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005763 RMS 0.000001583 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 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= -5.91D-11 DEPred=-1.18D-11 R= 5.01D+00 Trust test= 5.01D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.90407162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46651 0.53349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 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0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 -0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 A73 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0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 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 0.000005 0.000004 NO Predicted change in Energy=-6.773245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560133 2.611998 2 9 0 -3.552215 -0.911057 1.745652 3 9 0 -6.943068 -0.983039 -1.477827 4 8 0 -0.785010 0.298156 -1.230217 5 7 0 -2.192998 2.003639 0.779043 6 7 0 1.566535 -1.041453 0.239802 7 7 0 -1.985886 2.739954 -0.332003 8 7 0 -3.815962 3.469102 0.763810 9 7 0 8.688787 0.796545 -1.724873 10 6 0 -1.505403 -0.183536 -0.122286 11 6 0 -0.868993 -1.543424 0.285276 12 6 0 -1.379023 0.831669 1.039071 13 6 0 -2.976900 -0.398779 -0.489389 14 6 0 -0.780936 -2.493017 -0.912076 15 6 0 0.495681 -1.356659 0.897383 16 6 0 -3.934029 -0.757223 0.457699 17 6 0 -3.423577 -0.245633 -1.802506 18 6 0 2.664848 -0.936498 1.069391 19 6 0 -5.270648 -0.959336 0.161947 20 6 0 -4.756594 -0.439894 -2.153069 21 6 0 -3.293494 2.441118 1.410290 22 6 0 2.410085 -1.179601 2.391552 23 6 0 -5.655593 -0.793374 -1.159935 24 6 0 3.969125 -0.574432 0.483272 25 6 0 -2.982726 3.607694 -0.296053 26 6 0 5.153923 -0.667979 1.225182 27 6 0 4.027212 -0.127154 -0.842735 28 6 0 6.370071 -0.314246 0.662849 29 6 0 5.239230 0.227558 -1.415870 30 6 0 6.414223 0.135982 -0.662050 31 6 0 7.674205 0.501925 -1.251102 32 1 0 -1.523718 -1.975480 1.049576 33 1 0 -0.333131 1.138591 1.117562 34 1 0 -1.706401 0.406839 1.987949 35 1 0 -0.117198 -2.072638 -1.668219 36 1 0 -1.769022 -2.648644 -1.351147 37 1 0 -0.384572 -3.459300 -0.593097 38 1 0 -1.019293 1.235632 -1.346937 39 1 0 -2.698131 0.024379 -2.560899 40 1 0 -5.980149 -1.232983 0.932548 41 1 0 -5.100865 -0.321988 -3.173295 42 1 0 -3.660559 1.989011 2.321227 43 1 0 3.088544 -1.148515 3.231062 44 1 0 -3.105070 4.364423 -1.057424 45 1 0 5.132269 -1.031632 2.246816 46 1 0 3.108924 -0.060077 -1.414173 47 1 0 7.285539 -0.389713 1.238666 48 1 0 5.282111 0.576038 -2.441664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536140 4.239743 6.294796 0.000000 5 N 4.972924 3.358163 6.047882 2.988014 0.000000 6 N 2.561387 5.337246 8.681418 3.079817 4.868003 7 N 5.886502 4.483293 6.304541 2.865532 1.348880 8 N 7.040615 4.496595 5.884326 4.818476 2.186739 9 N 9.346855 12.837546 15.734766 9.499784 11.231203 10 C 3.803250 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568436 2.873868 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827549 14 C 3.954437 4.152842 6.369614 2.809249 5.007366 15 C 1.745486 4.159758 7.817685 2.984169 4.305182 16 C 5.219136 1.352134 3.584909 3.725481 3.279757 17 C 6.216639 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253787 9.939947 4.325978 5.685716 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597844 21 C 5.815125 3.378828 5.778016 4.225761 1.341996 22 C 1.715946 6.003193 10.123844 5.050704 5.824223 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982024 7.633969 11.094541 5.128280 6.686231 25 C 7.007658 4.991192 6.177033 4.081135 2.086264 26 C 4.701166 8.725068 12.399303 6.498717 7.830314 27 C 4.971843 8.047482 11.021930 4.846495 6.772109 28 C 6.076209 9.999021 13.500721 7.426568 8.871992 29 C 6.289652 9.411757 12.242457 6.027513 7.950478 30 C 6.757455 10.306465 13.428884 7.223438 8.924637 31 C 8.191469 11.705109 14.694257 8.461694 10.185201 32 H 2.791069 2.394226 6.061523 3.303417 4.044071 33 H 3.269980 3.867565 7.411385 2.534284 2.078943 34 H 3.209276 2.280919 6.431644 3.349234 2.061067 35 H 4.397438 4.980274 6.914910 2.501696 5.187877 36 H 4.821219 3.973556 5.437007 3.109105 5.134316 37 H 3.894870 4.690123 7.066009 3.832069 5.915816 38 H 5.159942 4.537408 6.326985 0.973331 2.547000 39 H 6.416319 4.488973 4.495267 2.346423 3.915079 40 H 6.945647 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430029 42 H 5.669815 2.958618 5.834446 4.872425 2.128915 43 H 2.452484 6.809002 11.083062 6.082786 6.621416 44 H 7.964784 5.990649 6.595629 4.684770 3.126946 45 H 4.427668 8.699769 12.636815 6.990871 8.063917 46 H 4.900806 7.421552 10.094477 3.914702 6.097499 47 H 6.778661 10.862125 14.497746 8.467722 9.786830 48 H 7.115448 9.888902 12.361825 6.193123 8.263670 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613453 10.939176 13.027081 0.000000 10 C 3.209974 2.970124 4.411985 10.365826 0.000000 11 C 2.487135 4.469430 5.834298 10.043272 1.555770 12 C 3.581024 2.426866 3.601457 10.440375 1.547696 13 C 4.646241 3.295228 4.151510 11.791670 1.531796 14 C 2.990733 5.401146 6.896871 10.057709 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512211 4.080335 4.239040 12.904003 2.561977 17 C 5.450282 3.625336 4.532019 12.157365 2.550762 18 C 1.380407 6.091759 7.842422 6.862885 4.402049 19 C 6.838119 4.971759 4.699937 14.195388 3.854831 20 C 6.787465 4.593968 4.967215 13.508901 3.841881 21 C 6.092473 2.198801 1.321991 12.494356 3.526310 22 C 2.315316 6.488854 7.938743 7.763518 4.758421 23 C 7.360703 5.161068 5.025310 14.443277 4.321192 24 C 2.459639 6.863817 8.777041 5.388014 5.521771 25 C 6.526675 1.322102 1.355286 12.090008 4.072604 26 C 3.738958 8.063232 9.888738 4.831452 6.811532 27 C 2.839500 6.681206 8.776641 4.833391 5.579611 28 C 4.876654 8.952089 10.866424 3.508778 7.915593 29 C 4.223781 7.725879 9.861800 3.509797 6.879856 30 C 5.069494 8.800650 10.853545 2.596070 7.944426 31 C 6.473673 9.958458 12.036941 1.157859 9.274119 32 H 3.328333 4.935349 5.914348 10.939696 2.141181 33 H 3.021885 2.719780 4.205535 9.465276 2.158579 34 H 3.983175 3.302077 3.914870 11.045219 2.200462 35 H 2.745695 5.332777 7.092707 9.261792 2.808154 36 H 4.029904 5.488413 6.788948 11.017022 2.767012 37 H 3.216602 6.408052 7.849738 10.085583 3.494075 38 H 3.793332 2.056059 4.155117 9.725351 1.936520 39 H 5.212226 3.584636 4.916233 11.443648 2.722620 40 H 7.580833 5.773860 5.178975 15.045217 4.715652 41 H 7.524698 5.210712 5.614636 13.910555 4.717539 42 H 6.390505 3.226154 2.154151 13.049875 3.916045 43 H 3.357917 7.318843 8.664982 7.727048 5.768923 44 H 7.261556 2.101835 2.150317 12.339785 4.910942 45 H 4.091779 8.458327 10.125549 5.636077 7.098633 46 H 2.465298 5.913406 8.071726 5.653778 4.793353 47 H 5.842046 9.910658 11.762621 3.486958 8.898054 48 H 4.859222 7.871276 10.070740 3.488245 7.212961 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064413 1.393396 3.851137 4.491656 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413641 5.877777 4.268769 2.216170 19 C 4.441951 4.372847 2.449436 4.864485 5.826601 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431330 6.004333 5.389251 22 C 3.914220 4.497972 6.158662 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168414 6.510608 24 C 4.938171 5.557762 7.015996 5.309525 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178058 26 C 6.158355 6.705443 8.313995 6.566672 4.720270 27 C 5.220254 5.804129 7.018278 5.359143 4.124489 28 C 7.352380 7.842393 9.418104 7.639656 5.970770 29 C 6.583362 7.084698 8.291891 6.625537 5.510185 30 C 7.534127 8.007027 9.407921 7.664494 6.299917 31 C 8.917967 9.344226 10.716227 8.976304 7.720203 32 H 1.095212 2.810895 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721006 1.089966 2.898343 4.204259 3.024636 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761482 3.748612 39 H 3.728869 3.918105 2.132587 3.568128 4.905855 40 H 5.161323 5.044254 3.425975 5.658811 6.477106 41 H 5.600211 5.738210 3.423518 5.337440 6.997306 42 H 4.941258 2.861602 3.750799 6.231777 5.522243 43 H 4.949314 5.355848 7.154962 5.826333 3.494613 44 H 6.457983 4.455882 4.798665 7.242045 7.036864 45 H 6.334407 6.879496 8.581722 6.861504 4.839893 46 H 4.572994 5.191848 6.164999 4.615443 3.722023 47 H 8.290742 8.752500 10.406917 8.609158 6.866850 48 H 7.054389 7.520078 8.542419 6.965578 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767127 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398102 4.190180 6.857575 4.126813 4.810241 22 C 6.645748 7.245277 1.368252 8.000832 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744994 1.475048 9.253367 9.116281 25 C 4.530521 4.160755 7.376260 5.128559 4.793547 26 C 9.120738 9.105974 2.508359 10.482701 10.472963 27 C 8.091321 7.513285 2.483405 9.388936 8.886509 28 C 10.315658 10.099417 3.779041 11.669335 11.478148 29 C 9.414283 8.684331 3.762843 10.693724 10.045171 30 C 10.446912 9.911033 4.266839 11.764986 11.284588 31 C 11.800701 11.136591 5.705033 13.103481 12.499014 32 H 2.764790 3.838776 4.315549 3.982451 4.802754 33 H 4.122620 4.471435 3.646395 5.449180 5.723257 34 H 2.942623 4.212121 4.664346 4.231379 5.212357 35 H 4.562680 3.779964 4.065107 5.580949 4.942159 36 H 3.396565 2.952243 5.333821 4.171882 3.800953 37 H 4.583017 4.585399 4.292710 5.540185 5.537591 38 H 3.965333 2.860466 4.912197 5.016834 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330063 4.696272 7.080711 3.993448 5.207706 43 H 7.560501 8.280080 2.212982 8.906814 9.541342 44 H 5.405001 4.680728 8.118809 5.875288 5.197060 45 H 9.245215 9.498279 2.735607 10.610023 10.839685 46 H 7.320731 6.546664 2.670843 8.573800 7.909274 47 H 11.252719 11.133492 4.656009 12.615135 12.510770 48 H 9.753006 8.767706 4.633070 10.977107 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918241 2.537394 9.766436 0.000000 25 C 2.090236 7.695702 5.221103 8.150200 0.000000 26 C 9.003310 3.025032 11.070237 1.401045 9.316683 27 C 8.078668 3.766080 9.710880 1.400617 7.961607 28 C 10.076467 4.406670 12.172457 2.421670 10.187047 29 C 9.257127 4.947789 10.945545 2.421382 8.959903 30 C 10.190584 5.204649 12.115777 2.791944 10.024439 31 C 11.451371 6.618717 13.392895 4.230155 11.141279 32 H 4.771640 4.231918 4.832360 5.696926 5.925475 33 H 3.247462 3.810813 6.103121 4.673990 3.887818 34 H 2.644020 4.430028 5.190935 5.953028 4.134143 35 H 6.319815 4.864814 5.706899 4.855056 6.508476 36 H 5.987923 5.799209 4.310919 6.371325 6.459727 37 H 6.876796 4.681375 5.933981 5.332515 7.535320 38 H 3.771934 5.618744 5.064298 5.613405 3.253629 39 H 4.686729 7.215969 3.373129 7.353765 4.248608 40 H 4.576611 8.516312 2.162656 9.981162 5.824617 41 H 5.648947 9.387086 2.140922 9.782583 5.311068 42 H 1.081176 6.848194 4.882655 8.255991 3.151150 43 H 7.545268 1.079837 9.791165 2.941997 8.480706 44 H 3.134362 8.546846 5.754872 8.764147 1.080414 45 H 9.151680 2.730042 11.315507 2.161486 9.687243 46 H 7.431321 4.028058 8.798814 2.145880 7.197982 47 H 10.952579 5.071797 13.167731 3.406368 11.125282 48 H 9.584210 5.889888 11.097364 3.406282 9.061022 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806708 6.148982 8.075962 7.527898 8.390402 33 H 5.777806 4.945450 6.873894 6.188656 7.049754 34 H 6.985778 6.416560 8.216158 7.736919 8.546368 35 H 6.174912 4.652146 7.114104 5.834886 6.967771 36 H 7.647723 6.341350 8.703473 7.575772 8.671476 37 H 6.463168 5.534380 7.556055 6.774734 7.691191 38 H 6.953282 5.251535 7.813070 6.339564 7.545559 39 H 8.744628 6.943003 9.630136 8.022099 9.308763 40 H 11.152238 10.223589 12.387282 11.555203 12.571288 41 H 11.163645 9.422911 12.095389 10.502766 11.794631 42 H 9.271246 8.578498 10.424430 9.811974 10.669343 43 H 2.918948 4.303499 4.249722 5.302169 5.278863 44 H 9.937119 8.431477 10.706427 9.320379 10.423674 45 H 1.084642 3.403609 2.134419 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374566 3.334600 0.000000 34 H 9.924529 2.566975 1.782948 0.000000 35 H 8.216344 3.061723 4.256665 4.694778 0.000000 36 H 9.955432 2.505353 4.743359 4.526529 1.777876 37 H 9.003786 2.489529 4.906079 4.832812 1.774882 38 H 8.724931 4.038435 2.560076 3.504351 3.444074 39 H 10.465609 4.291178 4.512845 4.671383 3.443193 40 H 13.936270 4.519378 6.127594 4.697639 6.468633 41 H 12.945117 5.776041 6.578452 6.220290 5.492446 42 H 11.977054 4.679783 3.639203 2.536350 6.705824 43 H 6.621332 5.168724 4.626618 5.191913 5.927371 44 H 11.452038 6.865456 4.777050 5.185850 7.122935 45 H 4.587882 6.828352 5.987961 6.993113 6.630844 46 H 4.602632 5.585714 4.437819 5.914373 3.810879 47 H 2.673018 8.952844 7.771391 9.058196 8.129128 48 H 2.673021 8.063393 6.671994 8.275832 6.063517 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077628 4.621777 2.399861 0.000000 40 H 4.995293 6.212453 5.991678 4.955479 0.000000 41 H 4.453620 6.224433 4.735081 2.503623 4.296627 42 H 6.210643 6.993531 4.582498 5.349878 4.205969 43 H 6.844192 5.659192 6.596708 8.270919 9.355827 44 H 7.145237 8.296226 3.771421 4.611076 6.599775 45 H 7.949081 6.662898 7.476447 9.249024 11.191679 46 H 5.522591 4.943015 4.327305 5.919798 9.460130 47 H 9.684781 8.462170 8.848578 10.690268 13.295988 48 H 7.829833 7.198086 6.429711 8.000176 11.895225 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429063 7.498150 0.000000 44 H 5.515665 4.167306 9.335119 0.000000 45 H 11.601647 9.297507 2.271390 10.386971 0.000000 46 H 8.400223 7.998617 4.771092 7.636570 4.294261 47 H 13.148878 11.253769 4.707461 11.654982 2.462722 48 H 10.447388 10.230003 6.321838 9.306599 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461011045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1446 733. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000287 -0.000003087 -0.000001856 2 9 0.000000247 -0.000002412 -0.000000593 3 9 -0.000000133 0.000001231 -0.000000310 4 8 -0.000000165 0.000001387 0.000000562 5 7 -0.000000059 -0.000001229 0.000002962 6 7 -0.000000118 -0.000000238 -0.000001191 7 7 -0.000000220 0.000000156 0.000003616 8 7 -0.000000110 -0.000001270 0.000004681 9 7 -0.000000288 0.000002724 0.000000120 10 6 0.000000011 -0.000000053 0.000000128 11 6 0.000000193 -0.000000446 -0.000001551 12 6 0.000000065 -0.000001401 0.000001260 13 6 -0.000000061 0.000000352 -0.000000070 14 6 0.000000086 0.000001060 -0.000002809 15 6 0.000000433 -0.000001051 -0.000001762 16 6 0.000000127 -0.000000865 -0.000000365 17 6 -0.000000179 0.000001902 0.000000226 18 6 0.000000012 -0.000001106 -0.000001571 19 6 0.000000071 -0.000000628 -0.000000456 20 6 -0.000000224 0.000002231 0.000000106 21 6 -0.000000011 -0.000001949 0.000003337 22 6 0.000000387 -0.000002795 -0.000001423 23 6 -0.000000024 0.000000956 -0.000000186 24 6 0.000000036 -0.000000265 -0.000001073 25 6 -0.000000499 0.000000291 0.000004912 26 6 0.000000414 -0.000001089 -0.000001200 27 6 -0.000000059 0.000001354 -0.000000639 28 6 0.000000167 -0.000000242 -0.000001161 29 6 -0.000000065 0.000002062 -0.000000113 30 6 -0.000000164 0.000001231 -0.000000356 31 6 -0.000000253 0.000002069 -0.000000106 32 1 0.000000282 -0.000001408 -0.000002147 33 1 0.000000006 -0.000001397 0.000001539 34 1 0.000000194 -0.000002546 0.000000780 35 1 -0.000000042 0.000001974 -0.000002383 36 1 0.000000050 0.000001480 -0.000002899 37 1 0.000000190 0.000000673 -0.000004048 38 1 -0.000000242 0.000001548 0.000001722 39 1 -0.000000295 0.000002874 0.000000449 40 1 0.000000198 -0.000001614 -0.000000700 41 1 -0.000000336 0.000003436 0.000000296 42 1 0.000000115 -0.000003115 0.000002930 43 1 0.000000519 -0.000003695 -0.000001549 44 1 -0.000000440 0.000001009 0.000005761 45 1 0.000000295 -0.000002373 -0.000001654 46 1 -0.000000166 0.000001908 -0.000000288 47 1 0.000000109 -0.000000955 -0.000001177 48 1 -0.000000339 0.000003318 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001582 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 0.000000046 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= 4.00D-11 DEPred=-6.77D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.07558601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 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1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12362 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03022 D60 -3.12619 -0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86225 -0.00000 0.00000 -0.00000 -0.00000 1.86225 D64 -1.28022 -0.00000 0.00000 0.00000 0.00000 -1.28022 D65 -2.25865 -0.00000 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0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12601 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95439 -0.00000 0.00000 -0.00004 -0.00004 -2.95443 D90 0.18738 -0.00000 0.00000 -0.00004 -0.00004 0.18735 D91 0.19608 -0.00000 0.00000 -0.00004 -0.00004 0.19604 D92 -2.94534 -0.00000 0.00000 -0.00004 -0.00004 -2.94538 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D102 0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02232 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D105 3.13464 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00438 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13362 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.807963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560141 2.611994 2 9 0 -3.552218 -0.911065 1.745647 3 9 0 -6.943067 -0.983033 -1.477836 4 8 0 -0.785009 0.298159 -1.230214 5 7 0 -2.192997 2.003635 0.779052 6 7 0 1.566534 -1.041455 0.239801 7 7 0 -1.985884 2.739955 -0.331991 8 7 0 -3.815955 3.469105 0.763827 9 7 0 8.688784 0.796545 -1.724878 10 6 0 -1.505403 -0.183537 -0.122285 11 6 0 -0.868994 -1.543426 0.285273 12 6 0 -1.379024 0.831663 1.039076 13 6 0 -2.976901 -0.398778 -0.489391 14 6 0 -0.780937 -2.493016 -0.912082 15 6 0 0.495680 -1.356663 0.897380 16 6 0 -3.934030 -0.757225 0.457695 17 6 0 -3.423575 -0.245627 -1.802508 18 6 0 2.664847 -0.936500 1.069389 19 6 0 -5.270649 -0.959336 0.161940 20 6 0 -4.756593 -0.439886 -2.153073 21 6 0 -3.293491 2.441116 1.410302 22 6 0 2.410084 -1.179606 2.391550 23 6 0 -5.655593 -0.793370 -1.159942 24 6 0 3.969124 -0.574432 0.483270 25 6 0 -2.982719 3.607701 -0.296035 26 6 0 5.153917 -0.667940 1.225193 27 6 0 4.027216 -0.127194 -0.842750 28 6 0 6.370065 -0.314206 0.662860 29 6 0 5.239233 0.227517 -1.415885 30 6 0 6.414221 0.135981 -0.662054 31 6 0 7.674203 0.501924 -1.251106 32 1 0 -1.523719 -1.975484 1.049571 33 1 0 -0.333132 1.138584 1.117570 34 1 0 -1.706405 0.406830 1.987951 35 1 0 -0.117198 -2.072635 -1.668223 36 1 0 -1.769023 -2.648641 -1.351154 37 1 0 -0.384573 -3.459300 -0.593106 38 1 0 -1.019292 1.235635 -1.346931 39 1 0 -2.698129 0.024388 -2.560898 40 1 0 -5.980151 -1.232986 0.932540 41 1 0 -5.100862 -0.321977 -3.173299 42 1 0 -3.660557 1.989006 2.321236 43 1 0 3.088543 -1.148524 3.231060 44 1 0 -3.105060 4.364434 -1.057402 45 1 0 5.132260 -1.031558 2.246839 46 1 0 3.108932 -0.060147 -1.414197 47 1 0 7.285529 -0.389642 1.238687 48 1 0 5.282118 0.575966 -2.441689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536138 4.239743 6.294796 0.000000 5 N 4.972921 3.358164 6.047884 2.988015 0.000000 6 N 2.561387 5.337247 8.681417 3.079815 4.868002 7 N 5.886499 4.483295 6.304544 2.865533 1.348880 8 N 7.040612 4.496601 5.884337 4.818479 2.186739 9 N 9.346856 12.837547 15.734762 9.499781 11.231202 10 C 3.803249 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349564 2.386460 3.818173 12 C 3.568434 2.873868 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954438 4.152842 6.369613 2.809249 5.007367 15 C 1.745486 4.159759 7.817686 2.984168 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279759 17 C 6.216639 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253788 9.939946 4.325975 5.685713 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815124 3.378833 5.778023 4.225763 1.341996 22 C 1.715946 6.003195 10.123844 5.050701 5.824219 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982024 7.633971 11.094540 5.128277 6.686229 25 C 7.007655 4.991196 6.177043 4.081138 2.086264 26 C 4.701166 8.725066 12.399301 6.498708 7.830294 27 C 4.971845 8.047489 11.021928 4.846500 6.772128 28 C 6.076209 9.999019 13.500718 7.426560 8.871974 29 C 6.289653 9.411762 12.242455 6.027516 7.950496 30 C 6.757456 10.306466 13.428881 7.223436 8.924636 31 C 8.191470 11.705110 14.694254 8.461691 10.185201 32 H 2.791069 2.394227 6.061525 3.303417 4.044071 33 H 3.269975 3.867564 7.411385 2.534285 2.078943 34 H 3.209276 2.280917 6.431643 3.349234 2.061067 35 H 4.397438 4.980273 6.914909 2.501696 5.187878 36 H 4.821219 3.973555 5.437006 3.109106 5.134317 37 H 3.894872 4.690123 7.066009 3.832069 5.915816 38 H 5.159939 4.537409 6.326985 0.973331 2.547000 39 H 6.416318 4.488973 4.495267 2.346422 3.915079 40 H 6.945649 2.580627 2.607604 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669814 2.958623 5.834453 4.872427 2.128915 43 H 2.452484 6.809005 11.083063 6.082784 6.621414 44 H 7.964781 5.990653 6.595641 4.684773 3.126946 45 H 4.427668 8.699763 12.636815 6.990860 8.063882 46 H 4.900808 7.421563 10.094476 3.914717 6.097540 47 H 6.778661 10.862120 14.497743 8.467710 9.786802 48 H 7.115450 9.888910 12.361822 6.193131 8.263701 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613452 10.939174 13.027077 0.000000 10 C 3.209973 2.970125 4.411988 10.365825 0.000000 11 C 2.487135 4.469431 5.834301 10.043271 1.555770 12 C 3.581023 2.426866 3.601457 10.440376 1.547696 13 C 4.646241 3.295230 4.151517 11.791668 1.531797 14 C 2.990733 5.401147 6.896876 10.057707 2.546041 15 C 1.295568 4.944875 6.472717 8.867892 2.533826 16 C 5.512211 4.080337 4.239048 12.904002 2.561977 17 C 5.450280 3.625339 4.532028 12.157360 2.550762 18 C 1.380407 6.091755 7.842417 6.862886 4.402048 19 C 6.838119 4.971761 4.699947 14.195386 3.854831 20 C 6.787463 4.593970 4.967225 13.508896 3.841881 21 C 6.092472 2.198801 1.321991 12.494354 3.526313 22 C 2.315316 6.488849 7.938738 7.763520 4.758420 23 C 7.360702 5.161071 5.025321 14.443273 4.321192 24 C 2.459639 6.863813 8.777036 5.388014 5.521770 25 C 6.526674 1.322102 1.355286 12.090003 4.072608 26 C 3.738961 8.063208 9.888711 4.831451 6.811526 27 C 2.839497 6.681226 8.776661 4.833391 5.579616 28 C 4.876656 8.952067 10.866399 3.508777 7.915587 29 C 4.223778 7.725897 9.861818 3.509797 6.879860 30 C 5.069494 8.800647 10.853541 2.596070 7.944425 31 C 6.473673 9.958455 12.036937 1.157859 9.274118 32 H 3.328333 4.935350 5.914351 10.939695 2.141182 33 H 3.021884 2.719780 4.205534 9.465278 2.158579 34 H 3.983176 3.302077 3.914870 11.045223 2.200462 35 H 2.745695 5.332779 7.092712 9.261789 2.808154 36 H 4.029903 5.488415 6.788954 11.017019 2.767012 37 H 3.216602 6.408054 7.849742 10.085581 3.494075 38 H 3.793330 2.056060 4.155119 9.725348 1.936520 39 H 5.212224 3.584638 4.916240 11.443642 2.722620 40 H 7.580833 5.773862 5.178984 15.045217 4.715652 41 H 7.524697 5.210715 5.614646 13.910548 4.717539 42 H 6.390505 3.226154 2.154150 13.049875 3.916048 43 H 3.357917 7.318839 8.664977 7.727052 5.768922 44 H 7.261554 2.101835 2.150317 12.339778 4.910946 45 H 4.091785 8.458289 10.125505 5.636077 7.098624 46 H 2.465292 5.913450 8.071770 5.653778 4.793365 47 H 5.842049 9.910625 11.762583 3.486958 8.898045 48 H 4.859218 7.871310 10.070776 3.488245 7.212969 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063781 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168957 3.064413 1.393396 3.851137 4.491657 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413639 5.877776 4.268770 2.216170 19 C 4.441952 4.372847 2.449436 4.864484 5.826602 20 C 4.719826 4.818155 2.436562 4.643408 6.142647 21 C 4.797963 2.528503 3.431336 6.004336 5.389251 22 C 3.914220 4.497970 6.158662 4.777201 2.434920 23 C 5.055962 5.075967 2.789396 5.168413 6.510609 24 C 4.938171 5.557762 7.015995 5.309525 3.584436 25 C 5.598201 3.472858 4.011147 6.515068 6.178058 26 C 6.158359 6.705428 8.313990 6.566684 4.720272 27 C 5.220251 5.804146 7.018281 5.359128 4.124487 28 C 7.352382 7.842381 9.418099 7.639665 5.970771 29 C 6.583359 7.084713 8.291893 6.625524 5.510183 30 C 7.534126 8.007028 9.407919 7.664492 6.299917 31 C 8.917967 9.344227 10.716225 8.976302 7.720203 32 H 1.095213 2.810894 2.639345 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638498 34 H 2.721005 1.089966 2.898342 4.204259 3.024637 35 H 2.159029 4.166128 3.517007 1.090422 2.733232 36 H 2.170126 4.240025 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761482 3.748610 39 H 3.728869 3.918104 2.132587 3.568128 4.905854 40 H 5.161323 5.044254 3.425975 5.658810 6.477107 41 H 5.600211 5.738210 3.423518 5.337440 6.997305 42 H 4.941260 2.861603 3.750803 6.231780 5.522244 43 H 4.949313 5.355847 7.154962 5.826333 3.494613 44 H 6.457986 4.455883 4.798672 7.242050 7.036864 45 H 6.334414 6.879470 8.581716 6.861526 4.839898 46 H 4.572987 5.191881 6.165005 4.615415 3.722019 47 H 8.290745 8.752480 10.406911 8.609173 6.866853 48 H 7.054383 7.520101 8.542423 6.965557 6.147717 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767125 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398108 4.190186 6.857572 4.126820 4.810248 22 C 6.645749 7.245276 1.368252 8.000833 8.518335 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744992 1.475048 9.253367 9.116279 25 C 4.530528 4.160763 7.376255 5.128567 4.793556 26 C 9.120735 9.105970 2.508360 10.482700 10.472960 27 C 8.091325 7.513285 2.483405 9.388938 8.886507 28 C 10.315655 10.099412 3.779042 11.669333 11.478143 29 C 9.414286 8.684330 3.762843 10.693726 10.045168 30 C 10.446912 9.911029 4.266839 11.764985 11.284584 31 C 11.800700 11.136586 5.705034 13.103479 12.499009 32 H 2.764792 3.838778 4.315549 3.982453 4.802756 33 H 4.122620 4.471435 3.646392 5.449180 5.723258 34 H 2.942621 4.212120 4.664347 4.231378 5.212356 35 H 4.562679 3.779963 4.065107 5.580949 4.942158 36 H 3.396564 2.952243 5.333822 4.171881 3.800953 37 H 4.583016 4.585399 4.292712 5.540185 5.537591 38 H 3.965333 2.860466 4.912194 5.016835 4.174285 39 H 3.354143 1.083668 6.547045 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330069 4.696276 7.080709 3.993455 5.207712 43 H 7.560502 8.280079 2.212983 8.906816 9.541342 44 H 5.405008 4.680737 8.118803 5.875296 5.197072 45 H 9.245210 9.498274 2.735608 10.610021 10.839682 46 H 7.320738 6.546666 2.670844 8.573804 7.909274 47 H 11.252714 11.133486 4.656009 12.615131 12.510765 48 H 9.753011 8.767706 4.633070 10.977109 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826656 0.000000 23 C 4.758947 8.821418 0.000000 24 C 7.918238 2.537395 9.766435 0.000000 25 C 2.090236 7.695696 5.221112 8.150194 0.000000 26 C 9.003287 3.025031 11.070235 1.401045 9.316656 27 C 8.078688 3.766084 9.710879 1.400617 7.961628 28 C 10.076446 4.406670 12.172454 2.421670 10.187021 29 C 9.257145 4.947792 10.945544 2.421382 8.959921 30 C 10.190583 5.204650 12.115774 2.791945 10.024434 31 C 11.451369 6.618719 13.392892 4.230155 11.141274 32 H 4.771643 4.231918 4.832362 5.696926 5.925478 33 H 3.247461 3.810809 6.103121 4.673989 3.887817 34 H 2.644019 4.430029 5.190933 5.953030 4.134143 35 H 6.319818 4.864814 5.706898 4.855055 6.508481 36 H 5.987927 5.799209 4.310918 6.371325 6.459733 37 H 6.876799 4.681377 5.933981 5.332516 7.535325 38 H 3.771936 5.618740 5.064298 5.613401 3.253632 39 H 4.686733 7.215967 3.373129 7.353761 4.248615 40 H 4.576618 8.516314 2.162656 9.981163 5.824625 41 H 5.648953 9.387086 2.140922 9.782580 5.311078 42 H 1.081176 6.848192 4.882662 8.255990 3.151150 43 H 7.545265 1.079838 9.791166 2.941999 8.480701 44 H 3.134362 8.546840 5.754883 8.764140 1.080414 45 H 9.151641 2.730037 11.315505 2.161487 9.687198 46 H 7.431361 4.028063 8.798815 2.145880 7.198028 47 H 10.952547 5.071795 13.167727 3.406368 11.125243 48 H 9.584242 5.889891 11.097363 3.406282 9.061058 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806712 6.148978 8.075965 7.527895 8.390401 33 H 5.777787 4.945471 6.873879 6.188675 7.049756 34 H 6.985767 6.416577 8.216150 7.736934 8.546371 35 H 6.174923 4.652130 7.114112 5.834871 6.967768 36 H 7.647734 6.341337 8.703481 7.575759 8.671474 37 H 6.463187 5.534360 7.556071 6.774717 7.691190 38 H 6.953267 5.251546 7.813056 6.339573 7.545555 39 H 8.744622 6.943001 9.630129 8.022096 9.308758 40 H 11.152237 10.223592 12.387280 11.555204 12.571287 41 H 11.163642 9.422908 12.095384 10.502761 11.794626 42 H 9.271226 8.578518 10.424412 9.811992 10.669343 43 H 2.918944 4.303505 4.249721 5.302175 5.278866 44 H 9.937088 8.431498 10.706398 9.320398 10.423667 45 H 1.084642 3.403610 2.134419 3.874566 3.386477 46 H 3.393782 1.083648 3.874751 2.149636 3.395456 47 H 2.149744 3.875289 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374568 3.334597 0.000000 34 H 9.924532 2.566973 1.782948 0.000000 35 H 8.216342 3.061723 4.256665 4.694777 0.000000 36 H 9.955430 2.505353 4.743359 4.526527 1.777876 37 H 9.003785 2.489529 4.906078 4.832811 1.774882 38 H 8.724927 4.038435 2.560078 3.504351 3.444075 39 H 10.465603 4.291179 4.512845 4.671382 3.443193 40 H 13.936270 4.519379 6.127594 4.697637 6.468632 41 H 12.945111 5.776043 6.578453 6.220289 5.492446 42 H 11.977054 4.679786 3.639201 2.536350 6.705827 43 H 6.621335 5.168724 4.626615 5.191914 5.927371 44 H 11.452031 6.865460 4.777049 5.185850 7.122940 45 H 4.587882 6.828360 5.987928 6.993091 6.630864 46 H 4.602632 5.585707 4.437861 5.914402 3.810846 47 H 2.673018 8.952849 7.771367 9.058181 8.129142 48 H 2.673021 8.063387 6.672024 8.275855 6.063493 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797243 0.000000 39 H 3.077629 4.621777 2.399861 0.000000 40 H 4.995292 6.212452 5.991678 4.955479 0.000000 41 H 4.453620 6.224433 4.735081 2.503623 4.296627 42 H 6.210646 6.993533 4.582499 5.349881 4.205976 43 H 6.844193 5.659193 6.596705 8.270917 9.355829 44 H 7.145244 8.296231 3.771424 4.611084 6.599783 45 H 7.949102 6.662933 7.476425 9.249019 11.191677 46 H 5.522564 4.942976 4.327332 5.919799 9.460135 47 H 9.684795 8.462195 8.848558 10.690261 13.295985 48 H 7.829811 7.198057 6.429729 8.000174 11.895228 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429062 7.498148 0.000000 44 H 5.515677 4.167306 9.335113 0.000000 45 H 11.601646 9.297472 2.271377 10.386924 0.000000 46 H 8.400220 7.998654 4.771100 7.636617 4.294262 47 H 13.148873 11.253740 4.707457 11.654939 2.462721 48 H 10.447383 10.230033 6.321845 9.306637 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893471 0.0618526 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4458711911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3359 2942. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003031 -0.000001795 2 9 0.000000248 -0.000002415 -0.000000612 3 9 -0.000000109 0.000001226 -0.000000294 4 8 -0.000000166 0.000001466 0.000000566 5 7 0.000000015 -0.000000934 0.000002639 6 7 0.000000497 -0.000000117 -0.000001660 7 7 -0.000000156 0.000000411 0.000003731 8 7 -0.000000260 -0.000001011 0.000004947 9 7 -0.000000067 0.000002780 0.000000012 10 6 -0.000000094 0.000000035 0.000000094 11 6 0.000000068 -0.000000530 -0.000001797 12 6 -0.000000038 -0.000001408 0.000001317 13 6 0.000000065 0.000000390 -0.000000028 14 6 0.000000056 0.000001061 -0.000002805 15 6 -0.000000120 -0.000001197 -0.000001307 16 6 0.000000052 -0.000000899 -0.000000300 17 6 -0.000000194 0.000001900 0.000000182 18 6 0.000000299 -0.000001179 -0.000001010 19 6 0.000000082 -0.000000627 -0.000000436 20 6 -0.000000226 0.000002236 0.000000146 21 6 -0.000000161 -0.000002230 0.000003501 22 6 0.000000320 -0.000002706 -0.000001715 23 6 -0.000000012 0.000000964 -0.000000236 24 6 0.000000129 -0.000000273 -0.000000958 25 6 -0.000000230 -0.000000294 0.000004569 26 6 0.000000000 -0.000001267 -0.000001252 27 6 -0.000000150 0.000001335 -0.000000292 28 6 0.000000187 -0.000000385 -0.000001056 29 6 -0.000000106 0.000002241 -0.000000261 30 6 0.000000116 0.000001307 -0.000000498 31 6 -0.000000611 0.000001979 0.000000075 32 1 0.000000259 -0.000001416 -0.000002126 33 1 0.000000033 -0.000001383 0.000001505 34 1 0.000000222 -0.000002583 0.000000835 35 1 -0.000000017 0.000002002 -0.000002411 36 1 0.000000054 0.000001496 -0.000002875 37 1 0.000000206 0.000000665 -0.000004007 38 1 -0.000000234 0.000001519 0.000001743 39 1 -0.000000319 0.000002847 0.000000433 40 1 0.000000189 -0.000001609 -0.000000710 41 1 -0.000000325 0.000003428 0.000000307 42 1 0.000000109 -0.000003107 0.000002965 43 1 0.000000331 -0.000003697 -0.000001755 44 1 -0.000000468 0.000001034 0.000005748 45 1 0.000000339 -0.000002411 -0.000001866 46 1 -0.000000193 0.000002021 -0.000000308 47 1 0.000000168 -0.000001051 -0.000001204 48 1 -0.000000350 0.000003419 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005748 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000144 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.59D-11 DEPred=-6.81D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.83186138D-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: 0.11307 0.88693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26438 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 -0.00000 -0.00000 -0.00000 2.10503 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-0.00000 0.00000 -0.00441 D25 3.13183 0.00000 -0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 -0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 -0.00000 -0.00000 -0.91947 D31 1.23167 -0.00000 0.00000 -0.00000 -0.00000 1.23167 D32 -3.00160 0.00000 0.00000 -0.00000 -0.00000 -3.00160 D33 -2.98548 0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83434 -0.00000 0.00000 -0.00000 -0.00000 -0.83434 D35 1.21558 0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95760 -0.00000 0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 0.00000 0.00000 -0.00000 -0.00000 -0.90769 D39 1.29184 -0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 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-0.00344 D79 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12601 0.00000 0.00000 -0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D89 -2.95443 0.00000 0.00003 -0.00000 0.00003 -2.95439 D90 0.18735 0.00000 0.00003 0.00000 0.00003 0.18738 D91 0.19604 0.00000 0.00003 -0.00000 0.00003 0.19607 D92 -2.94538 0.00000 0.00003 0.00000 0.00003 -2.94534 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02232 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13464 D106 -0.00438 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.376371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560131 2.611999 2 9 0 -3.552218 -0.911059 1.745650 3 9 0 -6.943066 -0.983038 -1.477834 4 8 0 -0.785008 0.298156 -1.230214 5 7 0 -2.192999 2.003638 0.779046 6 7 0 1.566535 -1.041454 0.239803 7 7 0 -1.985886 2.739954 -0.331999 8 7 0 -3.815961 3.469102 0.763814 9 7 0 8.688785 0.796543 -1.724878 10 6 0 -1.505403 -0.183536 -0.122284 11 6 0 -0.868993 -1.543424 0.285278 12 6 0 -1.379025 0.831667 1.039074 13 6 0 -2.976900 -0.398779 -0.489389 14 6 0 -0.780937 -2.493018 -0.912074 15 6 0 0.495681 -1.356659 0.897384 16 6 0 -3.934030 -0.757224 0.457697 17 6 0 -3.423574 -0.245632 -1.802507 18 6 0 2.664848 -0.936497 1.069391 19 6 0 -5.270648 -0.959336 0.161942 20 6 0 -4.756591 -0.439892 -2.153072 21 6 0 -3.293495 2.441117 1.410293 22 6 0 2.410086 -1.179599 2.391553 23 6 0 -5.655592 -0.793374 -1.159940 24 6 0 3.969125 -0.574432 0.483271 25 6 0 -2.982724 3.607696 -0.296048 26 6 0 5.153922 -0.667974 1.225182 27 6 0 4.027212 -0.127160 -0.842738 28 6 0 6.370070 -0.314241 0.662849 29 6 0 5.239229 0.227551 -1.415873 30 6 0 6.414222 0.135981 -0.662053 31 6 0 7.674204 0.501924 -1.251105 32 1 0 -1.523718 -1.975480 1.049578 33 1 0 -0.333133 1.138590 1.117567 34 1 0 -1.706405 0.406837 1.987951 35 1 0 -0.117198 -2.072638 -1.668217 36 1 0 -1.769023 -2.648645 -1.351145 37 1 0 -0.384572 -3.459301 -0.593096 38 1 0 -1.019292 1.235632 -1.346934 39 1 0 -2.698127 0.024381 -2.560898 40 1 0 -5.980151 -1.232984 0.932543 41 1 0 -5.100860 -0.321986 -3.173299 42 1 0 -3.660561 1.989009 2.321228 43 1 0 3.088545 -1.148513 3.231062 44 1 0 -3.105066 4.364426 -1.057419 45 1 0 5.132269 -1.031621 2.246818 46 1 0 3.108924 -0.060088 -1.414177 47 1 0 7.285538 -0.389703 1.238666 48 1 0 5.282111 0.576027 -2.441669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536137 4.239743 6.294796 0.000000 5 N 4.972921 3.358163 6.047882 2.988015 0.000000 6 N 2.561387 5.337248 8.681417 3.079815 4.868004 7 N 5.886499 4.483294 6.304542 2.865532 1.348880 8 N 7.040613 4.496597 5.884329 4.818477 2.186739 9 N 9.346855 12.837548 15.734762 9.499781 11.231204 10 C 3.803249 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349564 2.386460 3.818173 12 C 3.568433 2.873868 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954438 4.152841 6.369612 2.809250 5.007366 15 C 1.745486 4.159760 7.817686 2.984167 4.305183 16 C 5.219138 1.352134 3.584909 3.725481 3.279758 17 C 6.216639 3.612307 3.610541 2.754134 3.638399 18 C 2.535675 6.253790 9.939946 4.325975 5.685716 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597844 21 C 5.815124 3.378829 5.778017 4.225762 1.341996 22 C 1.715946 6.003197 10.123845 5.050701 5.824222 23 C 7.474332 3.588939 1.339634 4.991889 4.855151 24 C 3.982024 7.633972 11.094540 5.128277 6.686232 25 C 7.007655 4.991193 6.177036 4.081137 2.086264 26 C 4.701166 8.725071 12.399302 6.498713 7.830313 27 C 4.971844 8.047485 11.021927 4.846493 6.772112 28 C 6.076209 9.999023 13.500719 7.426565 8.871991 29 C 6.289652 9.411759 12.242454 6.027511 7.950482 30 C 6.757455 10.306467 13.428881 7.223436 8.924638 31 C 8.191468 11.705111 14.694254 8.461691 10.185202 32 H 2.791069 2.394227 6.061525 3.303417 4.044070 33 H 3.269976 3.867565 7.411385 2.534284 2.078943 34 H 3.209276 2.280919 6.431644 3.349234 2.061067 35 H 4.397439 4.980273 6.914908 2.501696 5.187878 36 H 4.821219 3.973553 5.437005 3.109107 5.134316 37 H 3.894872 4.690122 7.066009 3.832069 5.915816 38 H 5.159939 4.537408 6.326985 0.973331 2.547000 39 H 6.416318 4.488973 4.495267 2.346423 3.915079 40 H 6.945650 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430029 42 H 5.669814 2.958619 5.834448 4.872426 2.128915 43 H 2.452484 6.809006 11.083064 6.082783 6.621415 44 H 7.964780 5.990650 6.595633 4.684771 3.126946 45 H 4.427668 8.699771 12.636815 6.990867 8.063913 46 H 4.900806 7.421555 10.094474 3.914702 6.097506 47 H 6.778661 10.862127 14.497745 8.467717 9.786828 48 H 7.115449 9.888905 12.361821 6.193122 8.263676 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042086 2.254249 0.000000 9 N 7.613452 10.939176 13.027081 0.000000 10 C 3.209973 2.970125 4.411986 10.365825 0.000000 11 C 2.487135 4.469431 5.834299 10.043272 1.555770 12 C 3.581025 2.426866 3.601457 10.440377 1.547696 13 C 4.646241 3.295228 4.151512 11.791668 1.531796 14 C 2.990732 5.401147 6.896873 10.057709 2.546041 15 C 1.295568 4.944876 6.472718 8.867892 2.533826 16 C 5.512211 4.080335 4.239042 12.904003 2.561977 17 C 5.450280 3.625337 4.532022 12.157360 2.550762 18 C 1.380407 6.091758 7.842421 6.862885 4.402048 19 C 6.838120 4.971759 4.699940 14.195386 3.854831 20 C 6.787463 4.593968 4.967218 13.508896 3.841881 21 C 6.092474 2.198801 1.321991 12.494357 3.526311 22 C 2.315316 6.488852 7.938742 7.763518 4.758420 23 C 7.360702 5.161069 5.025313 14.443273 4.321192 24 C 2.459639 6.863816 8.777041 5.388013 5.521770 25 C 6.526675 1.322102 1.355286 12.090007 4.072605 26 C 3.738958 8.063228 9.888735 4.831451 6.811531 27 C 2.839500 6.681208 8.776644 4.833391 5.579611 28 C 4.876655 8.952085 10.866422 3.508777 7.915592 29 C 4.223781 7.725881 9.861803 3.509797 6.879857 30 C 5.069494 8.800649 10.853545 2.596070 7.944426 31 C 6.473673 9.958457 12.036941 1.157859 9.274118 32 H 3.328333 4.935350 5.914349 10.939696 2.141181 33 H 3.021887 2.719780 4.205535 9.465279 2.158579 34 H 3.983177 3.302077 3.914870 11.045223 2.200462 35 H 2.745694 5.332778 7.092709 9.261791 2.808154 36 H 4.029903 5.488414 6.788950 11.017021 2.767012 37 H 3.216601 6.408053 7.849739 10.085582 3.494075 38 H 3.793330 2.056060 4.155118 9.725349 1.936520 39 H 5.212223 3.584637 4.916235 11.443642 2.722620 40 H 7.580834 5.773860 5.178977 15.045217 4.715652 41 H 7.524696 5.210713 5.614639 13.910548 4.717539 42 H 6.390506 3.226154 2.154151 13.049878 3.916046 43 H 3.357917 7.318840 8.664981 7.727048 5.768922 44 H 7.261555 2.101835 2.150317 12.339783 4.910943 45 H 4.091780 8.458321 10.125544 5.636077 7.098632 46 H 2.465298 5.913412 8.071733 5.653778 4.793354 47 H 5.842047 9.910653 11.762617 3.486958 8.898052 48 H 4.859222 7.871281 10.070746 3.488245 7.212962 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851136 4.491657 17 C 3.545278 3.662696 1.395439 3.581501 4.887162 18 C 3.670317 4.413641 5.877776 4.268769 2.216170 19 C 4.441952 4.372847 2.449436 4.864484 5.826602 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797962 2.528503 3.431331 6.004334 5.389251 22 C 3.914220 4.497972 6.158662 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168413 6.510609 24 C 4.938171 5.557764 7.015995 5.309524 3.584436 25 C 5.598200 3.472857 4.011142 6.515065 6.178058 26 C 6.158356 6.705442 8.313994 6.566674 4.720270 27 C 5.220254 5.804133 7.018277 5.359140 4.124489 28 C 7.352380 7.842393 9.418103 7.639657 5.970770 29 C 6.583362 7.084702 8.291890 6.625535 5.510185 30 C 7.534127 8.007029 9.407920 7.664493 6.299917 31 C 8.917967 9.344228 10.716225 8.976303 7.720203 32 H 1.095212 2.810894 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184321 2.638499 34 H 2.721006 1.089966 2.898343 4.204259 3.024638 35 H 2.159029 4.166128 3.517006 1.090422 2.733232 36 H 2.170126 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761482 3.748610 39 H 3.728869 3.918105 2.132587 3.568128 4.905854 40 H 5.161323 5.044254 3.425975 5.658809 6.477108 41 H 5.600211 5.738210 3.423518 5.337439 6.997305 42 H 4.941258 2.861602 3.750800 6.231777 5.522244 43 H 4.949314 5.355848 7.154962 5.826333 3.494613 44 H 6.457984 4.455882 4.798668 7.242047 7.036864 45 H 6.334408 6.879494 8.581721 6.861507 4.839893 46 H 4.572993 5.191855 6.164998 4.615439 3.722023 47 H 8.290742 8.752499 10.406916 8.609160 6.866851 48 H 7.054388 7.520083 8.542418 6.965575 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767125 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398103 4.190182 6.857576 4.126814 4.810243 22 C 6.645750 7.245276 1.368252 8.000834 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744991 1.475048 9.253368 9.116278 25 C 4.530523 4.160758 7.376258 5.128561 4.793550 26 C 9.120739 9.105972 2.508360 10.482702 10.472961 27 C 8.091322 7.513282 2.483405 9.388935 8.886505 28 C 10.315658 10.099414 3.779042 11.669335 11.478145 29 C 9.414283 8.684328 3.762843 10.693724 10.045167 30 C 10.446912 9.911029 4.266839 11.764986 11.284584 31 C 11.800701 11.136587 5.705033 13.103480 12.499009 32 H 2.764792 3.838778 4.315549 3.982453 4.802756 33 H 4.122620 4.471435 3.646395 5.449180 5.723257 34 H 2.942623 4.212120 4.664349 4.231379 5.212357 35 H 4.562678 3.779961 4.065107 5.580947 4.942157 36 H 3.396563 2.952243 5.333821 4.171880 3.800953 37 H 4.583016 4.585398 4.292710 5.540185 5.537590 38 H 3.965333 2.860466 4.912194 5.016834 4.174284 39 H 3.354143 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330064 4.696273 7.080712 3.993449 5.207707 43 H 7.560504 8.280079 2.212983 8.906817 9.541342 44 H 5.405003 4.680731 8.118807 5.875290 5.197064 45 H 9.245216 9.498277 2.735608 10.610024 10.839683 46 H 7.320732 6.546661 2.670844 8.573800 7.909270 47 H 11.252719 11.133489 4.656009 12.615135 12.510767 48 H 9.753006 8.767702 4.633070 10.977106 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758942 8.821418 0.000000 24 C 7.918242 2.537394 9.766435 0.000000 25 C 2.090236 7.695699 5.221106 8.150199 0.000000 26 C 9.003309 3.025032 11.070236 1.401045 9.316679 27 C 8.078672 3.766081 9.710877 1.400617 7.961609 28 C 10.076466 4.406670 12.172456 2.421670 10.187043 29 C 9.257131 4.947789 10.945543 2.421382 8.959905 30 C 10.190586 5.204649 12.115774 2.791944 10.024438 31 C 11.451372 6.618717 13.392892 4.230155 11.141278 32 H 4.771641 4.231918 4.832362 5.696926 5.925476 33 H 3.247462 3.810812 6.103121 4.673992 3.887818 34 H 2.644019 4.430030 5.190935 5.953032 4.134143 35 H 6.319816 4.864814 5.706896 4.855055 6.508478 36 H 5.987923 5.799209 4.310917 6.371325 6.459729 37 H 6.876796 4.681376 5.933981 5.332515 7.535322 38 H 3.771935 5.618741 5.064297 5.613402 3.253631 39 H 4.686730 7.215967 3.373129 7.353761 4.248611 40 H 4.576613 8.516315 2.162656 9.981164 5.824619 41 H 5.648948 9.387086 2.140922 9.782579 5.311071 42 H 1.081176 6.848195 4.882657 8.255993 3.151150 43 H 7.545268 1.079838 9.791167 2.941997 8.480704 44 H 3.134362 8.546843 5.754875 8.764144 1.080414 45 H 9.151676 2.730041 11.315507 2.161486 9.687236 46 H 7.431327 4.028059 8.798812 2.145880 7.197988 47 H 10.952577 5.071797 13.167730 3.406368 11.125276 48 H 9.584216 5.889888 11.097361 3.406282 9.061027 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806709 6.148981 8.075963 7.527898 8.390402 33 H 5.777805 4.945455 6.873894 6.188662 7.049757 34 H 6.985780 6.416566 8.216161 7.736924 8.546371 35 H 6.174913 4.652143 7.114105 5.834883 6.967770 36 H 7.647724 6.341348 8.703473 7.575770 8.671475 37 H 6.463170 5.534376 7.556057 6.774731 7.691190 38 H 6.953277 5.251535 7.813066 6.339563 7.545556 39 H 8.744624 6.942998 9.630131 8.022094 9.308758 40 H 11.152240 10.223590 12.387283 11.555203 12.571288 41 H 11.163642 9.422906 12.095385 10.502760 11.794626 42 H 9.271246 8.578503 10.424431 9.811979 10.669346 43 H 2.918948 4.303499 4.249722 5.302170 5.278863 44 H 9.937113 8.431479 10.706422 9.320380 10.423671 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395456 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374568 3.334598 0.000000 34 H 9.924532 2.566974 1.782948 0.000000 35 H 8.216343 3.061723 4.256666 4.694778 0.000000 36 H 9.955431 2.505353 4.743360 4.526527 1.777876 37 H 9.003785 2.489529 4.906079 4.832811 1.774882 38 H 8.724928 4.038435 2.560077 3.504351 3.444075 39 H 10.465604 4.291179 4.512845 4.671383 3.443191 40 H 13.936270 4.519380 6.127594 4.697639 6.468631 41 H 12.945111 5.776043 6.578452 6.220290 5.492444 42 H 11.977057 4.679783 3.639202 2.536350 6.705824 43 H 6.621332 5.168725 4.626616 5.191915 5.927372 44 H 11.452035 6.865458 4.777049 5.185850 7.122937 45 H 4.587882 6.828353 5.987958 6.993113 6.630846 46 H 4.602632 5.585713 4.437828 5.914379 3.810875 47 H 2.673018 8.952845 7.771390 9.058197 8.129130 48 H 2.673021 8.063392 6.672001 8.275838 6.063513 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797243 0.000000 39 H 3.077629 4.621777 2.399860 0.000000 40 H 4.995290 6.212452 5.991678 4.955479 0.000000 41 H 4.453620 6.224433 4.735080 2.503623 4.296627 42 H 6.210642 6.993531 4.582498 5.349879 4.205970 43 H 6.844193 5.659193 6.596705 8.270916 9.355831 44 H 7.145240 8.296228 3.771423 4.611079 6.599778 45 H 7.949083 6.662902 7.476442 9.249020 11.191681 46 H 5.522587 4.943009 4.327306 5.919794 9.460131 47 H 9.684782 8.462173 8.848573 10.690264 13.295990 48 H 7.829829 7.198082 6.429712 8.000171 11.895224 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429062 7.498151 0.000000 44 H 5.515669 4.167306 9.335116 0.000000 45 H 11.601645 9.297505 2.271389 10.386963 0.000000 46 H 8.400218 7.998624 4.771093 7.636575 4.294261 47 H 13.148874 11.253768 4.707461 11.654974 2.462722 48 H 10.447382 10.230009 6.321839 9.306603 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460711554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000445 -0.000003172 -0.000001853 2 9 0.000000266 -0.000002406 -0.000000586 3 9 -0.000000098 0.000001234 -0.000000298 4 8 -0.000000192 0.000001434 0.000000560 5 7 -0.000000107 -0.000001109 0.000002796 6 7 0.000000117 -0.000000234 -0.000001364 7 7 -0.000000179 0.000000299 0.000003646 8 7 -0.000000159 -0.000001253 0.000004811 9 7 -0.000000243 0.000002745 0.000000096 10 6 -0.000000022 0.000000017 0.000000055 11 6 0.000000149 -0.000000446 -0.000001674 12 6 0.000000018 -0.000001409 0.000001265 13 6 -0.000000022 0.000000346 -0.000000014 14 6 0.000000074 0.000001035 -0.000002812 15 6 0.000000180 -0.000001034 -0.000001567 16 6 0.000000117 -0.000000880 -0.000000358 17 6 -0.000000188 0.000001904 0.000000193 18 6 0.000000221 -0.000001155 -0.000001273 19 6 0.000000070 -0.000000624 -0.000000468 20 6 -0.000000209 0.000002228 0.000000112 21 6 -0.000000077 -0.000001989 0.000003467 22 6 0.000000340 -0.000002678 -0.000001556 23 6 -0.000000068 0.000000951 -0.000000190 24 6 0.000000142 -0.000000303 -0.000000983 25 6 -0.000000325 0.000000021 0.000004762 26 6 0.000000161 -0.000001150 -0.000001250 27 6 -0.000000109 0.000001334 -0.000000483 28 6 0.000000083 -0.000000334 -0.000001029 29 6 -0.000000110 0.000002119 -0.000000188 30 6 -0.000000018 0.000001303 -0.000000490 31 6 -0.000000302 0.000002040 -0.000000076 32 1 0.000000255 -0.000001422 -0.000002112 33 1 0.000000031 -0.000001386 0.000001526 34 1 0.000000188 -0.000002567 0.000000817 35 1 -0.000000031 0.000001992 -0.000002387 36 1 0.000000046 0.000001482 -0.000002889 37 1 0.000000197 0.000000668 -0.000004034 38 1 -0.000000234 0.000001528 0.000001743 39 1 -0.000000302 0.000002872 0.000000447 40 1 0.000000197 -0.000001613 -0.000000704 41 1 -0.000000335 0.000003435 0.000000300 42 1 0.000000107 -0.000003114 0.000002936 43 1 0.000000425 -0.000003689 -0.000001660 44 1 -0.000000461 0.000001029 0.000005751 45 1 0.000000317 -0.000002358 -0.000001742 46 1 -0.000000183 0.000001933 -0.000000310 47 1 0.000000165 -0.000000975 -0.000001161 48 1 -0.000000337 0.000003347 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005751 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000024 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.86D-11 DEPred=-7.38D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.91072661D-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= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.204347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560118 2.612004 2 9 0 -3.552217 -0.911054 1.745653 3 9 0 -6.943065 -0.983045 -1.477831 4 8 0 -0.785008 0.298155 -1.230214 5 7 0 -2.193002 2.003641 0.779040 6 7 0 1.566536 -1.041453 0.239805 7 7 0 -1.985890 2.739954 -0.332008 8 7 0 -3.815971 3.469097 0.763798 9 7 0 8.688788 0.796539 -1.724877 10 6 0 -1.505402 -0.183535 -0.122283 11 6 0 -0.868992 -1.543421 0.285283 12 6 0 -1.379025 0.831673 1.039072 13 6 0 -2.976899 -0.398780 -0.489388 14 6 0 -0.780936 -2.493018 -0.912066 15 6 0 0.495682 -1.356654 0.897388 16 6 0 -3.934029 -0.757222 0.457700 17 6 0 -3.423574 -0.245637 -1.802506 18 6 0 2.664849 -0.936494 1.069392 19 6 0 -5.270647 -0.959337 0.161945 20 6 0 -4.756591 -0.439899 -2.153071 21 6 0 -3.293502 2.441117 1.410282 22 6 0 2.410087 -1.179589 2.391556 23 6 0 -5.655590 -0.793378 -1.159938 24 6 0 3.969127 -0.574431 0.483272 25 6 0 -2.982733 3.607690 -0.296064 26 6 0 5.153929 -0.668013 1.225170 27 6 0 4.027209 -0.127122 -0.842725 28 6 0 6.370078 -0.314281 0.662837 29 6 0 5.239226 0.227589 -1.415860 30 6 0 6.414224 0.135980 -0.662052 31 6 0 7.674206 0.501921 -1.251104 32 1 0 -1.523717 -1.975475 1.049584 33 1 0 -0.333134 1.138597 1.117563 34 1 0 -1.706403 0.406846 1.987951 35 1 0 -0.117199 -2.072641 -1.668211 36 1 0 -1.769022 -2.648648 -1.351135 37 1 0 -0.384570 -3.459300 -0.593085 38 1 0 -1.019293 1.235631 -1.346936 39 1 0 -2.698127 0.024374 -2.560898 40 1 0 -5.980150 -1.232983 0.932546 41 1 0 -5.100859 -0.321996 -3.173298 42 1 0 -3.660567 1.989012 2.321219 43 1 0 3.088547 -1.148497 3.231064 44 1 0 -3.105077 4.364416 -1.057438 45 1 0 5.132278 -1.031694 2.246794 46 1 0 3.108917 -0.060020 -1.414153 47 1 0 7.285549 -0.389775 1.238644 48 1 0 5.282104 0.576094 -2.441645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536136 4.239743 6.294796 0.000000 5 N 4.972921 3.358162 6.047881 2.988014 0.000000 6 N 2.561387 5.337248 8.681417 3.079816 4.868007 7 N 5.886498 4.483292 6.304539 2.865531 1.348880 8 N 7.040613 4.496591 5.884317 4.818474 2.186739 9 N 9.346854 12.837549 15.734763 9.499783 11.231208 10 C 3.803248 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568433 2.873868 6.370756 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827548 14 C 3.954439 4.152840 6.369611 2.809250 5.007366 15 C 1.745487 4.159760 7.817686 2.984167 4.305184 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216639 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253790 9.939946 4.325975 5.685720 19 C 6.529120 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815124 3.378825 5.778009 4.225760 1.341996 22 C 1.715946 6.003197 10.123845 5.050701 5.824224 23 C 7.474331 3.588939 1.339634 4.991890 4.855149 24 C 3.982023 7.633973 11.094540 5.128278 6.686237 25 C 7.007655 4.991188 6.177025 4.081133 2.086264 26 C 4.701166 8.725076 12.399303 6.498720 7.830336 27 C 4.971842 8.047481 11.021927 4.846487 6.772096 28 C 6.076209 9.999028 13.500721 7.426571 8.872012 29 C 6.289650 9.411756 12.242455 6.027507 7.950469 30 C 6.757453 10.306468 13.428882 7.223437 8.924642 31 C 8.191467 11.705111 14.694255 8.461693 10.185207 32 H 2.791070 2.394226 6.061525 3.303417 4.044070 33 H 3.269977 3.867566 7.411384 2.534282 2.078943 34 H 3.209275 2.280920 6.431645 3.349234 2.061067 35 H 4.397440 4.980271 6.914905 2.501696 5.187877 36 H 4.821220 3.973552 5.437004 3.109108 5.134315 37 H 3.894873 4.690122 7.066009 3.832069 5.915816 38 H 5.159938 4.537408 6.326984 0.973331 2.547000 39 H 6.416317 4.488973 4.495267 2.346423 3.915078 40 H 6.945650 2.580627 2.607603 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430027 42 H 5.669814 2.958614 5.834440 4.872424 2.128915 43 H 2.452484 6.809007 11.083064 6.082782 6.621416 44 H 7.964780 5.990646 6.595621 4.684768 3.126946 45 H 4.427669 8.699779 12.636816 6.990877 8.063950 46 H 4.900804 7.421546 10.094473 3.914687 6.097470 47 H 6.778661 10.862135 14.497747 8.467727 9.786859 48 H 7.115447 9.888898 12.361821 6.193114 8.263650 6 7 8 9 10 6 N 0.000000 7 N 5.219745 0.000000 8 N 7.042089 2.254249 0.000000 9 N 7.613453 10.939181 13.027090 0.000000 10 C 3.209975 2.970124 4.411982 10.365827 0.000000 11 C 2.487135 4.469430 5.834296 10.043272 1.555770 12 C 3.581028 2.426866 3.601457 10.440379 1.547696 13 C 4.646241 3.295226 4.151504 11.791670 1.531796 14 C 2.990731 5.401146 6.896868 10.057709 2.546041 15 C 1.295568 4.944877 6.472718 8.867892 2.533826 16 C 5.512212 4.080334 4.239034 12.904004 2.561977 17 C 5.450280 3.625334 4.532013 12.157362 2.550762 18 C 1.380407 6.091762 7.842427 6.862884 4.402049 19 C 6.838120 4.971757 4.699929 14.195388 3.854831 20 C 6.787463 4.593965 4.967206 13.508898 3.841881 21 C 6.092477 2.198801 1.321991 12.494364 3.526308 22 C 2.315317 6.488854 7.938746 7.763516 4.758421 23 C 7.360702 5.161066 5.025301 14.443275 4.321192 24 C 2.459640 6.863822 8.777048 5.388013 5.521772 25 C 6.526679 1.322102 1.355286 12.090016 4.072602 26 C 3.738956 8.063253 9.888765 4.831451 6.811538 27 C 2.839504 6.681191 8.776627 4.833390 5.579606 28 C 4.876653 8.952109 10.866450 3.508777 7.915598 29 C 4.223783 7.725866 9.861789 3.509797 6.879853 30 C 5.069494 8.800655 10.853553 2.596070 7.944427 31 C 6.473673 9.958463 12.036949 1.157859 9.274120 32 H 3.328333 4.935349 5.914345 10.939696 2.141181 33 H 3.021891 2.719779 4.205536 9.465281 2.158579 34 H 3.983179 3.302077 3.914871 11.045223 2.200462 35 H 2.745694 5.332777 7.092704 9.261793 2.808154 36 H 4.029902 5.488413 6.788943 11.017022 2.767012 37 H 3.216598 6.408052 7.849735 10.085581 3.494075 38 H 3.793332 2.056059 4.155116 9.725352 1.936520 39 H 5.212224 3.584635 4.916228 11.443645 2.722621 40 H 7.580834 5.773858 5.178968 15.045218 4.715652 41 H 7.524696 5.210710 5.614628 13.910550 4.717539 42 H 6.390510 3.226154 2.154151 13.049883 3.916043 43 H 3.357917 7.318841 8.664985 7.727045 5.768922 44 H 7.261558 2.101834 2.150317 12.339793 4.910940 45 H 4.091774 8.458360 10.125590 5.636077 7.098641 46 H 2.465305 5.913370 8.071693 5.653777 4.793342 47 H 5.842044 9.910688 11.762658 3.486958 8.898061 48 H 4.859226 7.871251 10.070716 3.488244 7.212955 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851135 4.491657 17 C 3.545278 3.662695 1.395439 3.581500 4.887162 18 C 3.670317 4.413645 5.877777 4.268768 2.216169 19 C 4.441952 4.372847 2.449436 4.864482 5.826602 20 C 4.719826 4.818155 2.436562 4.643406 6.142647 21 C 4.797959 2.528503 3.431326 6.004330 5.389252 22 C 3.914220 4.497973 6.158663 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168411 6.510609 24 C 4.938171 5.557767 7.015996 5.309523 3.584436 25 C 5.598197 3.472857 4.011135 6.515060 6.178058 26 C 6.158353 6.705459 8.313998 6.566661 4.720268 27 C 5.220258 5.804121 7.018274 5.359154 4.124491 28 C 7.352378 7.842408 9.418107 7.639647 5.970769 29 C 6.583365 7.084692 8.291888 6.625546 5.510186 30 C 7.534127 8.007031 9.407921 7.664494 6.299917 31 C 8.917968 9.344230 10.716227 8.976304 7.720202 32 H 1.095212 2.810894 2.639345 2.160473 2.117563 33 H 2.858856 1.092818 3.454752 4.184322 2.638502 34 H 2.721006 1.089966 2.898344 4.204260 3.024638 35 H 2.159029 4.166129 3.517005 1.090422 2.733233 36 H 2.170125 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226432 2.446554 2.690522 3.761482 3.748610 39 H 3.728869 3.918105 2.132587 3.568127 4.905854 40 H 5.161323 5.044254 3.425975 5.658808 6.477108 41 H 5.600211 5.738210 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750795 6.231774 5.522244 43 H 4.949314 5.355848 7.154962 5.826334 3.494613 44 H 6.457981 4.455882 4.798660 7.242042 7.036864 45 H 6.334401 6.879521 8.581727 6.861484 4.839888 46 H 4.573000 5.191826 6.164991 4.615466 3.722027 47 H 8.290738 8.752521 10.406922 8.609144 6.866848 48 H 7.054394 7.520064 8.542413 6.965595 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767125 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398097 4.190175 6.857581 4.126807 4.810235 22 C 6.645751 7.245276 1.368252 8.000835 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905311 7.744992 1.475048 9.253369 9.116279 25 C 4.530516 4.160749 7.376264 5.128552 4.793539 26 C 9.120743 9.105975 2.508359 10.482705 10.472963 27 C 8.091319 7.513281 2.483405 9.388933 8.886505 28 C 10.315662 10.099417 3.779041 11.669339 11.478147 29 C 9.414281 8.684327 3.762843 10.693723 10.045167 30 C 10.446913 9.911031 4.266838 11.764987 11.284586 31 C 11.800702 11.136588 5.705032 13.103481 12.499011 32 H 2.764792 3.838778 4.315549 3.982453 4.802756 33 H 4.122620 4.471434 3.646400 5.449180 5.723256 34 H 2.942624 4.212122 4.664350 4.231381 5.212358 35 H 4.562676 3.779960 4.065107 5.580945 4.942155 36 H 3.396561 2.952243 5.333820 4.171878 3.800952 37 H 4.583016 4.585398 4.292707 5.540184 5.537590 38 H 3.965333 2.860466 4.912197 5.016834 4.174284 39 H 3.354143 1.083668 6.547045 3.872909 2.149219 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330058 4.696267 7.080717 3.993442 5.207700 43 H 7.560504 8.280079 2.212982 8.906818 9.541342 44 H 5.404996 4.680721 8.118812 5.875281 5.197052 45 H 9.245222 9.498280 2.735607 10.610028 10.839685 46 H 7.320725 6.546656 2.670843 8.573795 7.909268 47 H 11.252725 11.133494 4.656009 12.615140 12.510770 48 H 9.753002 8.767700 4.633069 10.977103 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758934 8.821419 0.000000 24 C 7.918248 2.537394 9.766435 0.000000 25 C 2.090236 7.695703 5.221096 8.150206 0.000000 26 C 9.003335 3.025034 11.070238 1.401045 9.316709 27 C 8.078657 3.766077 9.710877 1.400617 7.961592 28 C 10.076490 4.406671 12.172458 2.421670 10.187071 29 C 9.257118 4.947786 10.945542 2.421382 8.959891 30 C 10.190592 5.204647 12.115776 2.791944 10.024446 31 C 11.451379 6.618715 13.392893 4.230154 11.141286 32 H 4.771638 4.231919 4.832362 5.696926 5.925473 33 H 3.247463 3.810815 6.103120 4.673997 3.887818 34 H 2.644020 4.430031 5.190936 5.953033 4.134143 35 H 6.319813 4.864815 5.706894 4.855056 6.508474 36 H 5.987919 5.799209 4.310916 6.371324 6.459723 37 H 6.876793 4.681375 5.933980 5.332512 7.535318 38 H 3.771933 5.618742 5.064297 5.613405 3.253628 39 H 4.686725 7.215967 3.373129 7.353762 4.248603 40 H 4.576606 8.516316 2.162656 9.981164 5.824612 41 H 5.648941 9.387086 2.140922 9.782580 5.311060 42 H 1.081176 6.848199 4.882649 8.255999 3.151150 43 H 7.545272 1.079838 9.791167 2.941995 8.480707 44 H 3.134362 8.546847 5.754864 8.764152 1.080414 45 H 9.151718 2.730046 11.315508 2.161486 9.687281 46 H 7.431291 4.028054 8.798809 2.145880 7.197946 47 H 10.952613 5.071799 13.167733 3.406368 11.125317 48 H 9.584189 5.889884 11.097360 3.406282 9.060995 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806705 6.148985 8.075960 7.527901 8.390402 33 H 5.777827 4.945439 6.873913 6.188648 7.049760 34 H 6.985794 6.416553 8.216173 7.736913 8.546372 35 H 6.174902 4.652159 7.114096 5.834897 6.967772 36 H 7.647713 6.341361 8.703464 7.575782 8.671476 37 H 6.463149 5.534394 7.556040 6.774746 7.691189 38 H 6.953291 5.251524 7.813079 6.339555 7.545560 39 H 8.744627 6.942997 9.630134 8.022094 9.308760 40 H 11.152243 10.223588 12.387287 11.555201 12.571289 41 H 11.163643 9.422907 12.095387 10.502761 11.794628 42 H 9.271270 8.578488 10.424453 9.811967 10.669351 43 H 2.918952 4.303493 4.249724 5.302164 5.278860 44 H 9.937144 8.431460 10.706452 9.320365 10.423680 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374571 3.334600 0.000000 34 H 9.924533 2.566975 1.782948 0.000000 35 H 8.216345 3.061723 4.256667 4.694779 0.000000 36 H 9.955433 2.505352 4.743360 4.526528 1.777876 37 H 9.003784 2.489529 4.906080 4.832812 1.774882 38 H 8.724932 4.038435 2.560075 3.504351 3.444074 39 H 10.465606 4.291179 4.512844 4.671384 3.443189 40 H 13.936271 4.519379 6.127594 4.697640 6.468629 41 H 12.945113 5.776043 6.578451 6.220291 5.492442 42 H 11.977062 4.679780 3.639204 2.536350 6.705821 43 H 6.621328 5.168726 4.626618 5.191914 5.927373 44 H 11.452045 6.865454 4.777049 5.185850 7.122932 45 H 4.587882 6.828346 5.987993 6.993137 6.630825 46 H 4.602632 5.585720 4.437791 5.914355 3.810907 47 H 2.673017 8.952841 7.771417 9.058216 8.129116 48 H 2.673021 8.063398 6.671977 8.275820 6.063536 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797243 0.000000 39 H 3.077630 4.621776 2.399861 0.000000 40 H 4.995288 6.212452 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735080 2.503623 4.296627 42 H 6.210637 6.993528 4.582497 5.349875 4.205963 43 H 6.844193 5.659193 6.596704 8.270916 9.355832 44 H 7.145234 8.296223 3.771420 4.611070 6.599769 45 H 7.949062 6.662867 7.476462 9.249023 11.191685 46 H 5.522613 4.943046 4.327279 5.919790 9.460126 47 H 9.684768 8.462148 8.848591 10.690268 13.295994 48 H 7.829850 7.198109 6.429695 8.000169 11.895221 41 42 43 44 45 41 H 0.000000 42 H 6.132284 0.000000 43 H 10.429062 7.498155 0.000000 44 H 5.515656 4.167306 9.335119 0.000000 45 H 11.601645 9.297545 2.271402 10.387010 0.000000 46 H 8.400217 7.998591 4.771084 7.636531 4.294261 47 H 13.148876 11.253802 4.707465 11.655018 2.462723 48 H 10.447383 10.229985 6.321831 9.306569 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463083400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003169 -0.000001832 2 9 0.000000283 -0.000002404 -0.000000518 3 9 -0.000000075 0.000001244 -0.000000292 4 8 -0.000000183 0.000001355 0.000000518 5 7 -0.000000085 -0.000001196 0.000002787 6 7 0.000000263 -0.000000133 -0.000001317 7 7 -0.000000486 0.000000154 0.000003630 8 7 -0.000000270 -0.000001385 0.000004586 9 7 -0.000000345 0.000002728 0.000000154 10 6 0.000000069 0.000000045 0.000000053 11 6 0.000000096 -0.000000360 -0.000001731 12 6 0.000000057 -0.000001347 0.000001271 13 6 -0.000000069 0.000000283 -0.000000066 14 6 0.000000076 0.000000972 -0.000002836 15 6 0.000000100 -0.000001091 -0.000001537 16 6 0.000000121 -0.000000873 -0.000000359 17 6 -0.000000231 0.000001908 0.000000147 18 6 0.000000291 -0.000001120 -0.000001093 19 6 0.000000013 -0.000000619 -0.000000544 20 6 -0.000000200 0.000002209 0.000000124 21 6 0.000000108 -0.000001908 0.000003540 22 6 0.000000352 -0.000002703 -0.000001761 23 6 -0.000000071 0.000000949 -0.000000170 24 6 0.000000146 -0.000000339 -0.000000990 25 6 -0.000000083 0.000000323 0.000004910 26 6 0.000000023 -0.000001054 -0.000001388 27 6 -0.000000142 0.000001251 -0.000000398 28 6 -0.000000101 -0.000000447 -0.000000630 29 6 -0.000000454 0.000002045 -0.000000298 30 6 -0.000000140 0.000001277 -0.000000416 31 6 0.000000272 0.000002191 -0.000000369 32 1 0.000000252 -0.000001435 -0.000002047 33 1 0.000000070 -0.000001419 0.000001563 34 1 0.000000151 -0.000002591 0.000000823 35 1 -0.000000010 0.000002016 -0.000002387 36 1 0.000000038 0.000001485 -0.000002893 37 1 0.000000199 0.000000660 -0.000004040 38 1 -0.000000250 0.000001551 0.000001748 39 1 -0.000000271 0.000002895 0.000000475 40 1 0.000000214 -0.000001614 -0.000000687 41 1 -0.000000336 0.000003438 0.000000304 42 1 0.000000068 -0.000003128 0.000002953 43 1 0.000000398 -0.000003700 -0.000001698 44 1 -0.000000496 0.000001038 0.000005764 45 1 0.000000352 -0.000002312 -0.000001707 46 1 -0.000000120 0.000001905 -0.000000334 47 1 0.000000241 -0.000000925 -0.000001150 48 1 -0.000000286 0.000003348 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000070 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= -2.14D-11 DEPred=-6.20D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.41064317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 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0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12600 0.00000 0.00000 -0.00001 -0.00001 -3.12601 D87 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D88 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95436 -0.00000 0.00000 -0.00010 -0.00010 -2.95446 D90 0.18741 -0.00000 0.00000 -0.00010 -0.00010 0.18731 D91 0.19611 -0.00000 0.00000 -0.00011 -0.00011 0.19600 D92 -2.94530 -0.00000 0.00000 -0.00011 -0.00011 -2.94541 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D102 0.02233 -0.00000 0.00000 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0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.966708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560154 2.611986 2 9 0 -3.552213 -0.911071 1.745647 3 9 0 -6.943073 -0.983029 -1.477826 4 8 0 -0.785013 0.298161 -1.230220 5 7 0 -2.192993 2.003633 0.779055 6 7 0 1.566534 -1.041456 0.239796 7 7 0 -1.985880 2.739956 -0.331986 8 7 0 -3.815944 3.469110 0.763841 9 7 0 8.688786 0.796548 -1.724871 10 6 0 -1.505404 -0.183538 -0.122290 11 6 0 -0.868994 -1.543428 0.285262 12 6 0 -1.379022 0.831659 1.039073 13 6 0 -2.976903 -0.398778 -0.489392 14 6 0 -0.780936 -2.493013 -0.912097 15 6 0 0.495679 -1.356668 0.897372 16 6 0 -3.934029 -0.757228 0.457696 17 6 0 -3.423582 -0.245622 -1.802507 18 6 0 2.664845 -0.936502 1.069387 19 6 0 -5.270649 -0.959338 0.161944 20 6 0 -4.756600 -0.439880 -2.153069 21 6 0 -3.293482 2.441117 1.410311 22 6 0 2.410079 -1.179614 2.391547 23 6 0 -5.655597 -0.793367 -1.159936 24 6 0 3.969123 -0.574433 0.483271 25 6 0 -2.982710 3.607707 -0.296022 26 6 0 5.153909 -0.667901 1.225208 27 6 0 4.027221 -0.127232 -0.842762 28 6 0 6.370058 -0.314167 0.662876 29 6 0 5.239239 0.227479 -1.415896 30 6 0 6.414222 0.135982 -0.662050 31 6 0 7.674204 0.501926 -1.251101 32 1 0 -1.523720 -1.975490 1.049558 33 1 0 -0.333130 1.138577 1.117568 34 1 0 -1.706403 0.406823 1.987947 35 1 0 -0.117196 -2.072628 -1.668235 36 1 0 -1.769021 -2.648635 -1.351171 37 1 0 -0.384573 -3.459299 -0.593126 38 1 0 -1.019293 1.235638 -1.346931 39 1 0 -2.698137 0.024396 -2.560898 40 1 0 -5.980149 -1.232991 0.932546 41 1 0 -5.100873 -0.321967 -3.173293 42 1 0 -3.660548 1.989005 2.321245 43 1 0 3.088536 -1.148537 3.231058 44 1 0 -3.105051 4.364444 -1.057386 45 1 0 5.132248 -1.031487 2.246865 46 1 0 3.108942 -0.060215 -1.414220 47 1 0 7.285517 -0.389572 1.238715 48 1 0 5.282129 0.575898 -2.441710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437717 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536143 4.239743 6.294796 0.000000 5 N 4.972920 3.358166 6.047885 2.988014 0.000000 6 N 2.561386 5.337243 8.681420 3.079821 4.867999 7 N 5.886499 4.483298 6.304549 2.865532 1.348880 8 N 7.040610 4.496608 5.884348 4.818480 2.186738 9 N 9.346858 12.837544 15.734769 9.499787 11.231199 10 C 3.803250 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568433 2.873867 6.370756 2.405652 1.450408 13 C 4.986775 2.364069 4.129026 2.416388 2.827552 14 C 3.954438 4.152844 6.369617 2.809247 5.007367 15 C 1.745487 4.159755 7.817685 2.984172 4.305180 16 C 5.219131 1.352135 3.584909 3.725481 3.279761 17 C 6.216639 3.612307 3.610541 2.754134 3.638400 18 C 2.535676 6.253782 9.939947 4.325981 5.685709 19 C 6.529112 2.337405 2.342308 4.862135 4.316479 20 C 7.368808 4.107621 2.351941 4.143653 4.597846 21 C 5.815121 3.378840 5.778030 4.225764 1.341996 22 C 1.715946 6.003186 10.123840 5.050706 5.824214 23 C 7.474326 3.588939 1.339634 4.991889 4.855154 24 C 3.982025 7.633965 11.094542 5.128282 6.686224 25 C 7.007655 4.991203 6.177054 4.081139 2.086264 26 C 4.701166 8.725054 12.399301 6.498708 7.830270 27 C 4.971846 8.047490 11.021935 4.846513 6.772145 28 C 6.076209 9.999008 13.500720 7.426561 8.871952 29 C 6.289655 9.411763 12.242463 6.027528 7.950510 30 C 6.757457 10.306462 13.428886 7.223441 8.924632 31 C 8.191471 11.705106 14.694260 8.461697 10.185197 32 H 2.791068 2.394225 6.061521 3.303417 4.044072 33 H 3.269975 3.867563 7.411385 2.534287 2.078944 34 H 3.209274 2.280914 6.431639 3.349234 2.061067 35 H 4.397438 4.980276 6.914917 2.501695 5.187877 36 H 4.821220 3.973560 5.437011 3.109101 5.134317 37 H 3.894872 4.690124 7.066012 3.832068 5.915817 38 H 5.159941 4.537409 6.326989 0.973331 2.546999 39 H 6.416319 4.488973 4.495267 2.346422 3.915078 40 H 6.945640 2.580627 2.607604 5.831931 4.984159 41 H 8.321790 5.190507 2.589462 4.773545 5.430030 42 H 5.669810 2.958630 5.834458 4.872428 2.128915 43 H 2.452483 6.808994 11.083057 6.082789 6.621408 44 H 7.964781 5.990661 6.595654 4.684774 3.126947 45 H 4.427667 8.699747 12.636813 6.990856 8.063844 46 H 4.900810 7.421570 10.094485 3.914739 6.097577 47 H 6.778660 10.862106 14.497743 8.467708 9.786770 48 H 7.115452 9.888915 12.361832 6.193147 8.263729 6 7 8 9 10 6 N 0.000000 7 N 5.219738 0.000000 8 N 7.042081 2.254248 0.000000 9 N 7.613452 10.939171 13.027070 0.000000 10 C 3.209974 2.970126 4.411991 10.365826 0.000000 11 C 2.487135 4.469431 5.834303 10.043271 1.555770 12 C 3.581020 2.426866 3.601457 10.440373 1.547696 13 C 4.646242 3.295233 4.151523 11.791671 1.531797 14 C 2.990734 5.401147 6.896880 10.057707 2.546041 15 C 1.295567 4.944875 6.472716 8.867892 2.533827 16 C 5.512210 4.080341 4.239057 12.904003 2.561977 17 C 5.450285 3.625341 4.532034 12.157368 2.550762 18 C 1.380407 6.091752 7.842411 6.862886 4.402048 19 C 6.838119 4.971766 4.699958 14.195388 3.854832 20 C 6.787468 4.593974 4.967233 13.508905 3.841881 21 C 6.092469 2.198801 1.321991 12.494347 3.526316 22 C 2.315315 6.488846 7.938729 7.763522 4.758419 23 C 7.360705 5.161075 5.025331 14.443279 4.321192 24 C 2.459639 6.863809 8.777028 5.388015 5.521770 25 C 6.526672 1.322102 1.355286 12.089998 4.072610 26 C 3.738963 8.063184 9.888680 4.831452 6.811521 27 C 2.839493 6.681246 8.776679 4.833391 5.579623 28 C 4.876657 8.952046 10.866371 3.508778 7.915583 29 C 4.223775 7.725914 9.861834 3.509798 6.879866 30 C 5.069493 8.800644 10.853534 2.596070 7.944426 31 C 6.473673 9.958453 12.036930 1.157859 9.274119 32 H 3.328333 4.935351 5.914356 10.939695 2.141182 33 H 3.021879 2.719781 4.205533 9.465274 2.158579 34 H 3.983172 3.302077 3.914870 11.045219 2.200461 35 H 2.745696 5.332778 7.092715 9.261787 2.808154 36 H 4.029905 5.488414 6.788960 11.017018 2.767011 37 H 3.216604 6.408054 7.849747 10.085581 3.494075 38 H 3.793332 2.056059 4.155119 9.725351 1.936520 39 H 5.212231 3.584638 4.916243 11.443653 2.722620 40 H 7.580831 5.773866 5.178996 15.045217 4.715652 41 H 7.524703 5.210718 5.614654 13.910561 4.717539 42 H 6.390501 3.226154 2.154150 13.049868 3.916050 43 H 3.357917 7.318836 8.664968 7.727055 5.768922 44 H 7.261553 2.101835 2.150317 12.339774 4.910948 45 H 4.091790 8.458251 10.125457 5.636077 7.098616 46 H 2.465284 5.913494 8.071811 5.653778 4.793379 47 H 5.842051 9.910593 11.762541 3.486960 8.898038 48 H 4.859214 7.871344 10.070808 3.488245 7.212979 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545279 3.662695 1.395439 3.581504 4.887164 18 C 3.670318 4.413635 5.877777 4.268772 2.216170 19 C 4.441952 4.372846 2.449436 4.864488 5.826600 20 C 4.719826 4.818155 2.436562 4.643411 6.142648 21 C 4.797966 2.528503 3.431341 6.004341 5.389250 22 C 3.914220 4.497965 6.158660 4.777202 2.434920 23 C 5.055962 5.075967 2.789396 5.168417 6.510608 24 C 4.938171 5.557757 7.015996 5.309526 3.584436 25 C 5.598204 3.472858 4.011154 6.515071 6.178058 26 C 6.158362 6.705410 8.313988 6.566696 4.720274 27 C 5.220247 5.804158 7.018288 5.359115 4.124484 28 C 7.352384 7.842365 9.418097 7.639675 5.970773 29 C 6.583355 7.084722 8.291900 6.625512 5.510181 30 C 7.534126 8.007024 9.407922 7.664492 6.299917 31 C 8.917967 9.344225 10.716228 8.976301 7.720203 32 H 1.095213 2.810895 2.639343 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184318 2.638495 34 H 2.721005 1.089966 2.898340 4.204259 3.024635 35 H 2.159029 4.166126 3.517011 1.090422 2.733232 36 H 2.170126 4.240025 2.695088 1.092390 3.442963 37 H 2.162589 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446553 2.690525 3.761481 3.748612 39 H 3.728870 3.918103 2.132587 3.568131 4.905857 40 H 5.161322 5.044253 3.425975 5.658814 6.477104 41 H 5.600211 5.738210 3.423518 5.337443 6.997307 42 H 4.941263 2.861603 3.750808 6.231785 5.522242 43 H 4.949313 5.355842 7.154959 5.826334 3.494613 44 H 6.457989 4.455883 4.798680 7.242054 7.036864 45 H 6.334421 6.879442 8.581711 6.861549 4.839902 46 H 4.572979 5.191908 6.165018 4.615386 3.722015 47 H 8.290749 8.752457 10.406906 8.609189 6.866855 48 H 7.054378 7.520120 8.542433 6.965537 6.147714 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767129 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398115 4.190191 6.857565 4.126828 4.810254 22 C 6.645743 7.245276 1.368252 8.000827 8.518335 23 C 2.362590 2.386381 8.615110 1.386758 1.385447 24 C 7.905307 7.744997 1.475048 9.253366 9.116284 25 C 4.530536 4.160771 7.376250 5.128577 4.793566 26 C 9.120728 9.105972 2.508360 10.482695 10.472963 27 C 8.091329 7.513295 2.483405 9.388942 8.886516 28 C 10.315649 10.099415 3.779041 11.669329 11.478148 29 C 9.414290 8.684340 3.762843 10.693730 10.045178 30 C 10.446911 9.911036 4.266840 11.764986 11.284592 31 C 11.800701 11.136594 5.705035 13.103481 12.499018 32 H 2.764789 3.838775 4.315549 3.982450 4.802753 33 H 4.122619 4.471436 3.646386 5.449180 5.723259 34 H 2.942618 4.212117 4.664342 4.231375 5.212353 35 H 4.562683 3.779969 4.065109 5.580955 4.942166 36 H 3.396569 2.952244 5.333824 4.171887 3.800956 37 H 4.583018 4.585400 4.292716 5.540187 5.537593 38 H 3.965335 2.860470 4.912195 5.016837 4.174289 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330075 4.696279 7.080701 3.993461 5.207715 43 H 7.560495 8.280079 2.212983 8.906808 9.541341 44 H 5.405017 4.680746 8.118799 5.875308 5.197083 45 H 9.245201 9.498275 2.735609 10.610013 10.839684 46 H 7.320747 6.546680 2.670844 8.573813 7.909286 47 H 11.252706 11.133488 4.656008 12.615125 12.510768 48 H 9.753018 8.767718 4.633070 10.977117 10.094118 21 22 23 24 25 21 C 0.000000 22 C 6.826648 0.000000 23 C 4.758954 8.821414 0.000000 24 C 7.918230 2.537396 9.766437 0.000000 25 C 2.090236 7.695690 5.221123 8.150188 0.000000 26 C 9.003259 3.025029 11.070234 1.401045 9.316627 27 C 8.078703 3.766087 9.710886 1.400617 7.961648 28 C 10.076420 4.406669 12.172455 2.421670 10.186994 29 C 9.257158 4.947795 10.945552 2.421382 8.959939 30 C 10.190576 5.204652 12.115779 2.791945 10.024429 31 C 11.451363 6.618721 13.392897 4.230156 11.141269 32 H 4.771648 4.231918 4.832358 5.696926 5.925482 33 H 3.247460 3.810804 6.103122 4.673982 3.887817 34 H 2.644019 4.430022 5.190930 5.953025 4.134143 35 H 6.319821 4.864815 5.706905 4.855056 6.508483 36 H 5.987933 5.799211 4.310923 6.371326 6.459737 37 H 6.876803 4.681380 5.933983 5.332519 7.535328 38 H 3.771936 5.618741 5.064301 5.613403 3.253633 39 H 4.686735 7.215970 3.373129 7.353769 4.248619 40 H 4.576626 8.516305 2.162656 9.981160 5.824635 41 H 5.648958 9.387087 2.140922 9.782587 5.311087 42 H 1.081176 6.848182 4.882667 8.255982 3.151150 43 H 7.545256 1.079837 9.791161 2.942000 8.480695 44 H 3.134362 8.546835 5.754895 8.764135 1.080414 45 H 9.151597 2.730033 11.315503 2.161487 9.687154 46 H 7.431398 4.028067 8.798825 2.145880 7.198072 47 H 10.952509 5.071793 13.167726 3.406368 11.125203 48 H 9.584269 5.889895 11.097373 3.406283 9.061093 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790056 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721893 3.723314 2.455629 2.455918 1.438211 32 H 6.806715 6.148974 8.075967 7.527891 8.390401 33 H 5.777763 4.945486 6.873859 6.188686 7.049751 34 H 6.985749 6.416586 8.216134 7.736941 8.546367 35 H 6.174935 4.652114 7.114122 5.834858 6.967767 36 H 7.647745 6.341324 8.703490 7.575747 8.671473 37 H 6.463206 5.534340 7.556086 6.774699 7.691190 38 H 6.953258 5.251563 7.813049 6.339587 7.545558 39 H 8.744628 6.943013 9.630136 8.022108 9.308768 40 H 11.152230 10.223594 12.387274 11.555207 12.571286 41 H 11.163648 9.422919 12.095392 10.502773 11.794637 42 H 9.271197 8.578531 10.424387 9.812003 10.669336 43 H 2.918940 4.303511 4.249719 5.302181 5.278870 44 H 9.937060 8.431520 10.706372 9.320418 10.423663 45 H 1.084642 3.403610 2.134418 3.874566 3.386477 46 H 3.393781 1.083648 3.874751 2.149636 3.395457 47 H 2.149744 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374563 3.334598 0.000000 34 H 9.924529 2.566975 1.782948 0.000000 35 H 8.216340 3.061723 4.256662 4.694776 0.000000 36 H 9.955429 2.505354 4.743357 4.526528 1.777876 37 H 9.003784 2.489529 4.906077 4.832812 1.774882 38 H 8.724931 4.038435 2.560078 3.504350 3.444074 39 H 10.465614 4.291177 4.512846 4.671379 3.443199 40 H 13.936269 4.519376 6.127593 4.697634 6.468637 41 H 12.945123 5.776040 6.578454 6.220286 5.492454 42 H 11.977047 4.679791 3.639200 2.536350 6.705830 43 H 6.621339 5.168723 4.626611 5.191908 5.927372 44 H 11.452027 6.865464 4.777049 5.185850 7.122943 45 H 4.587882 6.828367 5.987892 6.993062 6.630886 46 H 4.602633 5.585699 4.437895 5.914424 3.810813 47 H 2.673019 8.952853 7.771338 9.058157 8.129157 48 H 2.673022 8.063381 6.672046 8.275871 6.063470 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077628 4.621779 2.399863 0.000000 40 H 4.995298 6.212454 5.991680 4.955479 0.000000 41 H 4.453622 6.224435 4.735084 2.503624 4.296627 42 H 6.210654 6.993539 4.582499 5.349883 4.205982 43 H 6.844194 5.659196 6.596706 8.270920 9.355818 44 H 7.145248 8.296234 3.771425 4.611090 6.599795 45 H 7.949123 6.662968 7.476409 9.249023 11.191667 46 H 5.522538 4.942936 4.327365 5.919815 9.460142 47 H 9.684810 8.462219 8.848545 10.690266 13.295976 48 H 7.829791 7.198028 6.429753 8.000189 11.895234 41 42 43 44 45 41 H 0.000000 42 H 6.132298 0.000000 43 H 10.429063 7.498137 0.000000 44 H 5.515688 4.167306 9.335108 0.000000 45 H 11.601651 9.297428 2.271364 10.386879 0.000000 46 H 8.400233 7.998687 4.771108 7.636665 4.294262 47 H 13.148880 11.253703 4.707452 11.654898 2.462720 48 H 10.447397 10.230058 6.321853 9.306677 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893470 0.0618526 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4455799142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3373 2815. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000455 -0.000002832 -0.000001820 2 9 0.000000174 -0.000002447 -0.000000749 3 9 -0.000000173 0.000001217 -0.000000313 4 8 -0.000000075 0.000001475 0.000000637 5 7 0.000000134 -0.000000910 0.000002728 6 7 0.000000238 -0.000000103 -0.000001740 7 7 0.000000114 0.000000469 0.000003778 8 7 -0.000000084 -0.000000627 0.000005184 9 7 0.000000041 0.000002770 -0.000000050 10 6 -0.000000180 -0.000000072 0.000000185 11 6 0.000000115 -0.000000677 -0.000001648 12 6 -0.000000007 -0.000001479 0.000001358 13 6 0.000000127 0.000000494 -0.000000064 14 6 0.000000087 0.000001144 -0.000002795 15 6 0.000000068 -0.000001278 -0.000001359 16 6 -0.000000021 -0.000000909 -0.000000232 17 6 -0.000000134 0.000001897 0.000000277 18 6 0.000000025 -0.000001084 -0.000001434 19 6 0.000000209 -0.000000640 -0.000000286 20 6 -0.000000295 0.000002261 0.000000158 21 6 -0.000000397 -0.000002441 0.000003217 22 6 0.000000313 -0.000002925 -0.000001430 23 6 0.000000054 0.000000974 -0.000000318 24 6 0.000000013 -0.000000168 -0.000001094 25 6 -0.000000697 -0.000000521 0.000004496 26 6 0.000000217 -0.000001249 -0.000001051 27 6 -0.000000113 0.000001278 -0.000000390 28 6 0.000000493 -0.000000198 -0.000001270 29 6 0.000000070 0.000002222 -0.000000281 30 6 0.000000019 0.000001208 -0.000000394 31 6 -0.000000911 0.000001965 0.000000242 32 1 0.000000316 -0.000001366 -0.000002230 33 1 -0.000000022 -0.000001377 0.000001481 34 1 0.000000284 -0.000002537 0.000000777 35 1 -0.000000053 0.000001959 -0.000002407 36 1 0.000000078 0.000001504 -0.000002876 37 1 0.000000190 0.000000691 -0.000003993 38 1 -0.000000252 0.000001524 0.000001688 39 1 -0.000000336 0.000002822 0.000000400 40 1 0.000000161 -0.000001608 -0.000000735 41 1 -0.000000325 0.000003427 0.000000297 42 1 0.000000171 -0.000003083 0.000002934 43 1 0.000000435 -0.000003717 -0.000001592 44 1 -0.000000390 0.000001007 0.000005763 45 1 0.000000318 -0.000002370 -0.000001851 46 1 -0.000000178 0.000001979 -0.000000290 47 1 0.000000082 -0.000000996 -0.000001244 48 1 -0.000000356 0.000003327 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005763 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000102 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.00D-11 DEPred=-4.97D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.85977536D-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: 0.42438 0.57562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 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-2.89924 D42 -2.94383 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25888 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85172 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00000 -0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 -0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 -0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 -0.00000 -0.00000 -0.00000 -0.00000 3.12362 D59 1.03022 -0.00000 -0.00000 0.00000 -0.00000 1.03022 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-0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12601 -0.00000 0.00001 -0.00000 0.00001 -3.12600 D87 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D89 -2.95446 0.00000 0.00006 -0.00000 0.00006 -2.95440 D90 0.18731 0.00000 0.00006 -0.00000 0.00006 0.18737 D91 0.19600 0.00000 0.00006 -0.00000 0.00006 0.19606 D92 -2.94541 0.00000 0.00006 -0.00000 0.00006 -2.94535 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13299 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02232 0.00000 0.00001 -0.00000 0.00001 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11945 0.00000 0.00001 0.00000 0.00001 -3.11944 D105 3.13464 -0.00000 -0.00000 0.00000 -0.00000 3.13464 D106 -0.00438 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12359 -0.00000 -0.00000 0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13883 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 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 0.000034 0.000004 NO Predicted change in Energy=-6.271247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560129 2.611997 2 9 0 -3.552217 -0.911063 1.745649 3 9 0 -6.943067 -0.983038 -1.477833 4 8 0 -0.785009 0.298160 -1.230214 5 7 0 -2.193000 2.003638 0.779049 6 7 0 1.566536 -1.041453 0.239801 7 7 0 -1.985888 2.739956 -0.331995 8 7 0 -3.815965 3.469100 0.763818 9 7 0 8.688789 0.796537 -1.724877 10 6 0 -1.505403 -0.183535 -0.122284 11 6 0 -0.868993 -1.543423 0.285275 12 6 0 -1.379025 0.831668 1.039075 13 6 0 -2.976900 -0.398778 -0.489390 14 6 0 -0.780935 -2.493014 -0.912079 15 6 0 0.495681 -1.356658 0.897382 16 6 0 -3.934029 -0.757225 0.457697 17 6 0 -3.423576 -0.245629 -1.802507 18 6 0 2.664848 -0.936496 1.069390 19 6 0 -5.270648 -0.959338 0.161943 20 6 0 -4.756593 -0.439890 -2.153071 21 6 0 -3.293498 2.441114 1.410296 22 6 0 2.410085 -1.179597 2.391552 23 6 0 -5.655592 -0.793373 -1.159939 24 6 0 3.969126 -0.574432 0.483271 25 6 0 -2.982728 3.607696 -0.296044 26 6 0 5.153922 -0.667964 1.225186 27 6 0 4.027215 -0.127171 -0.842742 28 6 0 6.370070 -0.314233 0.662853 29 6 0 5.239233 0.227538 -1.415877 30 6 0 6.414224 0.135977 -0.662053 31 6 0 7.674207 0.501918 -1.251105 32 1 0 -1.523717 -1.975481 1.049574 33 1 0 -0.333134 1.138590 1.117568 34 1 0 -1.706404 0.406836 1.987951 35 1 0 -0.117197 -2.072633 -1.668221 36 1 0 -1.769021 -2.648641 -1.351150 37 1 0 -0.384570 -3.459298 -0.593102 38 1 0 -1.019293 1.235636 -1.346932 39 1 0 -2.698129 0.024385 -2.560898 40 1 0 -5.980150 -1.232988 0.932543 41 1 0 -5.100862 -0.321982 -3.173297 42 1 0 -3.660563 1.989005 2.321230 43 1 0 3.088543 -1.148511 3.231062 44 1 0 -3.105071 4.364427 -1.057414 45 1 0 5.132266 -1.031602 2.246825 46 1 0 3.108929 -0.060106 -1.414183 47 1 0 7.285537 -0.389688 1.238674 48 1 0 5.282116 0.576004 -2.441676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536136 4.239743 6.294796 0.000000 5 N 4.972919 3.358164 6.047882 2.988014 0.000000 6 N 2.561387 5.337247 8.681418 3.079817 4.868006 7 N 5.886496 4.483294 6.304542 2.865532 1.348880 8 N 7.040610 4.496597 5.884326 4.818476 2.186739 9 N 9.346855 12.837549 15.734765 9.499785 11.231210 10 C 3.803248 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568431 2.873868 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827550 14 C 3.954439 4.152841 6.369613 2.809249 5.007366 15 C 1.745487 4.159758 7.817686 2.984168 4.305183 16 C 5.219136 1.352134 3.584909 3.725481 3.279758 17 C 6.216638 3.612307 3.610541 2.754135 3.638398 18 C 2.535675 6.253789 9.939947 4.325977 5.685717 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143653 4.597843 21 C 5.815121 3.378829 5.778015 4.225761 1.341996 22 C 1.715946 6.003194 10.123844 5.050701 5.824220 23 C 7.474330 3.588939 1.339634 4.991890 4.855150 24 C 3.982024 7.633971 11.094541 5.128279 6.686234 25 C 7.007653 4.991193 6.177034 4.081136 2.086264 26 C 4.701166 8.725069 12.399303 6.498714 7.830310 27 C 4.971844 8.047487 11.021930 4.846498 6.772122 28 C 6.076209 9.999022 13.500720 7.426566 8.871990 29 C 6.289652 9.411761 12.242457 6.027516 7.950492 30 C 6.757455 10.306467 13.428884 7.223439 8.924643 31 C 8.191469 11.705112 14.694257 8.461695 10.185208 32 H 2.791070 2.394226 6.061524 3.303417 4.044071 33 H 3.269974 3.867565 7.411385 2.534284 2.078943 34 H 3.209273 2.280919 6.431644 3.349234 2.061067 35 H 4.397440 4.980273 6.914909 2.501696 5.187877 36 H 4.821220 3.973554 5.437006 3.109106 5.134316 37 H 3.894874 4.690122 7.066010 3.832069 5.915816 38 H 5.159937 4.537408 6.326985 0.973331 2.547000 39 H 6.416317 4.488973 4.495267 2.346423 3.915078 40 H 6.945648 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430028 42 H 5.669811 2.958619 5.834445 4.872425 2.128915 43 H 2.452483 6.809003 11.083062 6.082783 6.621413 44 H 7.964778 5.990650 6.595631 4.684770 3.126946 45 H 4.427668 8.699767 12.636815 6.990867 8.063906 46 H 4.900807 7.421559 10.094477 3.914710 6.097521 47 H 6.778661 10.862125 14.497745 8.467718 9.786824 48 H 7.115449 9.888908 12.361825 6.193129 8.263690 6 7 8 9 10 6 N 0.000000 7 N 5.219744 0.000000 8 N 7.042088 2.254249 0.000000 9 N 7.613452 10.939183 13.027090 0.000000 10 C 3.209975 2.970125 4.411985 10.365828 0.000000 11 C 2.487135 4.469431 5.834298 10.043272 1.555770 12 C 3.581027 2.426866 3.601457 10.440381 1.547696 13 C 4.646242 3.295228 4.151510 11.791671 1.531796 14 C 2.990732 5.401147 6.896872 10.057706 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533826 16 C 5.512212 4.080336 4.239041 12.904005 2.561977 17 C 5.450282 3.625336 4.532019 12.157364 2.550762 18 C 1.380407 6.091759 7.842423 6.862885 4.402049 19 C 6.838120 4.971760 4.699938 14.195389 3.854831 20 C 6.787465 4.593968 4.967215 13.508900 3.841881 21 C 6.092476 2.198801 1.321991 12.494364 3.526310 22 C 2.315316 6.488850 7.938740 7.763519 4.758420 23 C 7.360703 5.161069 5.025310 14.443276 4.321192 24 C 2.459639 6.863820 8.777044 5.388014 5.521772 25 C 6.526678 1.322102 1.355286 12.090016 4.072605 26 C 3.738959 8.063226 9.888732 4.831452 6.811531 27 C 2.839499 6.681219 8.776655 4.833391 5.579615 28 C 4.876655 8.952085 10.866421 3.508778 7.915592 29 C 4.223780 7.725893 9.861815 3.509797 6.879860 30 C 5.069494 8.800655 10.853552 2.596070 7.944428 31 C 6.473673 9.958464 12.036948 1.157859 9.274121 32 H 3.328333 4.935350 5.914348 10.939696 2.141181 33 H 3.021889 2.719779 4.205535 9.465283 2.158579 34 H 3.983178 3.302077 3.914870 11.045225 2.200462 35 H 2.745694 5.332778 7.092708 9.261789 2.808154 36 H 4.029903 5.488414 6.788948 11.017019 2.767012 37 H 3.216599 6.408053 7.849738 10.085578 3.494075 38 H 3.793333 2.056060 4.155117 9.725354 1.936520 39 H 5.212226 3.584636 4.916233 11.443647 2.722620 40 H 7.580834 5.773860 5.178976 15.045219 4.715652 41 H 7.524698 5.210712 5.614636 13.910553 4.717539 42 H 6.390508 3.226154 2.154151 13.049884 3.916045 43 H 3.357917 7.318839 8.664979 7.727050 5.768921 44 H 7.261558 2.101835 2.150317 12.339793 4.910943 45 H 4.091781 8.458315 10.125536 5.636077 7.098630 46 H 2.465296 5.913429 8.071750 5.653778 4.793360 47 H 5.842047 9.910650 11.762613 3.486959 8.898052 48 H 4.859221 7.871298 10.070763 3.488245 7.212967 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168957 3.064413 1.393396 3.851136 4.491656 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670317 4.413642 5.877777 4.268769 2.216170 19 C 4.441952 4.372847 2.449436 4.864484 5.826602 20 C 4.719826 4.818155 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431330 6.004333 5.389251 22 C 3.914220 4.497970 6.158661 4.777201 2.434920 23 C 5.055962 5.075967 2.789396 5.168413 6.510609 24 C 4.938171 5.557765 7.015996 5.309523 3.584436 25 C 5.598199 3.472857 4.011141 6.515064 6.178058 26 C 6.158356 6.705440 8.313994 6.566676 4.720271 27 C 5.220253 5.804140 7.018281 5.359135 4.124488 28 C 7.352381 7.842392 9.418103 7.639658 5.970770 29 C 6.583361 7.084709 8.291893 6.625530 5.510184 30 C 7.534127 8.007032 9.407922 7.664491 6.299917 31 C 8.917967 9.344232 10.716228 8.976301 7.720203 32 H 1.095212 2.810894 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721006 1.089966 2.898343 4.204259 3.024637 35 H 2.159029 4.166128 3.517007 1.090422 2.733232 36 H 2.170125 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761482 3.748611 39 H 3.728869 3.918105 2.132587 3.568128 4.905855 40 H 5.161323 5.044254 3.425975 5.658810 6.477107 41 H 5.600211 5.738210 3.423518 5.337440 6.997306 42 H 4.941258 2.861602 3.750798 6.231777 5.522243 43 H 4.949313 5.355846 7.154961 5.826334 3.494613 44 H 6.457983 4.455882 4.798667 7.242046 7.036864 45 H 6.334410 6.879488 8.581720 6.861512 4.839894 46 H 4.572991 5.191866 6.165003 4.615430 3.722022 47 H 8.290743 8.752496 10.406916 8.609163 6.866851 48 H 7.054387 7.520093 8.542422 6.965568 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398102 4.190180 6.857577 4.126813 4.810241 22 C 6.645749 7.245275 1.368252 8.000833 8.518335 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744994 1.475048 9.253368 9.116281 25 C 4.530522 4.160756 7.376260 5.128560 4.793547 26 C 9.120738 9.105973 2.508359 10.482702 10.472962 27 C 8.091324 7.513286 2.483405 9.388938 8.886509 28 C 10.315658 10.099416 3.779041 11.669335 11.478147 29 C 9.414286 8.684332 3.762843 10.693726 10.045170 30 C 10.446913 9.911032 4.266839 11.764987 11.284587 31 C 11.800703 11.136590 5.705033 13.103482 12.499013 32 H 2.764791 3.838777 4.315549 3.982452 4.802756 33 H 4.122620 4.471435 3.646396 5.449180 5.723257 34 H 2.942623 4.212120 4.664348 4.231379 5.212357 35 H 4.562678 3.779963 4.065107 5.580948 4.942158 36 H 3.396563 2.952244 5.333821 4.171880 3.800953 37 H 4.583016 4.585399 4.292710 5.540185 5.537591 38 H 3.965333 2.860466 4.912196 5.016835 4.174285 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330063 4.696271 7.080713 3.993447 5.207705 43 H 7.560501 8.280078 2.212982 8.906815 9.541341 44 H 5.405002 4.680729 8.118808 5.875289 5.197061 45 H 9.245214 9.498277 2.735608 10.610023 10.839684 46 H 7.320736 6.546666 2.670843 8.573803 7.909275 47 H 11.252718 11.133491 4.656009 12.615135 12.510769 48 H 9.753010 8.767707 4.633070 10.977110 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918244 2.537394 9.766436 0.000000 25 C 2.090236 7.695698 5.221104 8.150202 0.000000 26 C 9.003306 3.025032 11.070236 1.401045 9.316677 27 C 8.078682 3.766081 9.710880 1.400617 7.961621 28 C 10.076465 4.406670 12.172457 2.421670 10.187043 29 C 9.257141 4.947790 10.945546 2.421382 8.959918 30 C 10.190591 5.204649 12.115777 2.791944 10.024445 31 C 11.451379 6.618718 13.392895 4.230155 11.141286 32 H 4.771641 4.231918 4.832361 5.696926 5.925475 33 H 3.247462 3.810811 6.103121 4.673994 3.887818 34 H 2.644020 4.430027 5.190935 5.953032 4.134143 35 H 6.319815 4.864815 5.706897 4.855055 6.508477 36 H 5.987923 5.799209 4.310918 6.371324 6.459728 37 H 6.876796 4.681377 5.933981 5.332513 7.535321 38 H 3.771934 5.618741 5.064298 5.613405 3.253630 39 H 4.686728 7.215967 3.373129 7.353764 4.248608 40 H 4.576612 8.516313 2.162656 9.981164 5.824619 41 H 5.648946 9.387086 2.140922 9.782582 5.311068 42 H 1.081176 6.848193 4.882654 8.255996 3.151150 43 H 7.545266 1.079837 9.791165 2.941997 8.480702 44 H 3.134362 8.546842 5.754874 8.764148 1.080414 45 H 9.151669 2.730040 11.315506 2.161486 9.687229 46 H 7.431343 4.028059 8.798815 2.145880 7.198006 47 H 10.952573 5.071796 13.167730 3.406368 11.125273 48 H 9.584230 5.889889 11.097365 3.406282 9.061045 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806710 6.148980 8.075963 7.527897 8.390401 33 H 5.777802 4.945464 6.873893 6.188670 7.049761 34 H 6.985777 6.416571 8.216159 7.736929 8.546373 35 H 6.174916 4.652138 7.114106 5.834878 6.967768 36 H 7.647726 6.341344 8.703475 7.575765 8.671474 37 H 6.463172 5.534368 7.556058 6.774723 7.691187 38 H 6.953277 5.251543 7.813067 6.339571 7.545561 39 H 8.744626 6.943003 9.630134 8.022099 9.308762 40 H 11.152239 10.223591 12.387283 11.555205 12.571289 41 H 11.163644 9.422910 12.095387 10.502764 11.794630 42 H 9.271243 8.578512 10.424429 9.811988 10.669350 43 H 2.918947 4.303501 4.249722 5.302171 5.278864 44 H 9.937111 8.431491 10.706422 9.320394 10.423679 45 H 1.084642 3.403609 2.134419 3.874566 3.386477 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374573 3.334599 0.000000 34 H 9.924535 2.566975 1.782948 0.000000 35 H 8.216342 3.061723 4.256666 4.694778 0.000000 36 H 9.955430 2.505353 4.743359 4.526528 1.777876 37 H 9.003781 2.489529 4.906079 4.832812 1.774882 38 H 8.724934 4.038435 2.560076 3.504351 3.444074 39 H 10.465608 4.291179 4.512845 4.671383 3.443192 40 H 13.936272 4.519379 6.127594 4.697639 6.468631 41 H 12.945116 5.776042 6.578452 6.220290 5.492445 42 H 11.977062 4.679783 3.639203 2.536350 6.705824 43 H 6.621333 5.168725 4.626615 5.191912 5.927372 44 H 11.452044 6.865457 4.777049 5.185850 7.122936 45 H 4.587882 6.828355 5.987951 6.993106 6.630851 46 H 4.602632 5.585711 4.437841 5.914388 3.810864 47 H 2.673018 8.952846 7.771386 9.058193 8.129133 48 H 2.673021 8.063391 6.672012 8.275846 6.063505 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077630 4.621777 2.399861 0.000000 40 H 4.995291 6.212452 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735080 2.503623 4.296627 42 H 6.210642 6.993530 4.582498 5.349877 4.205969 43 H 6.844193 5.659194 6.596704 8.270917 9.355828 44 H 7.145238 8.296227 3.771422 4.611076 6.599777 45 H 7.949088 6.662910 7.476439 9.249022 11.191679 46 H 5.522579 4.942996 4.327319 5.919799 9.460134 47 H 9.684785 8.462177 8.848572 10.690266 13.295988 48 H 7.829822 7.198070 6.429723 8.000176 11.895228 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429062 7.498149 0.000000 44 H 5.515666 4.167306 9.335114 0.000000 45 H 11.601647 9.297497 2.271386 10.386956 0.000000 46 H 8.400222 7.998637 4.771094 7.636595 4.294261 47 H 13.148876 11.253764 4.707460 11.654971 2.462721 48 H 10.447387 10.230023 6.321840 9.306623 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460315926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3358 2817. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 -0.000003183 -0.000001906 2 9 0.000000245 -0.000002394 -0.000000644 3 9 -0.000000116 0.000001234 -0.000000308 4 8 -0.000000201 0.000001409 0.000000580 5 7 -0.000000107 -0.000001217 0.000002955 6 7 -0.000000383 -0.000000346 -0.000001043 7 7 -0.000000171 0.000000200 0.000003574 8 7 -0.000000064 -0.000001346 0.000004746 9 7 -0.000000362 0.000002716 0.000000156 10 6 0.000000033 -0.000000045 0.000000075 11 6 0.000000284 -0.000000434 -0.000001468 12 6 0.000000077 -0.000001453 0.000001247 13 6 -0.000000089 0.000000349 0.000000009 14 6 0.000000109 0.000001054 -0.000002818 15 6 0.000000593 -0.000000941 -0.000001895 16 6 0.000000166 -0.000000873 -0.000000335 17 6 -0.000000164 0.000001911 0.000000220 18 6 0.000000064 -0.000001077 -0.000001801 19 6 0.000000096 -0.000000622 -0.000000459 20 6 -0.000000223 0.000002231 0.000000073 21 6 -0.000000080 -0.000001846 0.000003353 22 6 0.000000402 -0.000002759 -0.000001301 23 6 -0.000000090 0.000000942 -0.000000171 24 6 0.000000111 -0.000000276 -0.000001044 25 6 -0.000000500 0.000000222 0.000004908 26 6 0.000000320 -0.000001114 -0.000001206 27 6 -0.000000068 0.000001363 -0.000000618 28 6 0.000000137 -0.000000284 -0.000001082 29 6 -0.000000114 0.000002072 -0.000000124 30 6 -0.000000184 0.000001264 -0.000000438 31 6 -0.000000098 0.000002093 -0.000000170 32 1 0.000000270 -0.000001410 -0.000002153 33 1 -0.000000004 -0.000001382 0.000001534 34 1 0.000000184 -0.000002535 0.000000778 35 1 -0.000000063 0.000001961 -0.000002359 36 1 0.000000046 0.000001472 -0.000002904 37 1 0.000000181 0.000000687 -0.000004059 38 1 -0.000000232 0.000001534 0.000001724 39 1 -0.000000286 0.000002879 0.000000442 40 1 0.000000196 -0.000001614 -0.000000704 41 1 -0.000000339 0.000003437 0.000000291 42 1 0.000000127 -0.000003110 0.000002912 43 1 0.000000577 -0.000003683 -0.000001479 44 1 -0.000000443 0.000001012 0.000005755 45 1 0.000000305 -0.000002367 -0.000001650 46 1 -0.000000166 0.000001903 -0.000000288 47 1 0.000000154 -0.000000952 -0.000001159 48 1 -0.000000330 0.000003317 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000056 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= 4.55D-13 DEPred=-6.27D-11 R=-7.25D-03 Trust test=-7.25D-03 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.26780726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82863 0.17137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 -0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 0.00000 -0.00000 2.07753 A72 2.10503 -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 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.341420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560131 2.611997 2 9 0 -3.552219 -0.911065 1.745647 3 9 0 -6.943066 -0.983035 -1.477838 4 8 0 -0.785008 0.298161 -1.230212 5 7 0 -2.193001 2.003636 0.779052 6 7 0 1.566535 -1.041455 0.239801 7 7 0 -1.985888 2.739955 -0.331991 8 7 0 -3.815963 3.469101 0.763824 9 7 0 8.688787 0.796538 -1.724879 10 6 0 -1.505403 -0.183535 -0.122283 11 6 0 -0.868993 -1.543424 0.285276 12 6 0 -1.379026 0.831666 1.039077 13 6 0 -2.976900 -0.398778 -0.489390 14 6 0 -0.780936 -2.493015 -0.912079 15 6 0 0.495681 -1.356659 0.897382 16 6 0 -3.934030 -0.757225 0.457695 17 6 0 -3.423574 -0.245627 -1.802507 18 6 0 2.664848 -0.936497 1.069389 19 6 0 -5.270648 -0.959338 0.161939 20 6 0 -4.756591 -0.439887 -2.153074 21 6 0 -3.293497 2.441114 1.410300 22 6 0 2.410085 -1.179598 2.391551 23 6 0 -5.655591 -0.793371 -1.159943 24 6 0 3.969126 -0.574433 0.483270 25 6 0 -2.982727 3.607697 -0.296038 26 6 0 5.153920 -0.667952 1.225189 27 6 0 4.027216 -0.127184 -0.842747 28 6 0 6.370068 -0.314221 0.662855 29 6 0 5.239234 0.227526 -1.415883 30 6 0 6.414223 0.135978 -0.662055 31 6 0 7.674206 0.501919 -1.251107 32 1 0 -1.523717 -1.975482 1.049574 33 1 0 -0.333135 1.138589 1.117571 34 1 0 -1.706406 0.406833 1.987953 35 1 0 -0.117198 -2.072633 -1.668221 36 1 0 -1.769022 -2.648641 -1.351150 37 1 0 -0.384571 -3.459298 -0.593103 38 1 0 -1.019292 1.235637 -1.346929 39 1 0 -2.698127 0.024388 -2.560897 40 1 0 -5.980151 -1.232989 0.932539 41 1 0 -5.100859 -0.321977 -3.173300 42 1 0 -3.660562 1.989004 2.321235 43 1 0 3.088544 -1.148513 3.231061 44 1 0 -3.105070 4.364429 -1.057407 45 1 0 5.132264 -1.031580 2.246831 46 1 0 3.108931 -0.060128 -1.414191 47 1 0 7.285533 -0.389665 1.238679 48 1 0 5.282118 0.575982 -2.441684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536135 4.239743 6.294796 0.000000 5 N 4.972918 3.358164 6.047882 2.988015 0.000000 6 N 2.561387 5.337248 8.681417 3.079815 4.868006 7 N 5.886496 4.483294 6.304540 2.865532 1.348880 8 N 7.040610 4.496598 5.884329 4.818478 2.186739 9 N 9.346856 12.837550 15.734762 9.499783 11.231210 10 C 3.803247 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349564 2.386460 3.818173 12 C 3.568431 2.873868 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827549 14 C 3.954439 4.152840 6.369612 2.809250 5.007366 15 C 1.745486 4.159760 7.817686 2.984166 4.305183 16 C 5.219137 1.352134 3.584909 3.725481 3.279758 17 C 6.216639 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253790 9.939946 4.325974 5.685717 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597843 21 C 5.815121 3.378831 5.778018 4.225763 1.341996 22 C 1.715946 6.003196 10.123845 5.050699 5.824220 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982024 7.633973 11.094540 5.128277 6.686234 25 C 7.007652 4.991193 6.177034 4.081137 2.086264 26 C 4.701166 8.725069 12.399302 6.498710 7.830304 27 C 4.971845 8.047490 11.021928 4.846498 6.772129 28 C 6.076209 9.999022 13.500719 7.426562 8.871985 29 C 6.289653 9.411764 12.242455 6.027516 7.950498 30 C 6.757455 10.306469 13.428882 7.223437 8.924643 31 C 8.191469 11.705113 14.694254 8.461693 10.185208 32 H 2.791069 2.394226 6.061526 3.303417 4.044070 33 H 3.269972 3.867565 7.411385 2.534284 2.078943 34 H 3.209273 2.280919 6.431644 3.349234 2.061067 35 H 4.397440 4.980272 6.914907 2.501696 5.187878 36 H 4.821220 3.973552 5.437005 3.109107 5.134316 37 H 3.894874 4.690122 7.066009 3.832069 5.915816 38 H 5.159936 4.537408 6.326985 0.973331 2.547001 39 H 6.416317 4.488973 4.495267 2.346423 3.915078 40 H 6.945650 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430028 42 H 5.669811 2.958621 5.834449 4.872426 2.128915 43 H 2.452484 6.809006 11.083064 6.082781 6.621413 44 H 7.964777 5.990650 6.595631 4.684771 3.126946 45 H 4.427668 8.699767 12.636815 6.990861 8.063896 46 H 4.900808 7.421563 10.094476 3.914713 6.097534 47 H 6.778661 10.862125 14.497744 8.467713 9.786816 48 H 7.115450 9.888911 12.361822 6.193131 8.263700 6 7 8 9 10 6 N 0.000000 7 N 5.219744 0.000000 8 N 7.042088 2.254249 0.000000 9 N 7.613453 10.939182 13.027088 0.000000 10 C 3.209974 2.970125 4.411986 10.365827 0.000000 11 C 2.487135 4.469431 5.834299 10.043272 1.555770 12 C 3.581027 2.426866 3.601457 10.440381 1.547696 13 C 4.646241 3.295227 4.151513 11.791670 1.531796 14 C 2.990731 5.401147 6.896873 10.057707 2.546041 15 C 1.295568 4.944876 6.472718 8.867892 2.533826 16 C 5.512212 4.080335 4.239043 12.904004 2.561977 17 C 5.450280 3.625335 4.532022 12.157361 2.550762 18 C 1.380407 6.091758 7.842422 6.862885 4.402048 19 C 6.838120 4.971759 4.699941 14.195388 3.854831 20 C 6.787463 4.593967 4.967218 13.508897 3.841881 21 C 6.092476 2.198801 1.321991 12.494363 3.526312 22 C 2.315316 6.488849 7.938739 7.763519 4.758419 23 C 7.360702 5.161068 5.025314 14.443274 4.321192 24 C 2.459640 6.863819 8.777043 5.388014 5.521771 25 C 6.526678 1.322102 1.355286 12.090014 4.072606 26 C 3.738960 8.063219 9.888724 4.831451 6.811528 27 C 2.839499 6.681226 8.776662 4.833391 5.579616 28 C 4.876656 8.952079 10.866414 3.508777 7.915590 29 C 4.223780 7.725899 9.861821 3.509797 6.879861 30 C 5.069494 8.800655 10.853551 2.596070 7.944427 31 C 6.473673 9.958463 12.036947 1.157859 9.274120 32 H 3.328333 4.935349 5.914349 10.939696 2.141182 33 H 3.021890 2.719780 4.205534 9.465284 2.158579 34 H 3.983179 3.302077 3.914870 11.045227 2.200462 35 H 2.745694 5.332778 7.092709 9.261789 2.808154 36 H 4.029902 5.488414 6.788950 11.017019 2.767012 37 H 3.216599 6.408053 7.849740 10.085578 3.494075 38 H 3.793331 2.056060 4.155119 9.725351 1.936520 39 H 5.212224 3.584635 4.916236 11.443643 2.722620 40 H 7.580834 5.773859 5.178978 15.045219 4.715652 41 H 7.524696 5.210711 5.614639 13.910548 4.717539 42 H 6.390509 3.226154 2.154150 13.049883 3.916047 43 H 3.357918 7.318838 8.664977 7.727050 5.768921 44 H 7.261558 2.101835 2.150317 12.339790 4.910943 45 H 4.091783 8.458303 10.125523 5.636077 7.098627 46 H 2.465295 5.913443 8.071764 5.653778 4.793364 47 H 5.842048 9.910640 11.762602 3.486958 8.898049 48 H 4.859220 7.871309 10.070775 3.488245 7.212969 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851136 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887162 18 C 3.670317 4.413642 5.877776 4.268769 2.216170 19 C 4.441952 4.372847 2.449436 4.864483 5.826602 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797962 2.528503 3.431332 6.004334 5.389252 22 C 3.914220 4.497970 6.158661 4.777201 2.434920 23 C 5.055963 5.075967 2.789396 5.168412 6.510609 24 C 4.938171 5.557766 7.015995 5.309524 3.584436 25 C 5.598200 3.472857 4.011142 6.515065 6.178058 26 C 6.158357 6.705436 8.313992 6.566679 4.720272 27 C 5.220252 5.804146 7.018281 5.359131 4.124488 28 C 7.352382 7.842389 9.418101 7.639661 5.970771 29 C 6.583360 7.084714 8.291893 6.625526 5.510184 30 C 7.534127 8.007033 9.407921 7.664492 6.299917 31 C 8.917967 9.344232 10.716227 8.976301 7.720203 32 H 1.095212 2.810894 2.639346 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638500 34 H 2.721006 1.089966 2.898343 4.204259 3.024638 35 H 2.159029 4.166128 3.517006 1.090422 2.733232 36 H 2.170126 4.240025 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761482 3.748610 39 H 3.728869 3.918104 2.132587 3.568128 4.905854 40 H 5.161323 5.044254 3.425975 5.658809 6.477108 41 H 5.600211 5.738210 3.423518 5.337439 6.997305 42 H 4.941259 2.861602 3.750801 6.231778 5.522244 43 H 4.949313 5.355845 7.154961 5.826334 3.494613 44 H 6.457984 4.455882 4.798667 7.242047 7.036864 45 H 6.334411 6.879480 8.581718 6.861519 4.839896 46 H 4.572989 5.191877 6.165004 4.615422 3.722021 47 H 8.290744 8.752490 10.406913 8.609168 6.866852 48 H 7.054386 7.520101 8.542423 6.965562 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767124 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391966 8.106087 2.427626 0.000000 21 C 3.398104 4.190182 6.857576 4.126815 4.810244 22 C 6.645750 7.245275 1.368253 8.000834 8.518335 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744992 1.475048 9.253368 9.116279 25 C 4.530523 4.160757 7.376259 5.128560 4.793548 26 C 9.120737 9.105971 2.508360 10.482701 10.472960 27 C 8.091325 7.513284 2.483405 9.388938 8.886507 28 C 10.315657 10.099413 3.779042 11.669335 11.478144 29 C 9.414287 8.684330 3.762843 10.693726 10.045168 30 C 10.446913 9.911030 4.266839 11.764987 11.284584 31 C 11.800703 11.136587 5.705034 13.103481 12.499009 32 H 2.764792 3.838779 4.315549 3.982453 4.802757 33 H 4.122620 4.471434 3.646396 5.449180 5.723257 34 H 2.942623 4.212120 4.664349 4.231379 5.212357 35 H 4.562677 3.779961 4.065107 5.580946 4.942156 36 H 3.396562 2.952244 5.333821 4.171879 3.800953 37 H 4.583016 4.585399 4.292710 5.540184 5.537591 38 H 3.965333 2.860466 4.912194 5.016834 4.174284 39 H 3.354143 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870414 3.399835 1.083183 42 H 3.330066 4.696274 7.080713 3.993451 5.207708 43 H 7.560503 8.280078 2.212983 8.906817 9.541341 44 H 5.405003 4.680730 8.118807 5.875289 5.197062 45 H 9.245213 9.498275 2.735608 10.610022 10.839682 46 H 7.320738 6.546665 2.670844 8.573804 7.909273 47 H 11.252717 11.133487 4.656009 12.615134 12.510766 48 H 9.753011 8.767705 4.633070 10.977110 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758942 8.821418 0.000000 24 C 7.918244 2.537395 9.766435 0.000000 25 C 2.090236 7.695697 5.221105 8.150201 0.000000 26 C 9.003300 3.025031 11.070235 1.401045 9.316669 27 C 8.078689 3.766083 9.710879 1.400617 7.961628 28 C 10.076459 4.406670 12.172455 2.421670 10.187035 29 C 9.257147 4.947791 10.945544 2.421382 8.959924 30 C 10.190591 5.204649 12.115775 2.791945 10.024444 31 C 11.451378 6.618718 13.392892 4.230155 11.141285 32 H 4.771641 4.231919 4.832363 5.696926 5.925476 33 H 3.247461 3.810810 6.103121 4.673994 3.887818 34 H 2.644019 4.430028 5.190935 5.953034 4.134143 35 H 6.319816 4.864815 5.706895 4.855055 6.508478 36 H 5.987924 5.799210 4.310917 6.371324 6.459729 37 H 6.876797 4.681377 5.933981 5.332514 7.535322 38 H 3.771935 5.618738 5.064297 5.613402 3.253631 39 H 4.686730 7.215966 3.373129 7.353761 4.248609 40 H 4.576614 8.516315 2.162656 9.981164 5.824619 41 H 5.648949 9.387085 2.140922 9.782579 5.311069 42 H 1.081176 6.848193 4.882658 8.255996 3.151150 43 H 7.545265 1.079838 9.791166 2.941998 8.480701 44 H 3.134362 8.546840 5.754874 8.764147 1.080414 45 H 9.151657 2.730039 11.315506 2.161487 9.687216 46 H 7.431356 4.028061 8.798814 2.145880 7.198021 47 H 10.952564 5.071795 13.167728 3.406368 11.125261 48 H 9.584241 5.889890 11.097363 3.406282 9.061057 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806711 6.148979 8.075964 7.527897 8.390402 33 H 5.777797 4.945472 6.873889 6.188676 7.049762 34 H 6.985774 6.416577 8.216157 7.736935 8.546375 35 H 6.174920 4.652134 7.114110 5.834875 6.967768 36 H 7.647730 6.341340 8.703478 7.575762 8.671474 37 H 6.463178 5.534363 7.556063 6.774719 7.691187 38 H 6.953271 5.251545 7.813062 6.339573 7.545559 39 H 8.744622 6.943000 9.630130 8.022095 9.308758 40 H 11.152239 10.223592 12.387283 11.555206 12.571289 41 H 11.163641 9.422907 12.095384 10.502761 11.794626 42 H 9.271237 8.578518 10.424424 9.811994 10.669350 43 H 2.918945 4.303503 4.249721 5.302173 5.278865 44 H 9.937103 8.431498 10.706414 9.320401 10.423677 45 H 1.084642 3.403610 2.134419 3.874566 3.386477 46 H 3.393782 1.083648 3.874752 2.149636 3.395456 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374574 3.334598 0.000000 34 H 9.924536 2.566974 1.782948 0.000000 35 H 8.216342 3.061723 4.256667 4.694778 0.000000 36 H 9.955430 2.505353 4.743360 4.526527 1.777875 37 H 9.003782 2.489529 4.906079 4.832812 1.774882 38 H 8.724931 4.038435 2.560077 3.504351 3.444075 39 H 10.465604 4.291180 4.512844 4.671382 3.443191 40 H 13.936271 4.519380 6.127594 4.697639 6.468630 41 H 12.945111 5.776044 6.578451 6.220290 5.492443 42 H 11.977062 4.679784 3.639202 2.536350 6.705825 43 H 6.621333 5.168725 4.626614 5.191913 5.927373 44 H 11.452042 6.865458 4.777049 5.185850 7.122937 45 H 4.587882 6.828357 5.987941 6.993100 6.630858 46 H 4.602632 5.585710 4.437856 5.914398 3.810855 47 H 2.673018 8.952847 7.771379 9.058189 8.129138 48 H 2.673021 8.063389 6.672023 8.275854 6.063499 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797243 0.000000 39 H 3.077631 4.621778 2.399860 0.000000 40 H 4.995289 6.212451 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735080 2.503623 4.296627 42 H 6.210643 6.993532 4.582499 5.349880 4.205973 43 H 6.844194 5.659195 6.596702 8.270915 9.355831 44 H 7.145240 8.296228 3.771423 4.611077 6.599777 45 H 7.949094 6.662920 7.476431 9.249018 11.191680 46 H 5.522571 4.942984 4.327327 5.919797 9.460135 47 H 9.684790 8.462185 8.848565 10.690262 13.295988 48 H 7.829817 7.198062 6.429728 8.000173 11.895228 41 42 43 44 45 41 H 0.000000 42 H 6.132292 0.000000 43 H 10.429061 7.498148 0.000000 44 H 5.515667 4.167305 9.335113 0.000000 45 H 11.601645 9.297487 2.271382 10.386942 0.000000 46 H 8.400219 7.998650 4.771097 7.636610 4.294261 47 H 13.148873 11.253755 4.707458 11.654958 2.462721 48 H 10.447383 10.230032 6.321843 9.306635 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618526 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4459874438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3359 2942. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000483 -0.000003073 -0.000001813 2 9 0.000000268 -0.000002410 -0.000000557 3 9 -0.000000099 0.000001231 -0.000000292 4 8 -0.000000179 0.000001418 0.000000551 5 7 -0.000000033 -0.000001085 0.000002775 6 7 0.000000330 -0.000000141 -0.000001436 7 7 -0.000000304 0.000000234 0.000003696 8 7 -0.000000286 -0.000001258 0.000004724 9 7 -0.000000189 0.000002751 0.000000071 10 6 -0.000000038 0.000000033 0.000000076 11 6 0.000000095 -0.000000455 -0.000001734 12 6 0.000000009 -0.000001358 0.000001283 13 6 -0.000000015 0.000000338 -0.000000059 14 6 0.000000050 0.000001027 -0.000002812 15 6 0.000000056 -0.000001145 -0.000001480 16 6 0.000000107 -0.000000874 -0.000000369 17 6 -0.000000202 0.000001896 0.000000196 18 6 0.000000225 -0.000001159 -0.000001097 19 6 0.000000051 -0.000000626 -0.000000476 20 6 -0.000000193 0.000002226 0.000000132 21 6 0.000000010 -0.000002046 0.000003481 22 6 0.000000354 -0.000002717 -0.000001686 23 6 -0.000000043 0.000000958 -0.000000202 24 6 0.000000073 -0.000000301 -0.000000991 25 6 -0.000000190 0.000000111 0.000004768 26 6 0.000000190 -0.000001163 -0.000001275 27 6 -0.000000089 0.000001358 -0.000000470 28 6 0.000000113 -0.000000330 -0.000001120 29 6 -0.000000081 0.000002142 -0.000000144 30 6 0.000000012 0.000001294 -0.000000455 31 6 -0.000000443 0.000002010 -0.000000012 32 1 0.000000259 -0.000001419 -0.000002105 33 1 0.000000042 -0.000001403 0.000001532 34 1 0.000000193 -0.000002578 0.000000819 35 1 -0.000000014 0.000002005 -0.000002403 36 1 0.000000048 0.000001484 -0.000002887 37 1 0.000000205 0.000000654 -0.000004025 38 1 -0.000000243 0.000001532 0.000001743 39 1 -0.000000310 0.000002867 0.000000452 40 1 0.000000195 -0.000001612 -0.000000700 41 1 -0.000000332 0.000003431 0.000000306 42 1 0.000000094 -0.000003120 0.000002959 43 1 0.000000379 -0.000003698 -0.000001716 44 1 -0.000000477 0.000001030 0.000005750 45 1 0.000000323 -0.000002403 -0.000001749 46 1 -0.000000190 0.000001975 -0.000000303 47 1 0.000000138 -0.000001018 -0.000001187 48 1 -0.000000349 0.000003386 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000075 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.50D-11 DEPred=-3.34D-12 R=-7.49D+00 Trust test=-7.49D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.27957239D-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: 0.17093 0.82907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 0.00000 -0.00000 3.13362 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.089528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560129 2.611998 2 9 0 -3.552218 -0.911063 1.745648 3 9 0 -6.943066 -0.983037 -1.477836 4 8 0 -0.785008 0.298159 -1.230213 5 7 0 -2.193000 2.003637 0.779050 6 7 0 1.566535 -1.041455 0.239801 7 7 0 -1.985888 2.739955 -0.331994 8 7 0 -3.815963 3.469101 0.763820 9 7 0 8.688787 0.796540 -1.724878 10 6 0 -1.505403 -0.183536 -0.122283 11 6 0 -0.868993 -1.543424 0.285277 12 6 0 -1.379026 0.831666 1.039076 13 6 0 -2.976900 -0.398778 -0.489390 14 6 0 -0.780936 -2.493016 -0.912077 15 6 0 0.495681 -1.356659 0.897383 16 6 0 -3.934030 -0.757225 0.457696 17 6 0 -3.423574 -0.245628 -1.802507 18 6 0 2.664848 -0.936497 1.069390 19 6 0 -5.270648 -0.959338 0.161941 20 6 0 -4.756591 -0.439889 -2.153073 21 6 0 -3.293497 2.441115 1.410297 22 6 0 2.410085 -1.179597 2.391552 23 6 0 -5.655591 -0.793372 -1.159942 24 6 0 3.969126 -0.574432 0.483270 25 6 0 -2.982726 3.607696 -0.296043 26 6 0 5.153921 -0.667962 1.225186 27 6 0 4.027215 -0.127174 -0.842744 28 6 0 6.370069 -0.314230 0.662853 29 6 0 5.239232 0.227536 -1.415879 30 6 0 6.414223 0.135979 -0.662054 31 6 0 7.674205 0.501920 -1.251106 32 1 0 -1.523717 -1.975482 1.049575 33 1 0 -0.333134 1.138589 1.117570 34 1 0 -1.706406 0.406835 1.987952 35 1 0 -0.117198 -2.072635 -1.668220 36 1 0 -1.769022 -2.648642 -1.351148 37 1 0 -0.384571 -3.459299 -0.593101 38 1 0 -1.019292 1.235635 -1.346931 39 1 0 -2.698127 0.024386 -2.560898 40 1 0 -5.980151 -1.232988 0.932541 41 1 0 -5.100860 -0.321980 -3.173299 42 1 0 -3.660562 1.989006 2.321232 43 1 0 3.088544 -1.148510 3.231062 44 1 0 -3.105069 4.364428 -1.057412 45 1 0 5.132266 -1.031598 2.246826 46 1 0 3.108929 -0.060111 -1.414185 47 1 0 7.285536 -0.389682 1.238674 48 1 0 5.282116 0.576001 -2.441678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536135 4.239743 6.294796 0.000000 5 N 4.972918 3.358164 6.047882 2.988015 0.000000 6 N 2.561387 5.337248 8.681417 3.079815 4.868006 7 N 5.886496 4.483294 6.304541 2.865532 1.348880 8 N 7.040610 4.496598 5.884329 4.818478 2.186739 9 N 9.346855 12.837550 15.734763 9.499783 11.231208 10 C 3.803247 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119658 6.349564 2.386460 3.818173 12 C 3.568431 2.873868 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827549 14 C 3.954439 4.152840 6.369612 2.809249 5.007366 15 C 1.745486 4.159760 7.817686 2.984167 4.305183 16 C 5.219137 1.352134 3.584909 3.725481 3.279758 17 C 6.216638 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253790 9.939946 4.325974 5.685717 19 C 6.529119 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597843 21 C 5.815121 3.378831 5.778017 4.225762 1.341996 22 C 1.715946 6.003196 10.123845 5.050699 5.824220 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982024 7.633972 11.094540 5.128277 6.686234 25 C 7.007652 4.991193 6.177035 4.081137 2.086264 26 C 4.701166 8.725070 12.399302 6.498711 7.830308 27 C 4.971844 8.047488 11.021928 4.846497 6.772123 28 C 6.076209 9.999023 13.500719 7.426564 8.871988 29 C 6.289653 9.411762 12.242455 6.027515 7.950492 30 C 6.757455 10.306468 13.428882 7.223437 8.924642 31 C 8.191469 11.705112 14.694255 8.461693 10.185207 32 H 2.791069 2.394226 6.061526 3.303417 4.044071 33 H 3.269973 3.867565 7.411385 2.534284 2.078943 34 H 3.209273 2.280919 6.431644 3.349234 2.061067 35 H 4.397440 4.980272 6.914907 2.501696 5.187877 36 H 4.821220 3.973552 5.437005 3.109107 5.134316 37 H 3.894874 4.690122 7.066009 3.832069 5.915816 38 H 5.159936 4.537409 6.326985 0.973331 2.547000 39 H 6.416317 4.488973 4.495267 2.346423 3.915078 40 H 6.945649 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430028 42 H 5.669811 2.958621 5.834448 4.872426 2.128915 43 H 2.452484 6.809006 11.083063 6.082781 6.621412 44 H 7.964778 5.990651 6.595631 4.684771 3.126946 45 H 4.427668 8.699768 12.636815 6.990864 8.063904 46 H 4.900807 7.421560 10.094476 3.914709 6.097523 47 H 6.778661 10.862126 14.497745 8.467715 9.786821 48 H 7.115449 9.888909 12.361822 6.193128 8.263691 6 7 8 9 10 6 N 0.000000 7 N 5.219743 0.000000 8 N 7.042088 2.254249 0.000000 9 N 7.613453 10.939181 13.027086 0.000000 10 C 3.209974 2.970125 4.411986 10.365827 0.000000 11 C 2.487134 4.469431 5.834299 10.043272 1.555770 12 C 3.581027 2.426866 3.601457 10.440380 1.547696 13 C 4.646241 3.295228 4.151512 11.791670 1.531796 14 C 2.990731 5.401147 6.896873 10.057708 2.546041 15 C 1.295568 4.944876 6.472718 8.867892 2.533826 16 C 5.512212 4.080335 4.239043 12.904004 2.561977 17 C 5.450280 3.625335 4.532021 12.157362 2.550762 18 C 1.380407 6.091758 7.842422 6.862885 4.402048 19 C 6.838120 4.971759 4.699940 14.195388 3.854831 20 C 6.787463 4.593967 4.967217 13.508897 3.841881 21 C 6.092476 2.198801 1.321991 12.494362 3.526312 22 C 2.315316 6.488849 7.938739 7.763518 4.758419 23 C 7.360702 5.161068 5.025313 14.443274 4.321192 24 C 2.459640 6.863818 8.777042 5.388014 5.521771 25 C 6.526677 1.322102 1.355286 12.090012 4.072606 26 C 3.738959 8.063224 9.888729 4.831451 6.811530 27 C 2.839500 6.681219 8.776655 4.833391 5.579614 28 C 4.876656 8.952083 10.866418 3.508777 7.915591 29 C 4.223780 7.725892 9.861815 3.509797 6.879860 30 C 5.069494 8.800653 10.853549 2.596070 7.944427 31 C 6.473673 9.958462 12.036945 1.157859 9.274120 32 H 3.328333 4.935350 5.914349 10.939696 2.141182 33 H 3.021889 2.719780 4.205535 9.465283 2.158579 34 H 3.983179 3.302077 3.914870 11.045226 2.200462 35 H 2.745694 5.332778 7.092708 9.261790 2.808154 36 H 4.029902 5.488414 6.788950 11.017020 2.767012 37 H 3.216599 6.408053 7.849740 10.085579 3.494075 38 H 3.793331 2.056060 4.155118 9.725351 1.936520 39 H 5.212224 3.584635 4.916235 11.443644 2.722620 40 H 7.580834 5.773860 5.178978 15.045218 4.715652 41 H 7.524696 5.210711 5.614638 13.910549 4.717539 42 H 6.390508 3.226154 2.154150 13.049882 3.916046 43 H 3.357918 7.318838 8.664977 7.727049 5.768921 44 H 7.261557 2.101835 2.150317 12.339788 4.910943 45 H 4.091782 8.458311 10.125532 5.636077 7.098629 46 H 2.465296 5.913431 8.071751 5.653778 4.793360 47 H 5.842048 9.910647 11.762609 3.486958 8.898050 48 H 4.859221 7.871298 10.070764 3.488245 7.212967 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851136 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887162 18 C 3.670317 4.413642 5.877776 4.268769 2.216170 19 C 4.441952 4.372846 2.449436 4.864483 5.826602 20 C 4.719826 4.818155 2.436562 4.643408 6.142647 21 C 4.797962 2.528503 3.431332 6.004334 5.389252 22 C 3.914220 4.497970 6.158661 4.777201 2.434920 23 C 5.055963 5.075967 2.789396 5.168413 6.510609 24 C 4.938171 5.557765 7.015995 5.309524 3.584436 25 C 5.598200 3.472857 4.011142 6.515064 6.178058 26 C 6.158357 6.705439 8.313993 6.566677 4.720271 27 C 5.220253 5.804141 7.018280 5.359135 4.124488 28 C 7.352381 7.842391 9.418102 7.639659 5.970771 29 C 6.583361 7.084710 8.291893 6.625530 5.510184 30 C 7.534127 8.007032 9.407921 7.664492 6.299917 31 C 8.917967 9.344231 10.716227 8.976302 7.720203 32 H 1.095212 2.810894 2.639346 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638500 34 H 2.721006 1.089966 2.898343 4.204259 3.024638 35 H 2.159029 4.166128 3.517006 1.090422 2.733232 36 H 2.170126 4.240025 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761482 3.748610 39 H 3.728870 3.918104 2.132587 3.568129 4.905854 40 H 5.161323 5.044254 3.425975 5.658809 6.477108 41 H 5.600211 5.738210 3.423518 5.337440 6.997305 42 H 4.941259 2.861602 3.750801 6.231778 5.522244 43 H 4.949314 5.355845 7.154961 5.826334 3.494613 44 H 6.457984 4.455882 4.798667 7.242047 7.036864 45 H 6.334410 6.879486 8.581719 6.861513 4.839894 46 H 4.572991 5.191868 6.165002 4.615429 3.722022 47 H 8.290743 8.752494 10.406915 8.609164 6.866851 48 H 7.054387 7.520094 8.542421 6.965568 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767125 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398104 4.190182 6.857576 4.126815 4.810243 22 C 6.645750 7.245275 1.368253 8.000834 8.518335 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744992 1.475048 9.253368 9.116279 25 C 4.530523 4.160756 7.376259 5.128561 4.793548 26 C 9.120738 9.105971 2.508360 10.482702 10.472961 27 C 8.091324 7.513284 2.483405 9.388937 8.886507 28 C 10.315658 10.099414 3.779042 11.669335 11.478145 29 C 9.414286 8.684330 3.762843 10.693726 10.045168 30 C 10.446913 9.911030 4.266839 11.764986 11.284585 31 C 11.800702 11.136588 5.705033 13.103481 12.499010 32 H 2.764792 3.838779 4.315549 3.982453 4.802757 33 H 4.122620 4.471434 3.646396 5.449180 5.723257 34 H 2.942623 4.212120 4.664349 4.231379 5.212357 35 H 4.562677 3.779961 4.065107 5.580947 4.942156 36 H 3.396562 2.952244 5.333821 4.171879 3.800953 37 H 4.583016 4.585399 4.292710 5.540185 5.537591 38 H 3.965333 2.860466 4.912194 5.016834 4.174285 39 H 3.354143 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330066 4.696273 7.080713 3.993451 5.207707 43 H 7.560503 8.280078 2.212983 8.906817 9.541341 44 H 5.405003 4.680729 8.118807 5.875290 5.197062 45 H 9.245214 9.498276 2.735608 10.610023 10.839683 46 H 7.320736 6.546664 2.670844 8.573803 7.909272 47 H 11.252718 11.133489 4.656009 12.615134 12.510767 48 H 9.753010 8.767705 4.633070 10.977109 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758942 8.821418 0.000000 24 C 7.918244 2.537395 9.766435 0.000000 25 C 2.090236 7.695697 5.221105 8.150201 0.000000 26 C 9.003304 3.025032 11.070236 1.401045 9.316674 27 C 8.078683 3.766082 9.710879 1.400617 7.961621 28 C 10.076463 4.406670 12.172455 2.421670 10.187039 29 C 9.257141 4.947790 10.945544 2.421382 8.959917 30 C 10.190590 5.204649 12.115775 2.791944 10.024443 31 C 11.451377 6.618718 13.392893 4.230155 11.141283 32 H 4.771642 4.231919 4.832363 5.696926 5.925476 33 H 3.247462 3.810810 6.103121 4.673994 3.887818 34 H 2.644019 4.430029 5.190934 5.953033 4.134143 35 H 6.319816 4.864815 5.706896 4.855055 6.508478 36 H 5.987924 5.799210 4.310917 6.371324 6.459729 37 H 6.876797 4.681377 5.933981 5.332514 7.535322 38 H 3.771935 5.618739 5.064298 5.613402 3.253631 39 H 4.686729 7.215966 3.373129 7.353761 4.248609 40 H 4.576614 8.516315 2.162656 9.981164 5.824619 41 H 5.648948 9.387085 2.140922 9.782580 5.311069 42 H 1.081176 6.848193 4.882657 8.255995 3.151150 43 H 7.545265 1.079838 9.791166 2.941997 8.480701 44 H 3.134362 8.546840 5.754874 8.764146 1.080414 45 H 9.151666 2.730040 11.315506 2.161486 9.687225 46 H 7.431345 4.028060 8.798814 2.145880 7.198008 47 H 10.952570 5.071796 13.167729 3.406368 11.125268 48 H 9.584231 5.889889 11.097363 3.406282 9.061045 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806710 6.148980 8.075963 7.527897 8.390402 33 H 5.777801 4.945466 6.873892 6.188671 7.049761 34 H 6.985777 6.416573 8.216159 7.736931 8.546374 35 H 6.174917 4.652138 7.114108 5.834879 6.967769 36 H 7.647727 6.341344 8.703476 7.575765 8.671474 37 H 6.463174 5.534368 7.556060 6.774724 7.691188 38 H 6.953274 5.251541 7.813064 6.339569 7.545558 39 H 8.744623 6.943000 9.630131 8.022096 9.308759 40 H 11.152240 10.223591 12.387283 11.555205 12.571289 41 H 11.163642 9.422907 12.095385 10.502761 11.794627 42 H 9.271241 8.578513 10.424428 9.811988 10.669349 43 H 2.918946 4.303501 4.249721 5.302171 5.278864 44 H 9.937108 8.431491 10.706418 9.320393 10.423675 45 H 1.084642 3.403610 2.134419 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374572 3.334599 0.000000 34 H 9.924535 2.566974 1.782948 0.000000 35 H 8.216343 3.061723 4.256667 4.694778 0.000000 36 H 9.955430 2.505353 4.743360 4.526527 1.777875 37 H 9.003783 2.489529 4.906079 4.832812 1.774882 38 H 8.724931 4.038435 2.560076 3.504351 3.444074 39 H 10.465605 4.291180 4.512844 4.671382 3.443191 40 H 13.936271 4.519380 6.127594 4.697639 6.468630 41 H 12.945112 5.776044 6.578451 6.220290 5.492444 42 H 11.977061 4.679784 3.639202 2.536350 6.705825 43 H 6.621332 5.168725 4.626614 5.191913 5.927373 44 H 11.452040 6.865458 4.777049 5.185850 7.122937 45 H 4.587882 6.828355 5.987949 6.993106 6.630853 46 H 4.602632 5.585711 4.437845 5.914391 3.810863 47 H 2.673018 8.952846 7.771384 9.058193 8.129135 48 H 2.673021 8.063391 6.672015 8.275848 6.063505 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797242 0.000000 39 H 3.077631 4.621778 2.399860 0.000000 40 H 4.995289 6.212452 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735080 2.503623 4.296627 42 H 6.210643 6.993532 4.582499 5.349879 4.205972 43 H 6.844194 5.659195 6.596702 8.270915 9.355830 44 H 7.145240 8.296227 3.771423 4.611077 6.599778 45 H 7.949089 6.662912 7.476436 9.249019 11.191680 46 H 5.522578 4.942995 4.327319 5.919796 9.460134 47 H 9.684787 8.462179 8.848568 10.690263 13.295989 48 H 7.829823 7.198070 6.429722 8.000173 11.895227 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429061 7.498149 0.000000 44 H 5.515666 4.167305 9.335112 0.000000 45 H 11.601645 9.297495 2.271385 10.386951 0.000000 46 H 8.400219 7.998639 4.771095 7.636596 4.294261 47 H 13.148874 11.253762 4.707459 11.654966 2.462721 48 H 10.447383 10.230024 6.321841 9.306623 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460267787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000479 -0.000003108 -0.000001827 2 9 0.000000258 -0.000002418 -0.000000579 3 9 -0.000000100 0.000001233 -0.000000297 4 8 -0.000000165 0.000001431 0.000000556 5 7 -0.000000055 -0.000001080 0.000002735 6 7 0.000000294 -0.000000152 -0.000001421 7 7 -0.000000276 0.000000232 0.000003748 8 7 -0.000000270 -0.000001190 0.000004763 9 7 -0.000000161 0.000002756 0.000000055 10 6 -0.000000044 0.000000034 0.000000071 11 6 0.000000096 -0.000000455 -0.000001713 12 6 0.000000013 -0.000001342 0.000001289 13 6 -0.000000025 0.000000334 -0.000000060 14 6 0.000000057 0.000001025 -0.000002812 15 6 0.000000080 -0.000001112 -0.000001486 16 6 0.000000110 -0.000000873 -0.000000364 17 6 -0.000000186 0.000001898 0.000000214 18 6 0.000000192 -0.000001151 -0.000001145 19 6 0.000000078 -0.000000629 -0.000000455 20 6 -0.000000203 0.000002229 0.000000127 21 6 0.000000027 -0.000002092 0.000003466 22 6 0.000000343 -0.000002714 -0.000001656 23 6 -0.000000055 0.000000955 -0.000000207 24 6 0.000000053 -0.000000306 -0.000001003 25 6 -0.000000227 0.000000067 0.000004740 26 6 0.000000258 -0.000001090 -0.000001241 27 6 -0.000000055 0.000001312 -0.000000545 28 6 0.000000121 -0.000000224 -0.000001228 29 6 0.000000059 0.000002069 -0.000000094 30 6 0.000000079 0.000001312 -0.000000502 31 6 -0.000000668 0.000001950 0.000000095 32 1 0.000000263 -0.000001415 -0.000002108 33 1 0.000000032 -0.000001410 0.000001533 34 1 0.000000196 -0.000002575 0.000000810 35 1 -0.000000017 0.000002004 -0.000002401 36 1 0.000000048 0.000001485 -0.000002889 37 1 0.000000202 0.000000656 -0.000004025 38 1 -0.000000246 0.000001522 0.000001738 39 1 -0.000000310 0.000002871 0.000000451 40 1 0.000000192 -0.000001614 -0.000000705 41 1 -0.000000335 0.000003434 0.000000303 42 1 0.000000090 -0.000003118 0.000002958 43 1 0.000000393 -0.000003702 -0.000001693 44 1 -0.000000472 0.000001036 0.000005750 45 1 0.000000308 -0.000002348 -0.000001712 46 1 -0.000000190 0.000001919 -0.000000314 47 1 0.000000099 -0.000000964 -0.000001167 48 1 -0.000000360 0.000003317 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000045 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= -4.46D-11 DEPred=-1.09D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.14501319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80073 0.19927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 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1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 -0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 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-0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D86 -3.12600 -0.00000 -0.00000 -0.00000 -0.00000 -3.12601 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D89 -2.95440 -0.00000 -0.00000 -0.00000 -0.00000 -2.95441 D90 0.18737 -0.00000 -0.00000 -0.00000 -0.00000 0.18736 D91 0.19606 -0.00000 -0.00000 -0.00000 -0.00000 0.19606 D92 -2.94535 -0.00000 -0.00000 -0.00000 -0.00000 -2.94536 D93 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 -0.00000 -0.00000 -3.13299 D102 0.02233 -0.00000 -0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D105 3.13464 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00438 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 0.00000 -0.00000 -0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.152972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560123 2.611999 2 9 0 -3.552218 -0.911065 1.745647 3 9 0 -6.943064 -0.983039 -1.477840 4 8 0 -0.785008 0.298165 -1.230210 5 7 0 -2.193005 2.003638 0.779054 6 7 0 1.566537 -1.041453 0.239802 7 7 0 -1.985893 2.739957 -0.331989 8 7 0 -3.815974 3.469094 0.763820 9 7 0 8.688791 0.796527 -1.724882 10 6 0 -1.505403 -0.183532 -0.122282 11 6 0 -0.868992 -1.543420 0.285277 12 6 0 -1.379028 0.831669 1.039079 13 6 0 -2.976899 -0.398777 -0.489390 14 6 0 -0.780934 -2.493011 -0.912078 15 6 0 0.495682 -1.356655 0.897383 16 6 0 -3.934029 -0.757226 0.457695 17 6 0 -3.423573 -0.245626 -1.802507 18 6 0 2.664850 -0.936494 1.069390 19 6 0 -5.270647 -0.959340 0.161938 20 6 0 -4.756589 -0.439887 -2.153074 21 6 0 -3.293505 2.441110 1.410299 22 6 0 2.410086 -1.179592 2.391553 23 6 0 -5.655590 -0.793373 -1.159944 24 6 0 3.969128 -0.574432 0.483270 25 6 0 -2.982735 3.607694 -0.296039 26 6 0 5.153923 -0.667960 1.225186 27 6 0 4.027218 -0.127179 -0.842746 28 6 0 6.370071 -0.314230 0.662852 29 6 0 5.239236 0.227528 -1.415882 30 6 0 6.414226 0.135972 -0.662056 31 6 0 7.674208 0.501910 -1.251109 32 1 0 -1.523716 -1.975479 1.049575 33 1 0 -0.333137 1.138593 1.117573 34 1 0 -1.706407 0.406835 1.987954 35 1 0 -0.117197 -2.072629 -1.668220 36 1 0 -1.769020 -2.648639 -1.351148 37 1 0 -0.384567 -3.459294 -0.593102 38 1 0 -1.019293 1.235641 -1.346927 39 1 0 -2.698126 0.024391 -2.560897 40 1 0 -5.980150 -1.232992 0.932537 41 1 0 -5.100857 -0.321978 -3.173301 42 1 0 -3.660571 1.988999 2.321232 43 1 0 3.088545 -1.148506 3.231062 44 1 0 -3.105079 4.364426 -1.057409 45 1 0 5.132267 -1.031592 2.246828 46 1 0 3.108932 -0.060118 -1.414188 47 1 0 7.285537 -0.389681 1.238674 48 1 0 5.282120 0.575988 -2.441682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536134 4.239743 6.294796 0.000000 5 N 4.972917 3.358163 6.047881 2.988015 0.000000 6 N 2.561387 5.337249 8.681417 3.079817 4.868010 7 N 5.886494 4.483293 6.304540 2.865532 1.348880 8 N 7.040609 4.496593 5.884320 4.818476 2.186739 9 N 9.346855 12.837552 15.734763 9.499785 11.231219 10 C 3.803247 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119657 6.349564 2.386460 3.818173 12 C 3.568429 2.873868 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827549 14 C 3.954440 4.152839 6.369611 2.809251 5.007366 15 C 1.745487 4.159760 7.817686 2.984166 4.305184 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216638 3.612307 3.610541 2.754135 3.638398 18 C 2.535675 6.253791 9.939947 4.325975 5.685721 19 C 6.529120 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815120 3.378827 5.778012 4.225761 1.341996 22 C 1.715946 6.003197 10.123845 5.050699 5.824221 23 C 7.474331 3.588939 1.339634 4.991890 4.855149 24 C 3.982024 7.633974 11.094541 5.128279 6.686240 25 C 7.007651 4.991190 6.177029 4.081135 2.086264 26 C 4.701166 8.725072 12.399303 6.498712 7.830314 27 C 4.971844 8.047491 11.021929 4.846500 6.772133 28 C 6.076209 9.999025 13.500720 7.426565 8.871995 29 C 6.289652 9.411765 12.242456 6.027518 7.950504 30 C 6.757455 10.306471 13.428882 7.223439 8.924651 31 C 8.191468 11.705115 14.694255 8.461695 10.185217 32 H 2.791070 2.394226 6.061526 3.303417 4.044069 33 H 3.269971 3.867565 7.411384 2.534283 2.078943 34 H 3.209271 2.280920 6.431645 3.349234 2.061067 35 H 4.397441 4.980270 6.914904 2.501697 5.187878 36 H 4.821221 3.973550 5.437003 3.109109 5.134316 37 H 3.894876 4.690121 7.066008 3.832070 5.915816 38 H 5.159935 4.537408 6.326985 0.973331 2.547001 39 H 6.416316 4.488973 4.495267 2.346423 3.915078 40 H 6.945650 2.580627 2.607603 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430027 42 H 5.669810 2.958616 5.834442 4.872425 2.128915 43 H 2.452484 6.809007 11.083064 6.082780 6.621414 44 H 7.964776 5.990647 6.595625 4.684770 3.126946 45 H 4.427668 8.699770 12.636816 6.990864 8.063906 46 H 4.900807 7.421563 10.094476 3.914713 6.097535 47 H 6.778661 10.862128 14.497745 8.467716 9.786827 48 H 7.115449 9.888912 12.361823 6.193132 8.263704 6 7 8 9 10 6 N 0.000000 7 N 5.219747 0.000000 8 N 7.042092 2.254249 0.000000 9 N 7.613452 10.939193 13.027103 0.000000 10 C 3.209976 2.970124 4.411983 10.365830 0.000000 11 C 2.487135 4.469431 5.834297 10.043271 1.555770 12 C 3.581031 2.426866 3.601457 10.440387 1.547696 13 C 4.646242 3.295227 4.151507 11.791671 1.531796 14 C 2.990731 5.401147 6.896869 10.057703 2.546041 15 C 1.295568 4.944877 6.472718 8.867891 2.533826 16 C 5.512213 4.080334 4.239037 12.904006 2.561977 17 C 5.450281 3.625335 4.532015 12.157362 2.550762 18 C 1.380407 6.091762 7.842427 6.862885 4.402050 19 C 6.838121 4.971758 4.699932 14.195389 3.854831 20 C 6.787464 4.593966 4.967209 13.508898 3.841881 21 C 6.092480 2.198801 1.321991 12.494376 3.526309 22 C 2.315316 6.488851 7.938743 7.763518 4.758419 23 C 7.360703 5.161067 5.025304 14.443275 4.321192 24 C 2.459640 6.863825 8.777051 5.388013 5.521773 25 C 6.526681 1.322102 1.355286 12.090028 4.072603 26 C 3.738959 8.063229 9.888738 4.831451 6.811531 27 C 2.839499 6.681231 8.776668 4.833390 5.579618 28 C 4.876655 8.952090 10.866429 3.508777 7.915593 29 C 4.223780 7.725905 9.861830 3.509796 6.879863 30 C 5.069494 8.800664 10.853563 2.596069 7.944430 31 C 6.473672 9.958473 12.036961 1.157859 9.274122 32 H 3.328333 4.935349 5.914346 10.939695 2.141181 33 H 3.021894 2.719779 4.205536 9.465292 2.158579 34 H 3.983182 3.302077 3.914870 11.045232 2.200462 35 H 2.745694 5.332778 7.092705 9.261786 2.808154 36 H 4.029902 5.488414 6.788945 11.017016 2.767012 37 H 3.216597 6.408053 7.849736 10.085572 3.494075 38 H 3.793334 2.056060 4.155117 9.725357 1.936520 39 H 5.212225 3.584635 4.916230 11.443644 2.722621 40 H 7.580835 5.773859 5.178971 15.045220 4.715652 41 H 7.524696 5.210710 5.614630 13.910548 4.717539 42 H 6.390512 3.226154 2.154151 13.049895 3.916044 43 H 3.357917 7.318839 8.664981 7.727049 5.768921 44 H 7.261561 2.101835 2.150317 12.339805 4.910941 45 H 4.091782 8.458314 10.125538 5.636076 7.098630 46 H 2.465295 5.913443 8.071765 5.653777 4.793364 47 H 5.842047 9.910653 11.762619 3.486958 8.898052 48 H 4.859220 7.871313 10.070781 3.488244 7.212971 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489017 0.000000 16 C 3.168957 3.064413 1.393396 3.851134 4.491657 17 C 3.545278 3.662695 1.395439 3.581500 4.887162 18 C 3.670317 4.413645 5.877777 4.268769 2.216170 19 C 4.441952 4.372847 2.449436 4.864482 5.826602 20 C 4.719826 4.818155 2.436562 4.643406 6.142647 21 C 4.797960 2.528503 3.431328 6.004331 5.389252 22 C 3.914220 4.497971 6.158662 4.777201 2.434920 23 C 5.055962 5.075967 2.789396 5.168411 6.510609 24 C 4.938171 5.557770 7.015997 5.309522 3.584436 25 C 5.598198 3.472857 4.011138 6.515062 6.178059 26 C 6.158357 6.705443 8.313994 6.566676 4.720271 27 C 5.220253 5.804149 7.018282 5.359132 4.124488 28 C 7.352381 7.842396 9.418103 7.639658 5.970771 29 C 6.583361 7.084718 8.291895 6.625526 5.510184 30 C 7.534126 8.007038 9.407923 7.664489 6.299917 31 C 8.917966 9.344238 10.716228 8.976298 7.720202 32 H 1.095212 2.810893 2.639346 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638501 34 H 2.721006 1.089966 2.898344 4.204259 3.024639 35 H 2.159029 4.166129 3.517004 1.090422 2.733233 36 H 2.170126 4.240026 2.695084 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446554 2.690522 3.761483 3.748610 39 H 3.728870 3.918104 2.132587 3.568128 4.905854 40 H 5.161323 5.044254 3.425975 5.658807 6.477108 41 H 5.600211 5.738210 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750796 6.231774 5.522245 43 H 4.949314 5.355846 7.154961 5.826334 3.494613 44 H 6.457982 4.455882 4.798663 7.242044 7.036864 45 H 6.334410 6.879488 8.581720 6.861514 4.839895 46 H 4.572990 5.191877 6.165005 4.615424 3.722021 47 H 8.290743 8.752498 10.406916 8.609163 6.866851 48 H 7.054386 7.520103 8.542424 6.965563 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629594 6.767125 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398099 4.190177 6.857581 4.126809 4.810238 22 C 6.645751 7.245275 1.368252 8.000835 8.518335 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905312 7.744993 1.475048 9.253369 9.116279 25 C 4.530519 4.160752 7.376264 5.128556 4.793543 26 C 9.120739 9.105972 2.508360 10.482703 10.472961 27 C 8.091326 7.513285 2.483405 9.388939 8.886507 28 C 10.315659 10.099414 3.779042 11.669336 11.478145 29 C 9.414288 8.684331 3.762843 10.693728 10.045169 30 C 10.446915 9.911031 4.266839 11.764988 11.284585 31 C 11.800704 11.136588 5.705033 13.103482 12.499010 32 H 2.764792 3.838779 4.315549 3.982453 4.802757 33 H 4.122620 4.471434 3.646401 5.449180 5.723256 34 H 2.942624 4.212121 4.664352 4.231380 5.212358 35 H 4.562675 3.779959 4.065107 5.580944 4.942154 36 H 3.396560 2.952244 5.333821 4.171877 3.800952 37 H 4.583015 4.585399 4.292708 5.540183 5.537590 38 H 3.965333 2.860466 4.912196 5.016834 4.174284 39 H 3.354143 1.083668 6.547045 3.872909 2.149220 40 H 2.153703 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330060 4.696269 7.080718 3.993444 5.207702 43 H 7.560504 8.280078 2.212983 8.906818 9.541341 44 H 5.404999 4.680724 8.118812 5.875284 5.197056 45 H 9.245215 9.498276 2.735608 10.610024 10.839683 46 H 7.320738 6.546665 2.670843 8.573804 7.909273 47 H 11.252719 11.133489 4.656009 12.615135 12.510767 48 H 9.753012 8.767706 4.633069 10.977111 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758936 8.821418 0.000000 24 C 7.918252 2.537395 9.766436 0.000000 25 C 2.090236 7.695699 5.221099 8.150209 0.000000 26 C 9.003311 3.025032 11.070236 1.401045 9.316681 27 C 8.078694 3.766082 9.710880 1.400617 7.961634 28 C 10.076472 4.406670 12.172456 2.421670 10.187049 29 C 9.257154 4.947790 10.945545 2.421382 8.959932 30 C 10.190601 5.204649 12.115776 2.791944 10.024455 31 C 11.451389 6.618717 13.392893 4.230155 11.141297 32 H 4.771638 4.231919 4.832363 5.696926 5.925474 33 H 3.247463 3.810812 6.103120 4.674000 3.887818 34 H 2.644020 4.430029 5.190935 5.953037 4.134143 35 H 6.319814 4.864816 5.706893 4.855054 6.508476 36 H 5.987920 5.799210 4.310915 6.371323 6.459726 37 H 6.876794 4.681377 5.933980 5.332510 7.535320 38 H 3.771934 5.618739 5.064297 5.613406 3.253630 39 H 4.686726 7.215966 3.373129 7.353762 4.248605 40 H 4.576608 8.516316 2.162656 9.981166 5.824615 41 H 5.648943 9.387085 2.140922 9.782580 5.311063 42 H 1.081176 6.848196 4.882651 8.256003 3.151150 43 H 7.545269 1.079838 9.791167 2.941997 8.480703 44 H 3.134362 8.546843 5.754868 8.764155 1.080414 45 H 9.151670 2.730040 11.315507 2.161486 9.687229 46 H 7.431357 4.028060 8.798815 2.145880 7.198021 47 H 10.952578 5.071796 13.167730 3.406368 11.125277 48 H 9.584246 5.889889 11.097364 3.406282 9.061062 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438210 32 H 6.806710 6.148980 8.075963 7.527897 8.390401 33 H 5.777806 4.945475 6.873898 6.188681 7.049769 34 H 6.985780 6.416579 8.216163 7.736938 8.546380 35 H 6.174917 4.652135 7.114107 5.834875 6.967767 36 H 7.647727 6.341341 8.703475 7.575762 8.671472 37 H 6.463172 5.534362 7.556057 6.774716 7.691182 38 H 6.953277 5.251547 7.813067 6.339576 7.545564 39 H 8.744624 6.943001 9.630131 8.022097 9.308760 40 H 11.152241 10.223593 12.387285 11.555207 12.571291 41 H 11.163642 9.422907 12.095385 10.502761 11.794626 42 H 9.271248 8.578523 10.424437 9.812001 10.669360 43 H 2.918947 4.303502 4.249722 5.302172 5.278864 44 H 9.937115 8.431504 10.706428 9.320409 10.423689 45 H 1.084642 3.403610 2.134419 3.874566 3.386477 46 H 3.393782 1.083648 3.874751 2.149637 3.395456 47 H 2.149744 3.875289 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799613 0.000000 33 H 8.374581 3.334598 0.000000 34 H 9.924541 2.566973 1.782948 0.000000 35 H 8.216339 3.061723 4.256668 4.694778 0.000000 36 H 9.955427 2.505352 4.743361 4.526527 1.777876 37 H 9.003776 2.489529 4.906080 4.832812 1.774882 38 H 8.724936 4.038435 2.560076 3.504351 3.444075 39 H 10.465605 4.291180 4.512844 4.671383 3.443190 40 H 13.936273 4.519379 6.127594 4.697640 6.468628 41 H 12.945111 5.776044 6.578451 6.220291 5.492441 42 H 11.977073 4.679780 3.639203 2.536350 6.705822 43 H 6.621332 5.168725 4.626615 5.191913 5.927373 44 H 11.452056 6.865455 4.777049 5.185850 7.122935 45 H 4.587881 6.828356 5.987952 6.993107 6.630855 46 H 4.602632 5.585710 4.437855 5.914398 3.810858 47 H 2.673017 8.952846 7.771389 9.058196 8.129134 48 H 2.673021 8.063390 6.672026 8.275856 6.063500 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955975 4.797243 0.000000 39 H 3.077632 4.621778 2.399860 0.000000 40 H 4.995287 6.212450 5.991678 4.955479 0.000000 41 H 4.453620 6.224433 4.735080 2.503623 4.296627 42 H 6.210638 6.993528 4.582498 5.349876 4.205965 43 H 6.844194 5.659195 6.596702 8.270915 9.355831 44 H 7.145237 8.296225 3.771421 4.611073 6.599772 45 H 7.949090 6.662912 7.476437 9.249020 11.191681 46 H 5.522575 4.942987 4.327327 5.919798 9.460135 47 H 9.684786 8.462177 8.848571 10.690263 13.295990 48 H 7.829818 7.198062 6.429730 8.000174 11.895229 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429061 7.498152 0.000000 44 H 5.515660 4.167306 9.335115 0.000000 45 H 11.601645 9.297500 2.271384 10.386956 0.000000 46 H 8.400219 7.998650 4.771095 7.636610 4.294261 47 H 13.148873 11.253770 4.707459 11.654975 2.462721 48 H 10.447383 10.230037 6.321841 9.306641 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460621415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000414 -0.000003130 -0.000001832 2 9 0.000000249 -0.000002405 -0.000000561 3 9 -0.000000125 0.000001237 -0.000000305 4 8 -0.000000176 0.000001364 0.000000537 5 7 -0.000000062 -0.000001157 0.000002813 6 7 0.000000174 -0.000000178 -0.000001379 7 7 -0.000000320 0.000000203 0.000003643 8 7 -0.000000146 -0.000001166 0.000004763 9 7 -0.000000264 0.000002761 0.000000113 10 6 0.000000037 -0.000000032 0.000000125 11 6 0.000000112 -0.000000415 -0.000001671 12 6 0.000000047 -0.000001390 0.000001283 13 6 -0.000000057 0.000000335 -0.000000067 14 6 0.000000084 0.000001033 -0.000002813 15 6 0.000000167 -0.000001092 -0.000001568 16 6 0.000000125 -0.000000869 -0.000000345 17 6 -0.000000211 0.000001901 0.000000178 18 6 0.000000199 -0.000001141 -0.000001258 19 6 0.000000024 -0.000000620 -0.000000503 20 6 -0.000000212 0.000002225 0.000000119 21 6 0.000000002 -0.000002040 0.000003445 22 6 0.000000343 -0.000002727 -0.000001620 23 6 -0.000000008 0.000000954 -0.000000167 24 6 0.000000073 -0.000000295 -0.000001037 25 6 -0.000000326 0.000000146 0.000004777 26 6 0.000000135 -0.000001162 -0.000001274 27 6 -0.000000149 0.000001325 -0.000000444 28 6 0.000000070 -0.000000412 -0.000000850 29 6 -0.000000333 0.000002131 -0.000000244 30 6 -0.000000103 0.000001265 -0.000000390 31 6 0.000000023 0.000002120 -0.000000244 32 1 0.000000277 -0.000001422 -0.000002108 33 1 0.000000031 -0.000001398 0.000001546 34 1 0.000000182 -0.000002575 0.000000802 35 1 -0.000000022 0.000001994 -0.000002392 36 1 0.000000055 0.000001491 -0.000002882 37 1 0.000000198 0.000000672 -0.000004036 38 1 -0.000000236 0.000001560 0.000001731 39 1 -0.000000285 0.000002868 0.000000457 40 1 0.000000208 -0.000001609 -0.000000688 41 1 -0.000000334 0.000003431 0.000000301 42 1 0.000000096 -0.000003103 0.000002937 43 1 0.000000437 -0.000003683 -0.000001643 44 1 -0.000000468 0.000001030 0.000005768 45 1 0.000000336 -0.000002375 -0.000001745 46 1 -0.000000139 0.000001952 -0.000000301 47 1 0.000000202 -0.000000985 -0.000001167 48 1 -0.000000325 0.000003385 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001583 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 0.000000045 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= 4.68D-11 DEPred=-2.15D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42395 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.39198088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 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0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.336339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560111 2.612007 2 9 0 -3.552217 -0.911050 1.745657 3 9 0 -6.943069 -0.983046 -1.477822 4 8 0 -0.785009 0.298144 -1.230218 5 7 0 -2.192996 2.003641 0.779029 6 7 0 1.566535 -1.041458 0.239805 7 7 0 -1.985884 2.739948 -0.332022 8 7 0 -3.815957 3.469107 0.763787 9 7 0 8.688784 0.796556 -1.724869 10 6 0 -1.505403 -0.183541 -0.122284 11 6 0 -0.868993 -1.543426 0.285285 12 6 0 -1.379023 0.831672 1.039066 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780937 -2.493026 -0.912062 15 6 0 0.495681 -1.356657 0.897390 16 6 0 -3.934030 -0.757222 0.457704 17 6 0 -3.423576 -0.245646 -1.802505 18 6 0 2.664847 -0.936495 1.069393 19 6 0 -5.270649 -0.959335 0.161952 20 6 0 -4.756594 -0.439906 -2.153067 21 6 0 -3.293492 2.441125 1.410273 22 6 0 2.410085 -1.179584 2.391557 23 6 0 -5.655593 -0.793380 -1.159931 24 6 0 3.969125 -0.574431 0.483273 25 6 0 -2.982722 3.607690 -0.296078 26 6 0 5.153931 -0.668046 1.225161 27 6 0 4.027202 -0.127086 -0.842712 28 6 0 6.370079 -0.314309 0.662829 29 6 0 5.239219 0.227629 -1.415845 30 6 0 6.414221 0.135988 -0.662047 31 6 0 7.674202 0.501934 -1.251098 32 1 0 -1.523718 -1.975479 1.049587 33 1 0 -0.333131 1.138594 1.117555 34 1 0 -1.706402 0.406849 1.987946 35 1 0 -0.117199 -2.072651 -1.668208 36 1 0 -1.769023 -2.648655 -1.351131 37 1 0 -0.384572 -3.459307 -0.593078 38 1 0 -1.019291 1.235619 -1.346944 39 1 0 -2.698130 0.024360 -2.560899 40 1 0 -5.980151 -1.232977 0.932555 41 1 0 -5.100864 -0.322006 -3.173294 42 1 0 -3.660557 1.989026 2.321213 43 1 0 3.088545 -1.148484 3.231066 44 1 0 -3.105064 4.364415 -1.057455 45 1 0 5.132283 -1.031758 2.246774 46 1 0 3.108907 -0.059960 -1.414133 47 1 0 7.285554 -0.389829 1.238628 48 1 0 5.282093 0.576162 -2.441621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536134 4.239743 6.294796 0.000000 5 N 4.972917 3.358165 6.047881 2.988014 0.000000 6 N 2.561388 5.337248 8.681418 3.079815 4.868004 7 N 5.886494 4.483295 6.304540 2.865531 1.348880 8 N 7.040608 4.496599 5.884327 4.818476 2.186739 9 N 9.346852 12.837545 15.734765 9.499781 11.231193 10 C 3.803246 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349564 2.386459 3.818174 12 C 3.568429 2.873869 6.370756 2.405651 1.450408 13 C 4.986775 2.364069 4.129026 2.416388 2.827549 14 C 3.954441 4.152843 6.369615 2.809247 5.007366 15 C 1.745487 4.159760 7.817686 2.984166 4.305182 16 C 5.219135 1.352134 3.584909 3.725481 3.279758 17 C 6.216637 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253789 9.939946 4.325974 5.685715 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143653 4.597842 21 C 5.815119 3.378831 5.778015 4.225761 1.341996 22 C 1.715946 6.003195 10.123844 5.050699 5.824219 23 C 7.474329 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633970 11.094540 5.128277 6.686229 25 C 7.007651 4.991194 6.177032 4.081135 2.086264 26 C 4.701166 8.725078 12.399304 6.498724 7.830343 27 C 4.971840 8.047474 11.021927 4.846478 6.772068 28 C 6.076209 9.999029 13.500722 7.426574 8.872015 29 C 6.289649 9.411750 12.242455 6.027499 7.950441 30 C 6.757452 10.306465 13.428884 7.223435 8.924629 31 C 8.191466 11.705108 14.694257 8.461691 10.185192 32 H 2.791070 2.394229 6.061525 3.303417 4.044073 33 H 3.269971 3.867566 7.411384 2.534283 2.078943 34 H 3.209271 2.280920 6.431644 3.349234 2.061067 35 H 4.397441 4.980275 6.914910 2.501693 5.187876 36 H 4.821221 3.973556 5.437008 3.109104 5.134316 37 H 3.894876 4.690125 7.066012 3.832067 5.915816 38 H 5.159935 4.537409 6.326985 0.973331 2.546999 39 H 6.416316 4.488973 4.495267 2.346423 3.915078 40 H 6.945648 2.580627 2.607604 5.831931 4.984156 41 H 8.321790 5.190506 2.589462 4.773545 5.430027 42 H 5.669810 2.958622 5.834446 4.872425 2.128915 43 H 2.452485 6.809004 11.083062 6.082779 6.621408 44 H 7.964776 5.990651 6.595629 4.684769 3.126946 45 H 4.427669 8.699783 12.636816 6.990883 8.063971 46 H 4.900802 7.421536 10.094472 3.914670 6.097424 47 H 6.778661 10.862138 14.497749 8.467732 9.786871 48 H 7.115445 9.888889 12.361821 6.193102 8.263610 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042086 2.254249 0.000000 9 N 7.613453 10.939164 13.027067 0.000000 10 C 3.209974 2.970124 4.411986 10.365824 0.000000 11 C 2.487135 4.469431 5.834300 10.043274 1.555770 12 C 3.581026 2.426867 3.601457 10.440369 1.547696 13 C 4.646241 3.295227 4.151511 11.791669 1.531796 14 C 2.990731 5.401144 6.896872 10.057714 2.546040 15 C 1.295568 4.944875 6.472718 8.867892 2.533826 16 C 5.512212 4.080335 4.239043 12.904002 2.561977 17 C 5.450281 3.625334 4.532020 12.157363 2.550762 18 C 1.380407 6.091757 7.842420 6.862884 4.402047 19 C 6.838120 4.971759 4.699940 14.195387 3.854831 20 C 6.787464 4.593965 4.967215 13.508900 3.841881 21 C 6.092474 2.198801 1.321991 12.494345 3.526310 22 C 2.315317 6.488849 7.938739 7.763514 4.758419 23 C 7.360703 5.161067 5.025311 14.443275 4.321192 24 C 2.459640 6.863814 8.777037 5.388012 5.521770 25 C 6.526675 1.322102 1.355286 12.089994 4.072604 26 C 3.738953 8.063262 9.888771 4.831451 6.811540 27 C 2.839507 6.681159 8.776593 4.833390 5.579598 28 C 4.876652 8.952113 10.866451 3.508777 7.915600 29 C 4.223786 7.725835 9.861754 3.509796 6.879846 30 C 5.069495 8.800641 10.853535 2.596070 7.944424 31 C 6.473673 9.958447 12.036928 1.157859 9.274117 32 H 3.328334 4.935351 5.914352 10.939697 2.141182 33 H 3.021887 2.719780 4.205535 9.465269 2.158579 34 H 3.983178 3.302077 3.914871 11.045214 2.200462 35 H 2.745693 5.332774 7.092707 9.261797 2.808153 36 H 4.029902 5.488411 6.788949 11.017027 2.767011 37 H 3.216599 6.408051 7.849740 10.085589 3.494074 38 H 3.793330 2.056058 4.155117 9.725344 1.936520 39 H 5.212224 3.584635 4.916234 11.443646 2.722621 40 H 7.580834 5.773860 5.178978 15.045217 4.715652 41 H 7.524697 5.210709 5.614635 13.910553 4.717539 42 H 6.390507 3.226154 2.154151 13.049865 3.916046 43 H 3.357917 7.318834 8.664973 7.727040 5.768919 44 H 7.261555 2.101834 2.150317 12.339769 4.910943 45 H 4.091769 8.458383 10.125613 5.636078 7.098646 46 H 2.465312 5.913319 8.071641 5.653777 4.793329 47 H 5.842041 9.910701 11.762670 3.486958 8.898065 48 H 4.859230 7.871205 10.070665 3.488244 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393396 3.851138 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887162 18 C 3.670316 4.413640 5.877776 4.268768 2.216169 19 C 4.441953 4.372846 2.449437 4.864486 5.826602 20 C 4.719826 4.818154 2.436562 4.643409 6.142647 21 C 4.797962 2.528503 3.431330 6.004333 5.389251 22 C 3.914220 4.497969 6.158661 4.777201 2.434920 23 C 5.055963 5.075967 2.789396 5.168415 6.510609 24 C 4.938171 5.557761 7.015995 5.309525 3.584436 25 C 5.598199 3.472858 4.011140 6.515062 6.178058 26 C 6.158350 6.705466 8.314000 6.566653 4.720266 27 C 5.220261 5.804099 7.018270 5.359168 4.124493 28 C 7.352376 7.842411 9.418108 7.639641 5.970767 29 C 6.583369 7.084672 8.291884 6.625560 5.510188 30 C 7.534128 8.007023 9.407920 7.664497 6.299917 31 C 8.917968 9.344221 10.716225 8.976308 7.720202 32 H 1.095212 2.810897 2.639345 2.160473 2.117564 33 H 2.858856 1.092818 3.454752 4.184321 2.638500 34 H 2.721008 1.089966 2.898343 4.204261 3.024638 35 H 2.159029 4.166127 3.517007 1.090422 2.733232 36 H 2.170125 4.240026 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761480 3.748609 39 H 3.728869 3.918104 2.132587 3.568126 4.905853 40 H 5.161324 5.044254 3.425975 5.658812 6.477108 41 H 5.600211 5.738209 3.423517 5.337440 6.997305 42 H 4.941260 2.861602 3.750799 6.231779 5.522244 43 H 4.949314 5.355842 7.154959 5.826336 3.494613 44 H 6.457983 4.455883 4.798666 7.242044 7.036863 45 H 6.334395 6.879537 8.581730 6.861466 4.839884 46 H 4.573007 5.191792 6.164983 4.615493 3.722031 47 H 8.290735 8.752530 10.406925 8.609134 6.866846 48 H 7.054399 7.520036 8.542407 6.965616 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767124 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398103 4.190179 6.857574 4.126813 4.810240 22 C 6.645749 7.245275 1.368252 8.000833 8.518335 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905309 7.744992 1.475048 9.253368 9.116280 25 C 4.530522 4.160753 7.376257 5.128559 4.793544 26 C 9.120744 9.105977 2.508359 10.482706 10.472964 27 C 8.091314 7.513279 2.483405 9.388930 8.886504 28 C 10.315663 10.099419 3.779041 11.669339 11.478149 29 C 9.414277 8.684326 3.762842 10.693720 10.045167 30 C 10.446911 9.911031 4.266838 11.764986 11.284587 31 C 11.800700 11.136589 5.705032 13.103480 12.499012 32 H 2.764793 3.838777 4.315548 3.982454 4.802756 33 H 4.122620 4.471434 3.646394 5.449180 5.723256 34 H 2.942623 4.212120 4.664347 4.231379 5.212357 35 H 4.562680 3.779962 4.065106 5.580950 4.942158 36 H 3.396565 2.952243 5.333820 4.171883 3.800954 37 H 4.583019 4.585399 4.292709 5.540188 5.537592 38 H 3.965333 2.860466 4.912194 5.016835 4.174285 39 H 3.354144 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330065 4.696271 7.080711 3.993449 5.207705 43 H 7.560501 8.280077 2.212982 8.906815 9.541340 44 H 5.405002 4.680727 8.118806 5.875289 5.197059 45 H 9.245224 9.498282 2.735606 10.610029 10.839685 46 H 7.320718 6.546652 2.670843 8.573790 7.909267 47 H 11.252728 11.133497 4.656008 12.615142 12.510773 48 H 9.752995 8.767698 4.633069 10.977099 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826657 0.000000 23 C 4.758939 8.821417 0.000000 24 C 7.918239 2.537393 9.766435 0.000000 25 C 2.090236 7.695697 5.221102 8.150196 0.000000 26 C 9.003342 3.025036 11.070239 1.401045 9.316716 27 C 8.078626 3.766074 9.710875 1.400616 7.961557 28 C 10.076492 4.406671 12.172459 2.421670 10.187074 29 C 9.257087 4.947783 10.945542 2.421382 8.959855 30 C 10.190577 5.204645 12.115776 2.791944 10.024429 31 C 11.451361 6.618713 13.392894 4.230154 11.141266 32 H 4.771644 4.231919 4.832362 5.696926 5.925477 33 H 3.247462 3.810809 6.103120 4.673989 3.887818 34 H 2.644020 4.430027 5.190934 5.953029 4.134144 35 H 6.319814 4.864815 5.706898 4.855057 6.508474 36 H 5.987923 5.799209 4.310920 6.371325 6.459726 37 H 6.876797 4.681377 5.933983 5.332515 7.535320 38 H 3.771933 5.618739 5.064297 5.613401 3.253629 39 H 4.686728 7.215966 3.373129 7.353762 4.248607 40 H 4.576612 8.516314 2.162656 9.981163 5.824618 41 H 5.648945 9.387085 2.140922 9.782581 5.311065 42 H 1.081176 6.848192 4.882655 8.255990 3.151150 43 H 7.545262 1.079838 9.791165 2.941993 8.480697 44 H 3.134362 8.546840 5.754872 8.764142 1.080414 45 H 9.151739 2.730050 11.315509 2.161486 9.687305 46 H 7.431245 4.028050 8.798806 2.145880 7.197892 47 H 10.952624 5.071800 13.167735 3.406368 11.125330 48 H 9.584145 5.889880 11.097358 3.406282 9.060943 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806702 6.148989 8.075958 7.527905 8.390402 33 H 5.777835 4.945412 6.873917 6.188623 7.049749 34 H 6.985800 6.416535 8.216176 7.736896 8.546365 35 H 6.174893 4.652174 7.114090 5.834911 6.967775 36 H 7.647704 6.341374 8.703459 7.575794 8.671480 37 H 6.463137 5.534416 7.556032 6.774767 7.691195 38 H 6.953297 5.251505 7.813083 6.339538 7.545554 39 H 8.744629 6.942996 9.630137 8.022093 9.308762 40 H 11.152243 10.223584 12.387287 11.555198 12.571287 41 H 11.163644 9.422908 12.095389 10.502763 11.794630 42 H 9.271276 8.578460 10.424454 9.811938 10.669336 43 H 2.918955 4.303487 4.249724 5.302157 5.278856 44 H 9.937152 8.431424 10.706455 9.320327 10.423662 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374559 3.334601 0.000000 34 H 9.924524 2.566978 1.782948 0.000000 35 H 8.216350 3.061723 4.256665 4.694779 0.000000 36 H 9.955437 2.505352 4.743359 4.526529 1.777876 37 H 9.003791 2.489528 4.906079 4.832814 1.774882 38 H 8.724925 4.038435 2.560076 3.504351 3.444072 39 H 10.465607 4.291178 4.512844 4.671383 3.443190 40 H 13.936269 4.519380 6.127594 4.697639 6.468633 41 H 12.945116 5.776042 6.578451 6.220290 5.492445 42 H 11.977045 4.679787 3.639202 2.536350 6.705824 43 H 6.621323 5.168727 4.626610 5.191909 5.927374 44 H 11.452023 6.865459 4.777049 5.185851 7.122932 45 H 4.587883 6.828339 5.988014 6.993153 6.630807 46 H 4.602632 5.585727 4.437748 5.914326 3.810937 47 H 2.673017 8.952837 7.771428 9.058225 8.129104 48 H 2.673021 8.063403 6.671942 8.275796 6.063558 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797240 0.000000 39 H 3.077627 4.621775 2.399861 0.000000 40 H 4.995294 6.212455 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735080 2.503623 4.296627 42 H 6.210644 6.993533 4.582497 5.349878 4.205971 43 H 6.844195 5.659198 6.596699 8.270914 9.355828 44 H 7.145236 8.296225 3.771421 4.611075 6.599777 45 H 7.949044 6.662840 7.476475 9.249025 11.191686 46 H 5.522637 4.943085 4.327246 5.919786 9.460121 47 H 9.684757 8.462132 8.848600 10.690272 13.295996 48 H 7.829870 7.198140 6.429669 8.000167 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429060 7.498145 0.000000 44 H 5.515662 4.167306 9.335109 0.000000 45 H 11.601645 9.297565 2.271414 10.387034 0.000000 46 H 8.400218 7.998549 4.771076 7.636475 4.294261 47 H 13.148878 11.253812 4.707468 11.655032 2.462724 48 H 10.447385 10.229944 6.321822 9.306513 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464475131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000460 -0.000003376 -0.000001957 2 9 0.000000370 -0.000002379 -0.000000511 3 9 0.000000004 0.000001256 -0.000000262 4 8 -0.000000233 0.000001461 0.000000567 5 7 -0.000000223 -0.000001238 0.000002737 6 7 -0.000000017 -0.000000313 -0.000001066 7 7 -0.000000347 0.000000173 0.000003677 8 7 -0.000000314 -0.000001721 0.000004545 9 7 -0.000000478 0.000002675 0.000000221 10 6 0.000000029 0.000000139 -0.000000103 11 6 0.000000218 -0.000000311 -0.000001693 12 6 0.000000021 -0.000001325 0.000001196 13 6 -0.000000066 0.000000256 0.000000038 14 6 0.000000092 0.000000932 -0.000002847 15 6 0.000000140 -0.000000868 -0.000001630 16 6 0.000000146 -0.000000877 -0.000000505 17 6 -0.000000181 0.000001897 0.000000217 18 6 0.000000373 -0.000001120 -0.000001170 19 6 0.000000113 -0.000000605 -0.000000472 20 6 -0.000000158 0.000002183 0.000000094 21 6 0.000000127 -0.000001599 0.000003625 22 6 0.000000326 -0.000002548 -0.000001713 23 6 -0.000000285 0.000000933 -0.000000234 24 6 0.000000198 -0.000000430 -0.000000983 25 6 -0.000000022 0.000000308 0.000005002 26 6 0.000000134 -0.000001003 -0.000001491 27 6 -0.000000006 0.000001348 -0.000000525 28 6 -0.000000168 -0.000000439 -0.000000853 29 6 -0.000000297 0.000002039 -0.000000113 30 6 -0.000000179 0.000001312 -0.000000491 31 6 0.000000221 0.000002181 -0.000000342 32 1 0.000000219 -0.000001438 -0.000001994 33 1 0.000000084 -0.000001428 0.000001539 34 1 0.000000127 -0.000002554 0.000000827 35 1 -0.000000044 0.000002005 -0.000002341 36 1 0.000000012 0.000001452 -0.000002931 37 1 0.000000186 0.000000641 -0.000004052 38 1 -0.000000261 0.000001507 0.000001744 39 1 -0.000000281 0.000002920 0.000000474 40 1 0.000000192 -0.000001611 -0.000000721 41 1 -0.000000355 0.000003437 0.000000293 42 1 0.000000071 -0.000003142 0.000002943 43 1 0.000000461 -0.000003719 -0.000001613 44 1 -0.000000505 0.000001021 0.000005740 45 1 0.000000339 -0.000002361 -0.000001582 46 1 -0.000000165 0.000001928 -0.000000314 47 1 0.000000206 -0.000000963 -0.000001156 48 1 -0.000000286 0.000003364 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005740 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000062 Search for a local minimum. Step number 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= -7.32D-11 DEPred=-3.34D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.01164673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80401502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 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0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.811629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560125 2.612001 2 9 0 -3.552212 -0.911053 1.745655 3 9 0 -6.943070 -0.983043 -1.477818 4 8 0 -0.785011 0.298151 -1.230221 5 7 0 -2.192996 2.003640 0.779035 6 7 0 1.566536 -1.041455 0.239803 7 7 0 -1.985885 2.739952 -0.332014 8 7 0 -3.815963 3.469100 0.763794 9 7 0 8.688788 0.796549 -1.724868 10 6 0 -1.505403 -0.183537 -0.122287 11 6 0 -0.868993 -1.543424 0.285278 12 6 0 -1.379022 0.831671 1.039066 13 6 0 -2.976901 -0.398781 -0.489388 14 6 0 -0.780936 -2.493020 -0.912072 15 6 0 0.495681 -1.356657 0.897385 16 6 0 -3.934028 -0.757223 0.457703 17 6 0 -3.423579 -0.245638 -1.802504 18 6 0 2.664848 -0.936496 1.069392 19 6 0 -5.270647 -0.959336 0.161953 20 6 0 -4.756598 -0.439899 -2.153065 21 6 0 -3.293494 2.441120 1.410279 22 6 0 2.410085 -1.179593 2.391554 23 6 0 -5.655595 -0.793377 -1.159929 24 6 0 3.969126 -0.574431 0.483273 25 6 0 -2.982725 3.607691 -0.296068 26 6 0 5.153927 -0.668013 1.225173 27 6 0 4.027208 -0.127120 -0.842723 28 6 0 6.370075 -0.314278 0.662841 29 6 0 5.239226 0.227593 -1.415856 30 6 0 6.414223 0.135984 -0.662047 31 6 0 7.674206 0.501928 -1.251097 32 1 0 -1.523717 -1.975479 1.049579 33 1 0 -0.333130 1.138594 1.117555 34 1 0 -1.706400 0.406845 1.987946 35 1 0 -0.117198 -2.072643 -1.668216 36 1 0 -1.769022 -2.648648 -1.351142 37 1 0 -0.384572 -3.459303 -0.593091 38 1 0 -1.019292 1.235628 -1.346941 39 1 0 -2.698135 0.024372 -2.560899 40 1 0 -5.980147 -1.232981 0.932557 41 1 0 -5.100870 -0.321996 -3.173290 42 1 0 -3.660559 1.989016 2.321217 43 1 0 3.088543 -1.148500 3.231064 44 1 0 -3.105070 4.364417 -1.057443 45 1 0 5.132275 -1.031695 2.246796 46 1 0 3.108918 -0.060019 -1.414153 47 1 0 7.285547 -0.389771 1.238650 48 1 0 5.282105 0.576100 -2.441641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536140 4.239742 6.294796 0.000000 5 N 4.972922 3.358164 6.047881 2.988013 0.000000 6 N 2.561387 5.337244 8.681419 3.079820 4.868004 7 N 5.886500 4.483294 6.304542 2.865530 1.348880 8 N 7.040613 4.496594 5.884318 4.818473 2.186738 9 N 9.346854 12.837543 15.734769 9.499786 11.231198 10 C 3.803249 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568434 2.873867 6.370755 2.405651 1.450408 13 C 4.986775 2.364069 4.129026 2.416388 2.827549 14 C 3.954439 4.152842 6.369615 2.809248 5.007366 15 C 1.745487 4.159755 7.817685 2.984170 4.305182 16 C 5.219133 1.352135 3.584909 3.725481 3.279758 17 C 6.216639 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253784 9.939947 4.325980 5.685716 19 C 6.529114 2.337405 2.342309 4.862135 4.316475 20 C 7.368808 4.107621 2.351941 4.143653 4.597842 21 C 5.815124 3.378828 5.778010 4.225759 1.341996 22 C 1.715946 6.003189 10.123842 5.050705 5.824221 23 C 7.474327 3.588939 1.339634 4.991889 4.855149 24 C 3.982023 7.633966 11.094542 5.128282 6.686230 25 C 7.007657 4.991192 6.177030 4.081132 2.086264 26 C 4.701166 8.725068 12.399304 6.498724 7.830329 27 C 4.971842 8.047476 11.021931 4.846490 6.772089 28 C 6.076209 9.999020 13.500723 7.426575 8.872003 29 C 6.289650 9.411750 12.242460 6.027510 7.950460 30 C 6.757453 10.306461 13.428887 7.223441 8.924633 31 C 8.191467 11.705105 14.694261 8.461697 10.185198 32 H 2.791069 2.394225 6.061522 3.303417 4.044072 33 H 3.269979 3.867564 7.411384 2.534284 2.078943 34 H 3.209274 2.280917 6.431642 3.349234 2.061067 35 H 4.397439 4.980274 6.914913 2.501695 5.187876 36 H 4.821220 3.973557 5.437009 3.109104 5.134316 37 H 3.894873 4.690123 7.066011 3.832068 5.915816 38 H 5.159940 4.537408 6.326988 0.973331 2.546998 39 H 6.416319 4.488972 4.495267 2.346423 3.915076 40 H 6.945643 2.580627 2.607604 5.831931 4.984155 41 H 8.321790 5.190506 2.589462 4.773545 5.430027 42 H 5.669813 2.958617 5.834439 4.872423 2.128915 43 H 2.452485 6.808998 11.083060 6.082786 6.621412 44 H 7.964782 5.990649 6.595626 4.684767 3.126946 45 H 4.427668 8.699771 12.636815 6.990881 8.063944 46 H 4.900804 7.421542 10.094478 3.914690 6.097463 47 H 6.778661 10.862127 14.497748 8.467731 9.786850 48 H 7.115447 9.888894 12.361828 6.193116 8.263641 6 7 8 9 10 6 N 0.000000 7 N 5.219742 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613453 10.939172 13.027078 0.000000 10 C 3.209975 2.970124 4.411982 10.365826 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555770 12 C 3.581024 2.426866 3.601456 10.440371 1.547696 13 C 4.646242 3.295228 4.151505 11.791671 1.531796 14 C 2.990733 5.401145 6.896868 10.057712 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512211 4.080336 4.239037 12.904003 2.561976 17 C 5.450284 3.625335 4.532012 12.157369 2.550762 18 C 1.380407 6.091759 7.842422 6.862885 4.402049 19 C 6.838119 4.971760 4.699932 14.195388 3.854831 20 C 6.787466 4.593967 4.967206 13.508906 3.841881 21 C 6.092473 2.198801 1.321991 12.494352 3.526309 22 C 2.315316 6.488852 7.938741 7.763516 4.758421 23 C 7.360704 5.161069 5.025303 14.443280 4.321192 24 C 2.459640 6.863816 8.777041 5.388013 5.521772 25 C 6.526675 1.322102 1.355286 12.090004 4.072603 26 C 3.738955 8.063248 9.888756 4.831451 6.811537 27 C 2.839504 6.681184 8.776618 4.833391 5.579605 28 C 4.876653 8.952102 10.866440 3.508777 7.915597 29 C 4.223783 7.725858 9.861779 3.509797 6.879852 30 C 5.069494 8.800647 10.853543 2.596070 7.944426 31 C 6.473673 9.958454 12.036938 1.157859 9.274119 32 H 3.328333 4.935350 5.914347 10.939696 2.141182 33 H 3.021885 2.719779 4.205536 9.465271 2.158579 34 H 3.983175 3.302077 3.914870 11.045215 2.200462 35 H 2.745695 5.332775 7.092704 9.261795 2.808154 36 H 4.029903 5.488412 6.788944 11.017025 2.767011 37 H 3.216601 6.408052 7.849736 10.085586 3.494075 38 H 3.793332 2.056057 4.155114 9.725350 1.936520 39 H 5.212229 3.584634 4.916225 11.443654 2.722620 40 H 7.580832 5.773861 5.178971 15.045217 4.715651 41 H 7.524701 5.210711 5.614626 13.910561 4.717539 42 H 6.390505 3.226154 2.154151 13.049871 3.916044 43 H 3.357917 7.318839 8.664979 7.727044 5.768922 44 H 7.261556 2.101835 2.150317 12.339782 4.910940 45 H 4.091774 8.458356 10.125582 5.636078 7.098640 46 H 2.465305 5.913364 8.071685 5.653778 4.793342 47 H 5.842043 9.910680 11.762648 3.486958 8.898060 48 H 4.859226 7.871242 10.070705 3.488244 7.212954 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491654 17 C 3.545278 3.662695 1.395439 3.581503 4.887164 18 C 3.670317 4.413640 5.877777 4.268770 2.216170 19 C 4.441951 4.372846 2.449436 4.864486 5.826600 20 C 4.719826 4.818154 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431327 6.004332 5.389250 22 C 3.914220 4.497970 6.158661 4.777201 2.434920 23 C 5.055962 5.075966 2.789396 5.168415 6.510608 24 C 4.938171 5.557761 7.015996 5.309525 3.584436 25 C 5.598198 3.472857 4.011138 6.515061 6.178058 26 C 6.158352 6.705453 8.313998 6.566663 4.720268 27 C 5.220258 5.804114 7.018276 5.359156 4.124491 28 C 7.352378 7.842401 9.418107 7.639649 5.970768 29 C 6.583365 7.084685 8.291889 6.625548 5.510186 30 C 7.534127 8.007024 9.407922 7.664496 6.299917 31 C 8.917968 9.344223 10.716228 8.976306 7.720203 32 H 1.095213 2.810896 2.639343 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638500 34 H 2.721007 1.089966 2.898343 4.204260 3.024636 35 H 2.159029 4.166127 3.517009 1.090422 2.733233 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697375 4.012196 1.092042 2.723505 38 H 3.226432 2.446552 2.690525 3.761481 3.748611 39 H 3.728870 3.918104 2.132587 3.568129 4.905856 40 H 5.161322 5.044253 3.425975 5.658812 6.477105 41 H 5.600211 5.738209 3.423518 5.337442 6.997307 42 H 4.941257 2.861603 3.750795 6.231776 5.522242 43 H 4.949314 5.355845 7.154960 5.826335 3.494613 44 H 6.457982 4.455882 4.798664 7.242042 7.036864 45 H 6.334401 6.879516 8.581726 6.861486 4.839888 46 H 4.573000 5.191820 6.164993 4.615468 3.722027 47 H 8.290738 8.752514 10.406922 8.609146 6.866848 48 H 7.054394 7.520057 8.542415 6.965597 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767128 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398099 4.190175 6.857575 4.126809 4.810236 22 C 6.645746 7.245277 1.368252 8.000830 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744996 1.475048 9.253367 9.116283 25 C 4.530521 4.160751 7.376260 5.128558 4.793542 26 C 9.120739 9.105978 2.508359 10.482702 10.472966 27 C 8.091317 7.513286 2.483405 9.388934 8.886511 28 C 10.315659 10.099421 3.779041 11.669336 11.478151 29 C 9.414280 8.684333 3.762843 10.693723 10.045174 30 C 10.446911 9.911036 4.266838 11.764986 11.284592 31 C 11.800701 11.136595 5.705033 13.103481 12.499018 32 H 2.764789 3.838776 4.315548 3.982450 4.802754 33 H 4.122619 4.471434 3.646394 5.449180 5.723256 34 H 2.942622 4.212120 4.664345 4.231378 5.212356 35 H 4.562680 3.779966 4.065108 5.580951 4.942162 36 H 3.396566 2.952244 5.333822 4.171884 3.800955 37 H 4.583017 4.585400 4.292710 5.540186 5.537592 38 H 3.965334 2.860469 4.912197 5.016836 4.174288 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330059 4.696266 7.080711 3.993442 5.207699 43 H 7.560498 8.280079 2.212982 8.906811 9.541341 44 H 5.405000 4.680723 8.118809 5.875287 5.197056 45 H 9.245217 9.498282 2.735606 10.610024 10.839687 46 H 7.320725 6.546662 2.670844 8.573796 7.909275 47 H 11.252721 11.133498 4.656008 12.615137 12.510774 48 H 9.753002 8.767707 4.633069 10.977105 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826659 0.000000 23 C 4.758935 8.821416 0.000000 24 C 7.918240 2.537394 9.766437 0.000000 25 C 2.090236 7.695700 5.221100 8.150199 0.000000 26 C 9.003326 3.025034 11.070238 1.401045 9.316701 27 C 8.078648 3.766077 9.710880 1.400617 7.961584 28 C 10.076480 4.406671 12.172459 2.421670 10.187062 29 C 9.257108 4.947786 10.945547 2.421382 8.959881 30 C 10.190582 5.204647 12.115779 2.791944 10.024437 31 C 11.451368 6.618715 13.392898 4.230155 11.141276 32 H 4.771641 4.231918 4.832359 5.696926 5.925475 33 H 3.247463 3.810812 6.103120 4.673989 3.887818 34 H 2.644020 4.430026 5.190933 5.953027 4.134143 35 H 6.319813 4.864815 5.706901 4.855057 6.508474 36 H 5.987921 5.799210 4.310921 6.371326 6.459724 37 H 6.876795 4.681377 5.933982 5.332516 7.535319 38 H 3.771932 5.618742 5.064300 5.613405 3.253627 39 H 4.686723 7.215970 3.373129 7.353768 4.248602 40 H 4.576608 8.516309 2.162656 9.981161 5.824617 41 H 5.648940 9.387087 2.140922 9.782586 5.311062 42 H 1.081176 6.848193 4.882648 8.255991 3.151150 43 H 7.545265 1.079838 9.791163 2.941995 8.480703 44 H 3.134362 8.546844 5.754869 8.764147 1.080414 45 H 9.151710 2.730046 11.315507 2.161486 9.687275 46 H 7.431284 4.028054 8.798813 2.145880 7.197938 47 H 10.952602 5.071798 13.167734 3.406368 11.125308 48 H 9.584179 5.889884 11.097366 3.406282 9.060985 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148985 8.075959 7.527901 8.390402 33 H 5.777820 4.945430 6.873905 6.188639 7.049751 34 H 6.985787 6.416546 8.216165 7.736906 8.546364 35 H 6.174903 4.652161 7.114097 5.834899 6.967773 36 H 7.647714 6.341363 8.703466 7.575783 8.671478 37 H 6.463153 5.534398 7.556044 6.774750 7.691193 38 H 6.953291 5.251522 7.813078 6.339553 7.545558 39 H 8.744633 6.943005 9.630141 8.022102 9.308768 40 H 11.152238 10.223586 12.387282 11.555200 12.571287 41 H 11.163649 9.422915 12.095393 10.502771 11.794637 42 H 9.271261 8.578480 10.424442 9.811957 10.669341 43 H 2.918951 4.303493 4.249723 5.302163 5.278859 44 H 9.937138 8.431453 10.706444 9.320356 10.423671 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374562 3.334601 0.000000 34 H 9.924525 2.566977 1.782948 0.000000 35 H 8.216347 3.061723 4.256664 4.694778 0.000000 36 H 9.955435 2.505353 4.743359 4.526530 1.777876 37 H 9.003789 2.489529 4.906079 4.832813 1.774882 38 H 8.724930 4.038435 2.560074 3.504350 3.444074 39 H 10.465615 4.291178 4.512844 4.671382 3.443195 40 H 13.936269 4.519376 6.127593 4.697637 6.468634 41 H 12.945124 5.776041 6.578451 6.220289 5.492449 42 H 11.977051 4.679783 3.639204 2.536351 6.705822 43 H 6.621328 5.168725 4.626615 5.191909 5.927373 44 H 11.452035 6.865456 4.777050 5.185850 7.122932 45 H 4.587883 6.828345 5.987987 6.993131 6.630826 46 H 4.602633 5.585720 4.437782 5.914348 3.810908 47 H 2.673018 8.952840 7.771409 9.058208 8.129117 48 H 2.673021 8.063398 6.671967 8.275813 6.063538 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077629 4.621778 2.399863 0.000000 40 H 4.995295 6.212453 5.991680 4.955479 0.000000 41 H 4.453621 6.224435 4.735083 2.503623 4.296627 42 H 6.210641 6.993530 4.582496 5.349872 4.205964 43 H 6.844194 5.659196 6.596705 8.270919 9.355823 44 H 7.145234 8.296223 3.771419 4.611070 6.599775 45 H 7.949063 6.662870 7.476462 9.249029 11.191679 46 H 5.522614 4.943050 4.327278 5.919798 9.460126 47 H 9.684769 8.462152 8.848590 10.690275 13.295989 48 H 7.829852 7.198113 6.429693 8.000178 11.895222 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429063 7.498148 0.000000 44 H 5.515659 4.167306 9.335116 0.000000 45 H 11.601649 9.297536 2.271402 10.387005 0.000000 46 H 8.400226 7.998584 4.771084 7.636525 4.294261 47 H 13.148883 11.253791 4.707464 11.655010 2.462723 48 H 10.447394 10.229975 6.321830 9.306560 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893481 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463899681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3358 2817. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000403 -0.000002957 -0.000001903 2 9 0.000000188 -0.000002448 -0.000000618 3 9 -0.000000146 0.000001227 -0.000000311 4 8 -0.000000035 0.000001302 0.000000558 5 7 -0.000000003 -0.000001126 0.000002844 6 7 0.000000202 -0.000000078 -0.000001526 7 7 -0.000000234 0.000000261 0.000003623 8 7 -0.000000045 -0.000000946 0.000004768 9 7 -0.000000097 0.000002773 0.000000031 10 6 -0.000000004 -0.000000057 0.000000161 11 6 0.000000092 -0.000000457 -0.000001639 12 6 0.000000165 -0.000001405 0.000001365 13 6 -0.000000010 0.000000390 -0.000000139 14 6 0.000000087 0.000001043 -0.000002800 15 6 0.000000101 -0.000001237 -0.000001427 16 6 0.000000014 -0.000000876 -0.000000282 17 6 -0.000000193 0.000001887 0.000000198 18 6 0.000000125 -0.000001107 -0.000001290 19 6 0.000000100 -0.000000630 -0.000000415 20 6 -0.000000267 0.000002231 0.000000145 21 6 -0.000000130 -0.000002173 0.000003340 22 6 0.000000342 -0.000002869 -0.000001535 23 6 0.000000051 0.000000968 -0.000000228 24 6 -0.000000024 -0.000000252 -0.000001104 25 6 -0.000000588 0.000000058 0.000004839 26 6 0.000000309 -0.000001168 -0.000001169 27 6 -0.000000078 0.000001325 -0.000000541 28 6 0.000000259 -0.000000297 -0.000001206 29 6 0.000000019 0.000002168 -0.000000113 30 6 0.000000049 0.000001277 -0.000000464 31 6 -0.000000708 0.000001966 0.000000105 32 1 0.000000305 -0.000001368 -0.000002159 33 1 0.000000026 -0.000001409 0.000001563 34 1 0.000000210 -0.000002559 0.000000761 35 1 -0.000000026 0.000001992 -0.000002411 36 1 0.000000065 0.000001497 -0.000002886 37 1 0.000000189 0.000000679 -0.000004020 38 1 -0.000000306 0.000001565 0.000001709 39 1 -0.000000290 0.000002860 0.000000443 40 1 0.000000190 -0.000001607 -0.000000705 41 1 -0.000000330 0.000003429 0.000000300 42 1 0.000000110 -0.000003116 0.000002938 43 1 0.000000427 -0.000003710 -0.000001618 44 1 -0.000000412 0.000001000 0.000005777 45 1 0.000000331 -0.000002395 -0.000001763 46 1 -0.000000166 0.000001999 -0.000000277 47 1 0.000000104 -0.000001032 -0.000001207 48 1 -0.000000373 0.000003382 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005777 RMS 0.000001586 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 0.000000085 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 3.37D-11 DEPred=-8.81D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.81515506D-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: 0.17605 0.82395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 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2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 0.00000 -0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 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1.98868 0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11430 0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 0.00000 -0.00000 2.04847 A41 2.16011 0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 A49 2.11507 0.00000 -0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 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0.00000 -0.00441 D25 3.13183 -0.00000 -0.00000 0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 -0.00000 0.00000 0.01641 D27 -3.13184 0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 -0.00000 0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 -0.00000 0.00000 -0.00000 -0.91947 D31 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23167 D32 -3.00159 0.00000 -0.00000 0.00000 -0.00000 -3.00159 D33 -2.98548 0.00000 -0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 -0.00000 0.00000 -0.00000 -0.83434 D35 1.21558 0.00000 -0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 -0.00000 0.00000 -0.00000 1.17444 D37 -2.95760 -0.00000 -0.00000 0.00000 -0.00000 -2.95760 D38 -0.90768 0.00000 -0.00000 0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 -0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 -0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 -0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 -0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 -0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00000 0.00000 -0.00000 -0.93265 D53 2.21126 -0.00000 0.00000 -0.00000 0.00000 2.21126 D54 1.10814 0.00000 -0.00000 0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 -0.00000 0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 -0.00000 0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12362 -0.00000 0.00000 -0.00000 -0.00000 3.12362 D59 1.03022 -0.00000 0.00000 -0.00000 0.00000 1.03022 D60 -3.12619 0.00000 -0.00000 0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 -0.00000 0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 -0.00000 0.00000 -0.00000 -1.03710 D63 1.86225 0.00000 -0.00000 0.00000 -0.00000 1.86224 D64 -1.28023 0.00000 -0.00000 0.00000 -0.00000 -1.28023 D65 -2.25865 0.00000 -0.00000 0.00000 -0.00000 -2.25865 D66 0.88206 0.00000 -0.00000 0.00000 -0.00000 0.88206 D67 -0.17270 0.00000 -0.00000 0.00000 -0.00000 -0.17270 D68 2.96801 0.00000 -0.00000 0.00000 -0.00000 2.96801 D69 0.00817 0.00000 -0.00000 0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 -0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 -0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 -0.00000 0.00000 -0.00344 D79 0.00305 0.00000 -0.00000 0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 0.00000 -0.00000 0.00557 D86 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95436 0.00000 0.00003 0.00000 0.00003 -2.95433 D90 0.18741 0.00000 0.00003 0.00000 0.00003 0.18744 D91 0.19611 0.00000 0.00003 0.00000 0.00003 0.19614 D92 -2.94530 0.00000 0.00003 0.00000 0.00003 -2.94527 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 -0.00000 0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.674857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560116 2.612005 2 9 0 -3.552213 -0.911049 1.745657 3 9 0 -6.943069 -0.983047 -1.477818 4 8 0 -0.785010 0.298148 -1.230220 5 7 0 -2.192997 2.003642 0.779030 6 7 0 1.566536 -1.041455 0.239805 7 7 0 -1.985885 2.739951 -0.332021 8 7 0 -3.815965 3.469101 0.763783 9 7 0 8.688787 0.796550 -1.724869 10 6 0 -1.505402 -0.183538 -0.122286 11 6 0 -0.868993 -1.543423 0.285284 12 6 0 -1.379022 0.831674 1.039065 13 6 0 -2.976900 -0.398783 -0.489387 14 6 0 -0.780936 -2.493023 -0.912064 15 6 0 0.495681 -1.356655 0.897389 16 6 0 -3.934028 -0.757221 0.457704 17 6 0 -3.423578 -0.245643 -1.802504 18 6 0 2.664849 -0.936495 1.069393 19 6 0 -5.270647 -0.959336 0.161954 20 6 0 -4.756596 -0.439906 -2.153065 21 6 0 -3.293496 2.441122 1.410271 22 6 0 2.410086 -1.179587 2.391557 23 6 0 -5.655594 -0.793381 -1.159929 24 6 0 3.969126 -0.574431 0.483273 25 6 0 -2.982727 3.607689 -0.296079 26 6 0 5.153931 -0.668043 1.225163 27 6 0 4.027204 -0.127089 -0.842713 28 6 0 6.370080 -0.314308 0.662831 29 6 0 5.239222 0.227624 -1.415846 30 6 0 6.414223 0.135985 -0.662047 31 6 0 7.674205 0.501929 -1.251097 32 1 0 -1.523717 -1.975476 1.049585 33 1 0 -0.333131 1.138597 1.117554 34 1 0 -1.706400 0.406851 1.987946 35 1 0 -0.117198 -2.072648 -1.668209 36 1 0 -1.769022 -2.648652 -1.351133 37 1 0 -0.384571 -3.459304 -0.593081 38 1 0 -1.019292 1.235624 -1.346944 39 1 0 -2.698133 0.024365 -2.560899 40 1 0 -5.980148 -1.232979 0.932558 41 1 0 -5.100867 -0.322005 -3.173291 42 1 0 -3.660561 1.989021 2.321210 43 1 0 3.088546 -1.148490 3.231065 44 1 0 -3.105071 4.364412 -1.057456 45 1 0 5.132283 -1.031751 2.246777 46 1 0 3.108910 -0.059965 -1.414134 47 1 0 7.285554 -0.389825 1.238631 48 1 0 5.282097 0.576154 -2.441623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536139 4.239742 6.294796 0.000000 5 N 4.972921 3.358164 6.047881 2.988013 0.000000 6 N 2.561387 5.337245 8.681418 3.079818 4.868004 7 N 5.886499 4.483294 6.304541 2.865530 1.348880 8 N 7.040613 4.496593 5.884316 4.818473 2.186739 9 N 9.346853 12.837544 15.734768 9.499785 11.231198 10 C 3.803249 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818174 12 C 3.568434 2.873867 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827549 14 C 3.954439 4.152842 6.369614 2.809248 5.007366 15 C 1.745487 4.159756 7.817685 2.984169 4.305183 16 C 5.219134 1.352134 3.584909 3.725481 3.279757 17 C 6.216639 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253786 9.939946 4.325978 5.685717 19 C 6.529116 2.337405 2.342309 4.862135 4.316474 20 C 7.368809 4.107621 2.351941 4.143653 4.597842 21 C 5.815124 3.378827 5.778009 4.225759 1.341996 22 C 1.715946 6.003192 10.123843 5.050704 5.824222 23 C 7.474329 3.588939 1.339634 4.991889 4.855149 24 C 3.982023 7.633968 11.094541 5.128281 6.686231 25 C 7.007656 4.991191 6.177028 4.081132 2.086264 26 C 4.701166 8.725074 12.399304 6.498727 7.830344 27 C 4.971841 8.047473 11.021929 4.846483 6.772073 28 C 6.076209 9.999025 13.500723 7.426578 8.872017 29 C 6.289649 9.411748 12.242458 6.027503 7.950446 30 C 6.757453 10.306462 13.428886 7.223439 8.924633 31 C 8.191466 11.705106 14.694259 8.461695 10.185197 32 H 2.791069 2.394226 6.061523 3.303417 4.044072 33 H 3.269978 3.867564 7.411384 2.534283 2.078943 34 H 3.209274 2.280918 6.431643 3.349234 2.061067 35 H 4.397440 4.980273 6.914911 2.501695 5.187876 36 H 4.821220 3.973556 5.437007 3.109105 5.134316 37 H 3.894873 4.690123 7.066010 3.832068 5.915816 38 H 5.159939 4.537408 6.326987 0.973331 2.546998 39 H 6.416318 4.488973 4.495267 2.346423 3.915077 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430026 42 H 5.669814 2.958616 5.834438 4.872423 2.128915 43 H 2.452485 6.809001 11.083061 6.082784 6.621413 44 H 7.964782 5.990649 6.595624 4.684767 3.126946 45 H 4.427669 8.699779 12.636815 6.990886 8.063970 46 H 4.900803 7.421535 10.094475 3.914675 6.097431 47 H 6.778661 10.862134 14.497749 8.467735 9.786871 48 H 7.115445 9.888889 12.361825 6.193107 8.263616 6 7 8 9 10 6 N 0.000000 7 N 5.219742 0.000000 8 N 7.042086 2.254249 0.000000 9 N 7.613453 10.939171 13.027077 0.000000 10 C 3.209974 2.970124 4.411982 10.365826 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555770 12 C 3.581025 2.426866 3.601457 10.440371 1.547696 13 C 4.646242 3.295227 4.151504 11.791671 1.531796 14 C 2.990732 5.401145 6.896868 10.057713 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533826 16 C 5.512211 4.080336 4.239036 12.904003 2.561976 17 C 5.450282 3.625335 4.532011 12.157367 2.550762 18 C 1.380407 6.091760 7.842424 6.862884 4.402049 19 C 6.838119 4.971759 4.699930 14.195388 3.854831 20 C 6.787465 4.593966 4.967205 13.508904 3.841881 21 C 6.092474 2.198801 1.321991 12.494352 3.526308 22 C 2.315317 6.488853 7.938744 7.763515 4.758421 23 C 7.360703 5.161068 5.025301 14.443278 4.321192 24 C 2.459640 6.863817 8.777042 5.388013 5.521771 25 C 6.526676 1.322102 1.355286 12.090003 4.072602 26 C 3.738953 8.063264 9.888775 4.831451 6.811541 27 C 2.839507 6.681165 8.776600 4.833390 5.579600 28 C 4.876651 8.952116 10.866457 3.508777 7.915600 29 C 4.223785 7.725842 9.861762 3.509797 6.879848 30 C 5.069494 8.800646 10.853543 2.596070 7.944426 31 C 6.473673 9.958453 12.036937 1.157859 9.274119 32 H 3.328333 4.935350 5.914347 10.939697 2.141182 33 H 3.021887 2.719779 4.205536 9.465271 2.158579 34 H 3.983176 3.302077 3.914871 11.045215 2.200462 35 H 2.745694 5.332775 7.092703 9.261797 2.808154 36 H 4.029903 5.488412 6.788943 11.017026 2.767011 37 H 3.216600 6.408051 7.849735 10.085587 3.494075 38 H 3.793332 2.056057 4.155114 9.725349 1.936520 39 H 5.212227 3.584634 4.916225 11.443652 2.722621 40 H 7.580833 5.773860 5.178970 15.045217 4.715651 41 H 7.524699 5.210710 5.614625 13.910559 4.717539 42 H 6.390507 3.226154 2.154151 13.049871 3.916043 43 H 3.357917 7.318839 8.664981 7.727041 5.768922 44 H 7.261556 2.101835 2.150317 12.339780 4.910940 45 H 4.091770 8.458383 10.125615 5.636078 7.098647 46 H 2.465311 5.913327 8.071649 5.653778 4.793331 47 H 5.842041 9.910703 11.762675 3.486958 8.898065 48 H 4.859229 7.871214 10.070675 3.488244 7.212947 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851137 4.491655 17 C 3.545278 3.662695 1.395439 3.581502 4.887163 18 C 3.670317 4.413642 5.877777 4.268769 2.216169 19 C 4.441951 4.372846 2.449436 4.864485 5.826600 20 C 4.719826 4.818154 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431326 6.004331 5.389251 22 C 3.914220 4.497971 6.158662 4.777201 2.434920 23 C 5.055962 5.075967 2.789396 5.168414 6.510608 24 C 4.938171 5.557763 7.015996 5.309525 3.584436 25 C 5.598197 3.472857 4.011136 6.515060 6.178058 26 C 6.158350 6.705465 8.314000 6.566654 4.720266 27 C 5.220261 5.804102 7.018272 5.359167 4.124492 28 C 7.352376 7.842411 9.418109 7.639642 5.970767 29 C 6.583368 7.084675 8.291886 6.625558 5.510188 30 C 7.534128 8.007024 9.407921 7.664497 6.299917 31 C 8.917968 9.344223 10.716227 8.976308 7.720203 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858856 1.092818 3.454752 4.184321 2.638500 34 H 2.721007 1.089966 2.898343 4.204261 3.024637 35 H 2.159029 4.166127 3.517008 1.090422 2.733233 36 H 2.170125 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697375 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761481 3.748611 39 H 3.728869 3.918104 2.132587 3.568128 4.905855 40 H 5.161322 5.044253 3.425975 5.658811 6.477106 41 H 5.600211 5.738209 3.423518 5.337440 6.997306 42 H 4.941257 2.861602 3.750794 6.231775 5.522243 43 H 4.949314 5.355845 7.154961 5.826335 3.494613 44 H 6.457981 4.455882 4.798662 7.242041 7.036863 45 H 6.334396 6.879536 8.581730 6.861468 4.839885 46 H 4.573005 5.191796 6.164985 4.615490 3.722030 47 H 8.290736 8.752530 10.406926 8.609135 6.866846 48 H 7.054398 7.520039 8.542410 6.965614 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767127 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398098 4.190174 6.857577 4.126807 4.810234 22 C 6.645748 7.245277 1.368252 8.000831 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744995 1.475048 9.253367 9.116282 25 C 4.530519 4.160749 7.376261 5.128556 4.793540 26 C 9.120743 9.105979 2.508359 10.482705 10.472966 27 C 8.091314 7.513282 2.483405 9.388931 8.886508 28 C 10.315662 10.099422 3.779041 11.669339 11.478151 29 C 9.414277 8.684330 3.762842 10.693721 10.045171 30 C 10.446911 9.911035 4.266838 11.764986 11.284590 31 C 11.800701 11.136593 5.705032 13.103481 12.499016 32 H 2.764790 3.838777 4.315548 3.982451 4.802754 33 H 4.122619 4.471434 3.646396 5.449180 5.723256 34 H 2.942623 4.212120 4.664347 4.231379 5.212356 35 H 4.562679 3.779964 4.065107 5.580950 4.942160 36 H 3.396565 2.952244 5.333821 4.171882 3.800954 37 H 4.583017 4.585399 4.292709 5.540186 5.537591 38 H 3.965334 2.860468 4.912197 5.016836 4.174287 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330058 4.696265 7.080713 3.993441 5.207698 43 H 7.560500 8.280079 2.212982 8.906814 9.541342 44 H 5.404999 4.680722 8.118810 5.875285 5.197053 45 H 9.245222 9.498284 2.735605 10.610027 10.839687 46 H 7.320719 6.546656 2.670843 8.573792 7.909270 47 H 11.252726 11.133499 4.656008 12.615141 12.510775 48 H 9.752997 8.767702 4.633069 10.977101 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758933 8.821417 0.000000 24 C 7.918242 2.537393 9.766436 0.000000 25 C 2.090236 7.695702 5.221098 8.150201 0.000000 26 C 9.003344 3.025035 11.070239 1.401045 9.316720 27 C 8.078632 3.766075 9.710878 1.400617 7.961565 28 C 10.076495 4.406671 12.172460 2.421670 10.187078 29 C 9.257093 4.947784 10.945544 2.421382 8.959863 30 C 10.190582 5.204646 12.115778 2.791944 10.024436 31 C 11.451368 6.618714 13.392896 4.230154 11.141275 32 H 4.771640 4.231919 4.832360 5.696926 5.925474 33 H 3.247463 3.810813 6.103120 4.673990 3.887818 34 H 2.644020 4.430028 5.190934 5.953029 4.134143 35 H 6.319813 4.864815 5.706899 4.855057 6.508473 36 H 5.987920 5.799209 4.310920 6.371325 6.459723 37 H 6.876794 4.681376 5.933982 5.332515 7.535318 38 H 3.771932 5.618742 5.064299 5.613404 3.253627 39 H 4.686723 7.215969 3.373129 7.353766 4.248601 40 H 4.576607 8.516311 2.162656 9.981162 5.824615 41 H 5.648939 9.387087 2.140922 9.782584 5.311060 42 H 1.081176 6.848196 4.882647 8.255993 3.151150 43 H 7.545268 1.079838 9.791164 2.941994 8.480704 44 H 3.134362 8.546846 5.754867 8.764147 1.080414 45 H 9.151739 2.730050 11.315509 2.161486 9.687306 46 H 7.431252 4.028051 8.798809 2.145880 7.197901 47 H 10.952626 5.071800 13.167735 3.406368 11.125334 48 H 9.584153 5.889881 11.097362 3.406282 9.060953 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148988 8.075957 7.527904 8.390402 33 H 5.777835 4.945415 6.873917 6.188626 7.049751 34 H 6.985799 6.416536 8.216175 7.736897 8.546365 35 H 6.174894 4.652173 7.114090 5.834910 6.967775 36 H 7.647706 6.341373 8.703459 7.575793 8.671479 37 H 6.463139 5.534414 7.556033 6.774764 7.691194 38 H 6.953299 5.251510 7.813085 6.339543 7.545557 39 H 8.744633 6.943001 9.630141 8.022098 9.308766 40 H 11.152241 10.223584 12.387285 11.555198 12.571287 41 H 11.163647 9.422912 12.095392 10.502768 11.794634 42 H 9.271278 8.578465 10.424457 9.811944 10.669341 43 H 2.918954 4.303488 4.249724 5.302158 5.278857 44 H 9.937156 8.431433 10.706460 9.320337 10.423670 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374561 3.334601 0.000000 34 H 9.924525 2.566977 1.782948 0.000000 35 H 8.216349 3.061723 4.256665 4.694778 0.000000 36 H 9.955436 2.505352 4.743359 4.526529 1.777876 37 H 9.003790 2.489528 4.906079 4.832813 1.774882 38 H 8.724929 4.038435 2.560074 3.504350 3.444074 39 H 10.465612 4.291178 4.512844 4.671382 3.443193 40 H 13.936270 4.519377 6.127593 4.697638 6.468633 41 H 12.945121 5.776041 6.578451 6.220290 5.492447 42 H 11.977051 4.679783 3.639204 2.536350 6.705821 43 H 6.621325 5.168726 4.626615 5.191911 5.927373 44 H 11.452033 6.865456 4.777050 5.185850 7.122931 45 H 4.587883 6.828339 5.988013 6.993150 6.630809 46 H 4.602632 5.585725 4.437752 5.914328 3.810934 47 H 2.673017 8.952837 7.771428 9.058223 8.129105 48 H 2.673021 8.063402 6.671946 8.275798 6.063556 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077629 4.621777 2.399863 0.000000 40 H 4.995293 6.212453 5.991679 4.955479 0.000000 41 H 4.453621 6.224434 4.735082 2.503623 4.296627 42 H 6.210639 6.993529 4.582496 5.349872 4.205963 43 H 6.844194 5.659196 6.596704 8.270918 9.355826 44 H 7.145233 8.296223 3.771418 4.611069 6.599773 45 H 7.949046 6.662844 7.476476 9.249029 11.191683 46 H 5.522635 4.943081 4.327253 5.919791 9.460121 47 H 9.684758 8.462133 8.848602 10.690275 13.295994 48 H 7.829868 7.198136 6.429675 8.000173 11.895218 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429062 7.498150 0.000000 44 H 5.515657 4.167306 9.335116 0.000000 45 H 11.601648 9.297565 2.271412 10.387037 0.000000 46 H 8.400222 7.998555 4.771078 7.636485 4.294261 47 H 13.148882 11.253814 4.707468 11.655037 2.462723 48 H 10.447390 10.229952 6.321824 9.306525 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464783965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2518 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000384 -0.000003138 -0.000001867 2 9 0.000000226 -0.000002424 -0.000000628 3 9 -0.000000105 0.000001236 -0.000000301 4 8 -0.000000100 0.000001365 0.000000557 5 7 -0.000000138 -0.000001094 0.000002762 6 7 0.000000098 -0.000000134 -0.000001312 7 7 -0.000000284 0.000000196 0.000003699 8 7 -0.000000189 -0.000001183 0.000004748 9 7 -0.000000243 0.000002739 0.000000107 10 6 0.000000010 0.000000025 0.000000043 11 6 0.000000107 -0.000000403 -0.000001648 12 6 0.000000121 -0.000001341 0.000001337 13 6 -0.000000078 0.000000324 -0.000000058 14 6 0.000000098 0.000000996 -0.000002828 15 6 0.000000267 -0.000001087 -0.000001577 16 6 0.000000093 -0.000000876 -0.000000316 17 6 -0.000000160 0.000001897 0.000000217 18 6 0.000000131 -0.000001104 -0.000001374 19 6 0.000000119 -0.000000623 -0.000000434 20 6 -0.000000229 0.000002224 0.000000100 21 6 0.000000035 -0.000002073 0.000003449 22 6 0.000000368 -0.000002776 -0.000001569 23 6 -0.000000080 0.000000945 -0.000000205 24 6 0.000000100 -0.000000307 -0.000001025 25 6 -0.000000332 0.000000131 0.000004829 26 6 0.000000185 -0.000001093 -0.000001269 27 6 -0.000000094 0.000001280 -0.000000510 28 6 0.000000071 -0.000000367 -0.000000925 29 6 -0.000000180 0.000002098 -0.000000193 30 6 -0.000000068 0.000001285 -0.000000477 31 6 -0.000000216 0.000002082 -0.000000131 32 1 0.000000266 -0.000001395 -0.000002100 33 1 0.000000040 -0.000001422 0.000001561 34 1 0.000000184 -0.000002569 0.000000779 35 1 -0.000000033 0.000001999 -0.000002381 36 1 0.000000052 0.000001487 -0.000002893 37 1 0.000000187 0.000000676 -0.000004030 38 1 -0.000000281 0.000001519 0.000001726 39 1 -0.000000285 0.000002882 0.000000451 40 1 0.000000189 -0.000001611 -0.000000708 41 1 -0.000000341 0.000003436 0.000000290 42 1 0.000000087 -0.000003113 0.000002922 43 1 0.000000438 -0.000003713 -0.000001607 44 1 -0.000000454 0.000001034 0.000005753 45 1 0.000000339 -0.000002333 -0.000001722 46 1 -0.000000146 0.000001942 -0.000000297 47 1 0.000000170 -0.000000969 -0.000001174 48 1 -0.000000329 0.000003349 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005753 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 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= -3.82D-11 DEPred=-3.67D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.31310659D-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: 0.93171 0.06829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.520279D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560118 2.612006 2 9 0 -3.552216 -0.911050 1.745656 3 9 0 -6.943068 -0.983049 -1.477823 4 8 0 -0.785009 0.298147 -1.230218 5 7 0 -2.192998 2.003643 0.779030 6 7 0 1.566535 -1.041453 0.239806 7 7 0 -1.985884 2.739952 -0.332019 8 7 0 -3.815962 3.469105 0.763785 9 7 0 8.688785 0.796550 -1.724871 10 6 0 -1.505403 -0.183538 -0.122284 11 6 0 -0.868993 -1.543423 0.285286 12 6 0 -1.379024 0.831674 1.039067 13 6 0 -2.976900 -0.398783 -0.489387 14 6 0 -0.780937 -2.493024 -0.912061 15 6 0 0.495681 -1.356655 0.897390 16 6 0 -3.934029 -0.757222 0.457703 17 6 0 -3.423576 -0.245644 -1.802505 18 6 0 2.664848 -0.936494 1.069394 19 6 0 -5.270648 -0.959337 0.161951 20 6 0 -4.756594 -0.439907 -2.153067 21 6 0 -3.293496 2.441124 1.410272 22 6 0 2.410087 -1.179589 2.391557 23 6 0 -5.655593 -0.793382 -1.159932 24 6 0 3.969125 -0.574430 0.483273 25 6 0 -2.982724 3.607692 -0.296077 26 6 0 5.153931 -0.668042 1.225162 27 6 0 4.027203 -0.127089 -0.842713 28 6 0 6.370080 -0.314307 0.662830 29 6 0 5.239220 0.227625 -1.415847 30 6 0 6.414222 0.135986 -0.662048 31 6 0 7.674204 0.501930 -1.251100 32 1 0 -1.523717 -1.975475 1.049588 33 1 0 -0.333132 1.138596 1.117557 34 1 0 -1.706404 0.406850 1.987946 35 1 0 -0.117198 -2.072649 -1.668207 36 1 0 -1.769023 -2.648653 -1.351131 37 1 0 -0.384572 -3.459305 -0.593077 38 1 0 -1.019292 1.235623 -1.346943 39 1 0 -2.698130 0.024364 -2.560898 40 1 0 -5.980149 -1.232981 0.932554 41 1 0 -5.100864 -0.322006 -3.173294 42 1 0 -3.660563 1.989023 2.321210 43 1 0 3.088547 -1.148494 3.231065 44 1 0 -3.105066 4.364417 -1.057453 45 1 0 5.132283 -1.031750 2.246776 46 1 0 3.108909 -0.059965 -1.414135 47 1 0 7.285554 -0.389824 1.238629 48 1 0 5.282095 0.576155 -2.441624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536138 4.239743 6.294796 0.000000 5 N 4.972924 3.358165 6.047882 2.988014 0.000000 6 N 2.561388 5.337247 8.681417 3.079815 4.868004 7 N 5.886501 4.483296 6.304544 2.865532 1.348880 8 N 7.040616 4.496598 5.884324 4.818475 2.186739 9 N 9.346853 12.837546 15.734765 9.499783 11.231198 10 C 3.803250 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349564 2.386459 3.818174 12 C 3.568436 2.873868 6.370756 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954438 4.152841 6.369613 2.809248 5.007366 15 C 1.745487 4.159759 7.817686 2.984168 4.305183 16 C 5.219137 1.352134 3.584909 3.725481 3.279759 17 C 6.216640 3.612307 3.610541 2.754135 3.638398 18 C 2.535675 6.253788 9.939946 4.325977 5.685718 19 C 6.529119 2.337405 2.342309 4.862135 4.316476 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815128 3.378830 5.778012 4.225760 1.341996 22 C 1.715946 6.003196 10.123845 5.050703 5.824225 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633970 11.094540 5.128278 6.686232 25 C 7.007658 4.991195 6.177034 4.081134 2.086264 26 C 4.701166 8.725077 12.399304 6.498725 7.830345 27 C 4.971841 8.047474 11.021927 4.846480 6.772073 28 C 6.076209 9.999028 13.500722 7.426576 8.872017 29 C 6.289649 9.411750 12.242455 6.027501 7.950446 30 C 6.757453 10.306465 13.428884 7.223437 8.924633 31 C 8.191466 11.705108 14.694257 8.461693 10.185197 32 H 2.791069 2.394226 6.061524 3.303417 4.044072 33 H 3.269978 3.867565 7.411385 2.534285 2.078943 34 H 3.209279 2.280918 6.431643 3.349234 2.061067 35 H 4.397438 4.980273 6.914909 2.501695 5.187877 36 H 4.821219 3.973554 5.437006 3.109105 5.134315 37 H 3.894871 4.690122 7.066009 3.832068 5.915816 38 H 5.159940 4.537409 6.326986 0.973331 2.546999 39 H 6.416318 4.488973 4.495267 2.346423 3.915077 40 H 6.945648 2.580627 2.607604 5.831931 4.984157 41 H 8.321792 5.190506 2.589462 4.773545 5.430027 42 H 5.669818 2.958618 5.834441 4.872424 2.128915 43 H 2.452485 6.809005 11.083064 6.082784 6.621416 44 H 7.964783 5.990652 6.595632 4.684769 3.126947 45 H 4.427669 8.699783 12.636816 6.990885 8.063971 46 H 4.900803 7.421537 10.094472 3.914673 6.097430 47 H 6.778661 10.862137 14.497749 8.467733 9.786872 48 H 7.115445 9.888890 12.361821 6.193104 8.263616 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613453 10.939169 13.027075 0.000000 10 C 3.209974 2.970125 4.411984 10.365825 0.000000 11 C 2.487135 4.469431 5.834298 10.043273 1.555770 12 C 3.581025 2.426866 3.601457 10.440372 1.547696 13 C 4.646241 3.295229 4.151509 11.791670 1.531796 14 C 2.990732 5.401146 6.896870 10.057713 2.546041 15 C 1.295568 4.944876 6.472718 8.867892 2.533826 16 C 5.512211 4.080338 4.239041 12.904003 2.561977 17 C 5.450281 3.625337 4.532016 12.157364 2.550762 18 C 1.380407 6.091759 7.842424 6.862884 4.402049 19 C 6.838119 4.971762 4.699937 14.195387 3.854831 20 C 6.787464 4.593969 4.967211 13.508901 3.841881 21 C 6.092474 2.198801 1.321991 12.494351 3.526309 22 C 2.315317 6.488854 7.938746 7.763515 4.758422 23 C 7.360702 5.161070 5.025308 14.443276 4.321192 24 C 2.459640 6.863816 8.777041 5.388013 5.521771 25 C 6.526674 1.322102 1.355286 12.090000 4.072604 26 C 3.738953 8.063262 9.888774 4.831451 6.811540 27 C 2.839506 6.681164 8.776599 4.833390 5.579600 28 C 4.876651 8.952114 10.866455 3.508777 7.915600 29 C 4.223785 7.725840 9.861760 3.509797 6.879847 30 C 5.069494 8.800644 10.853541 2.596070 7.944425 31 C 6.473673 9.958451 12.036935 1.157859 9.274118 32 H 3.328333 4.935351 5.914349 10.939696 2.141182 33 H 3.021887 2.719780 4.205536 9.465273 2.158579 34 H 3.983178 3.302077 3.914871 11.045218 2.200462 35 H 2.745694 5.332777 7.092705 9.261796 2.808154 36 H 4.029903 5.488413 6.788946 11.017026 2.767011 37 H 3.216601 6.408052 7.849737 10.085588 3.494075 38 H 3.793329 2.056059 4.155115 9.725347 1.936520 39 H 5.212225 3.584636 4.916229 11.443647 2.722620 40 H 7.580833 5.773863 5.178976 15.045217 4.715652 41 H 7.524697 5.210713 5.614631 13.910554 4.717539 42 H 6.390507 3.226154 2.154151 13.049872 3.916044 43 H 3.357917 7.318841 8.664984 7.727042 5.768923 44 H 7.261554 2.101835 2.150317 12.339775 4.910943 45 H 4.091770 8.458382 10.125614 5.636078 7.098647 46 H 2.465310 5.913325 8.071648 5.653778 4.793330 47 H 5.842041 9.910701 11.762673 3.486958 8.898065 48 H 4.859229 7.871211 10.070673 3.488244 7.212946 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851137 4.491656 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670316 4.413643 5.877777 4.268768 2.216169 19 C 4.441952 4.372846 2.449436 4.864484 5.826602 20 C 4.719826 4.818155 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431328 6.004332 5.389252 22 C 3.914220 4.497974 6.158663 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168413 6.510608 24 C 4.938171 5.557764 7.015996 5.309524 3.584436 25 C 5.598199 3.472857 4.011140 6.515062 6.178058 26 C 6.158350 6.705467 8.314000 6.566653 4.720266 27 C 5.220261 5.804103 7.018271 5.359166 4.124492 28 C 7.352376 7.842412 9.418109 7.639641 5.970767 29 C 6.583368 7.084676 8.291885 6.625558 5.510188 30 C 7.534127 8.007025 9.407921 7.664496 6.299916 31 C 8.917968 9.344224 10.716226 8.976307 7.720202 32 H 1.095212 2.810895 2.639345 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184321 2.638500 34 H 2.721007 1.089966 2.898342 4.204260 3.024639 35 H 2.159029 4.166128 3.517007 1.090422 2.733232 36 H 2.170125 4.240025 2.695085 1.092390 3.442962 37 H 2.162588 4.697375 4.012195 1.092042 2.723505 38 H 3.226431 2.446554 2.690524 3.761481 3.748610 39 H 3.728869 3.918104 2.132587 3.568128 4.905854 40 H 5.161323 5.044254 3.425975 5.658810 6.477107 41 H 5.600211 5.738210 3.423518 5.337440 6.997306 42 H 4.941258 2.861602 3.750795 6.231776 5.522245 43 H 4.949314 5.355849 7.154962 5.826333 3.494613 44 H 6.457983 4.455883 4.798667 7.242044 7.036864 45 H 6.334396 6.879537 8.581730 6.861468 4.839885 46 H 4.573006 5.191797 6.164984 4.615490 3.722030 47 H 8.290735 8.752531 10.406925 8.609134 6.866846 48 H 7.054398 7.520040 8.542408 6.965613 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398101 4.190176 6.857578 4.126811 4.810237 22 C 6.645750 7.245277 1.368252 8.000834 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744993 1.475048 9.253368 9.116280 25 C 4.530523 4.160754 7.376260 5.128561 4.793546 26 C 9.120744 9.105977 2.508359 10.482706 10.472965 27 C 8.091314 7.513280 2.483405 9.388931 8.886505 28 C 10.315663 10.099420 3.779041 11.669339 11.478149 29 C 9.414277 8.684327 3.762842 10.693720 10.045168 30 C 10.446912 9.911032 4.266838 11.764986 11.284588 31 C 11.800701 11.136590 5.705032 13.103480 12.499013 32 H 2.764791 3.838778 4.315548 3.982452 4.802756 33 H 4.122620 4.471435 3.646397 5.449180 5.723257 34 H 2.942622 4.212119 4.664350 4.231378 5.212356 35 H 4.562679 3.779963 4.065106 5.580948 4.942158 36 H 3.396563 2.952243 5.333820 4.171880 3.800953 37 H 4.583016 4.585398 4.292709 5.540185 5.537591 38 H 3.965334 2.860467 4.912195 5.016836 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330060 4.696266 7.080715 3.993444 5.207700 43 H 7.560503 8.280080 2.212982 8.906817 9.541343 44 H 5.405004 4.680728 8.118808 5.875291 5.197061 45 H 9.245224 9.498283 2.735606 10.610029 10.839686 46 H 7.320718 6.546653 2.670844 8.573791 7.909267 47 H 11.252727 11.133497 4.656008 12.615141 12.510773 48 H 9.752996 8.767699 4.633069 10.977100 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758937 8.821418 0.000000 24 C 7.918242 2.537393 9.766435 0.000000 25 C 2.090236 7.695703 5.221104 8.150199 0.000000 26 C 9.003344 3.025035 11.070239 1.401045 9.316717 27 C 8.078632 3.766075 9.710876 1.400617 7.961562 28 C 10.076496 4.406671 12.172459 2.421670 10.187075 29 C 9.257093 4.947784 10.945542 2.421382 8.959860 30 C 10.190582 5.204646 12.115776 2.791944 10.024434 31 C 11.451367 6.618714 13.392894 4.230154 11.141272 32 H 4.771641 4.231918 4.832361 5.696925 5.925476 33 H 3.247463 3.810815 6.103121 4.673991 3.887818 34 H 2.644020 4.430033 5.190933 5.953032 4.134143 35 H 6.319814 4.864813 5.706898 4.855056 6.508475 36 H 5.987920 5.799208 4.310918 6.371325 6.459726 37 H 6.876795 4.681375 5.933981 5.332515 7.535320 38 H 3.771932 5.618743 5.064299 5.613402 3.253628 39 H 4.686724 7.215969 3.373129 7.353763 4.248605 40 H 4.576611 8.516314 2.162656 9.981163 5.824621 41 H 5.648942 9.387087 2.140922 9.782582 5.311066 42 H 1.081176 6.848200 4.882650 8.255995 3.151150 43 H 7.545271 1.079838 9.791167 2.941994 8.480706 44 H 3.134362 8.546846 5.754874 8.764144 1.080414 45 H 9.151740 2.730049 11.315509 2.161486 9.687304 46 H 7.431252 4.028051 8.798807 2.145881 7.197899 47 H 10.952627 5.071800 13.167735 3.406368 11.125331 48 H 9.584152 5.889881 11.097359 3.406282 9.060950 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148988 8.075957 7.527904 8.390402 33 H 5.777836 4.945416 6.873918 6.188628 7.049753 34 H 6.985802 6.416539 8.216178 7.736900 8.546368 35 H 6.174893 4.652172 7.114089 5.834909 6.967774 36 H 7.647705 6.341372 8.703459 7.575792 8.671479 37 H 6.463139 5.534414 7.556033 6.774765 7.691195 38 H 6.953297 5.251508 7.813084 6.339541 7.545555 39 H 8.744630 6.942997 9.630138 8.022094 9.308762 40 H 11.152243 10.223584 12.387286 11.555198 12.571287 41 H 11.163645 9.422909 12.095389 10.502764 11.794631 42 H 9.271280 8.578466 10.424459 9.811944 10.669342 43 H 2.918954 4.303488 4.249724 5.302159 5.278857 44 H 9.937153 8.431429 10.706456 9.320333 10.423666 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374563 3.334599 0.000000 34 H 9.924528 2.566976 1.782948 0.000000 35 H 8.216348 3.061723 4.256666 4.694779 0.000000 36 H 9.955436 2.505353 4.743359 4.526528 1.777876 37 H 9.003790 2.489528 4.906079 4.832813 1.774882 38 H 8.724927 4.038435 2.560076 3.504351 3.444073 39 H 10.465608 4.291179 4.512845 4.671382 3.443192 40 H 13.936270 4.519379 6.127594 4.697637 6.468632 41 H 12.945117 5.776043 6.578452 6.220289 5.492446 42 H 11.977052 4.679784 3.639203 2.536350 6.705822 43 H 6.621325 5.168726 4.626617 5.191916 5.927371 44 H 11.452029 6.865458 4.777050 5.185851 7.122934 45 H 4.587883 6.828339 5.988013 6.993154 6.630808 46 H 4.602632 5.585726 4.437754 5.914330 3.810934 47 H 2.673017 8.952837 7.771429 9.058227 8.129104 48 H 2.673021 8.063402 6.671948 8.275800 6.063555 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797242 0.000000 39 H 3.077629 4.621777 2.399861 0.000000 40 H 4.995291 6.212452 5.991679 4.955479 0.000000 41 H 4.453620 6.224433 4.735081 2.503623 4.296627 42 H 6.210639 6.993530 4.582496 5.349873 4.205966 43 H 6.844193 5.659194 6.596705 8.270917 9.355829 44 H 7.145236 8.296225 3.771420 4.611074 6.599780 45 H 7.949046 6.662844 7.476474 9.249026 11.191686 46 H 5.522634 4.943082 4.327251 5.919787 9.460121 47 H 9.684757 8.462133 8.848600 10.690272 13.295995 48 H 7.829867 7.198137 6.429673 8.000168 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429063 7.498156 0.000000 44 H 5.515664 4.167306 9.335117 0.000000 45 H 11.601646 9.297567 2.271412 10.387034 0.000000 46 H 8.400219 7.998556 4.771078 7.636482 4.294261 47 H 13.148879 11.253816 4.707467 11.655033 2.462723 48 H 10.447386 10.229952 6.321824 9.306521 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462280226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1446 733. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 1 cycles NFock= 1 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 0.000000443 -0.000003116 -0.000001905 2 9 0.000000367 -0.000002413 -0.000000567 3 9 -0.000000067 0.000001279 -0.000000214 4 8 -0.000000247 0.000001467 0.000000581 5 7 0.000000098 -0.000001103 0.000002833 6 7 0.000000195 -0.000000387 -0.000001333 7 7 -0.000000194 0.000000336 0.000003602 8 7 -0.000000326 -0.000001524 0.000004624 9 7 -0.000000259 0.000002756 0.000000172 10 6 0.000000014 -0.000000001 0.000000017 11 6 0.000000162 -0.000000414 -0.000001701 12 6 0.000000106 -0.000001399 0.000001239 13 6 0.000000026 0.000000353 0.000000037 14 6 0.000000082 0.000001027 -0.000002819 15 6 0.000000025 -0.000001037 -0.000001538 16 6 0.000000051 -0.000000917 -0.000000426 17 6 -0.000000248 0.000001892 0.000000159 18 6 0.000000338 -0.000001131 -0.000001164 19 6 0.000000103 -0.000000612 -0.000000439 20 6 -0.000000207 0.000002228 0.000000147 21 6 -0.000000044 -0.000001708 0.000003571 22 6 0.000000301 -0.000002594 -0.000001672 23 6 -0.000000124 0.000000948 -0.000000286 24 6 0.000000049 -0.000000364 -0.000001058 25 6 -0.000000408 -0.000000009 0.000004867 26 6 0.000000137 -0.000001116 -0.000001325 27 6 -0.000000047 0.000001313 -0.000000471 28 6 0.000000103 -0.000000335 -0.000000970 29 6 -0.000000227 0.000002096 -0.000000190 30 6 -0.000000152 0.000001277 -0.000000410 31 6 -0.000000096 0.000002084 -0.000000209 32 1 0.000000244 -0.000001416 -0.000002095 33 1 0.000000021 -0.000001386 0.000001493 34 1 0.000000199 -0.000002566 0.000000828 35 1 -0.000000040 0.000002003 -0.000002378 36 1 0.000000038 0.000001463 -0.000002909 37 1 0.000000205 0.000000653 -0.000004040 38 1 -0.000000246 0.000001550 0.000001742 39 1 -0.000000308 0.000002878 0.000000436 40 1 0.000000195 -0.000001604 -0.000000714 41 1 -0.000000347 0.000003442 0.000000318 42 1 0.000000127 -0.000003138 0.000002971 43 1 0.000000424 -0.000003681 -0.000001616 44 1 -0.000000486 0.000000959 0.000005742 45 1 0.000000324 -0.000002364 -0.000001673 46 1 -0.000000161 0.000001942 -0.000000304 47 1 0.000000159 -0.000000968 -0.000001177 48 1 -0.000000303 0.000003356 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005742 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000132 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 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00282 0.00331 0.00479 0.00615 Eigenvalues --- 0.00930 0.01039 0.01277 0.01458 0.01513 Eigenvalues --- 0.01680 0.01864 0.01963 0.02094 0.02106 Eigenvalues --- 0.02147 0.02155 0.02180 0.02188 0.02200 Eigenvalues --- 0.02205 0.02211 0.02219 0.02237 0.02258 Eigenvalues --- 0.02273 0.02278 0.02283 0.02336 0.02492 Eigenvalues --- 0.02507 0.02776 0.02821 0.03081 0.04053 Eigenvalues --- 0.04896 0.05087 0.05218 0.05472 0.05592 Eigenvalues --- 0.05646 0.05738 0.06127 0.06564 0.07024 Eigenvalues --- 0.07853 0.08304 0.08355 0.09268 0.12574 Eigenvalues --- 0.14424 0.14567 0.15736 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16021 0.16086 0.16221 0.16247 0.17128 Eigenvalues --- 0.17848 0.19717 0.20361 0.21513 0.22031 Eigenvalues --- 0.22467 0.22714 0.23408 0.23969 0.24019 Eigenvalues --- 0.24322 0.24588 0.24914 0.24982 0.25142 Eigenvalues --- 0.25341 0.25765 0.25999 0.26978 0.27814 Eigenvalues --- 0.28211 0.29123 0.29559 0.30755 0.31588 Eigenvalues --- 0.32619 0.32917 0.33839 0.34154 0.34444 Eigenvalues --- 0.34565 0.34578 0.34672 0.34972 0.35217 Eigenvalues --- 0.35412 0.35475 0.35516 0.35553 0.35637 Eigenvalues --- 0.35669 0.35718 0.35922 0.36095 0.36272 Eigenvalues --- 0.37095 0.39814 0.40580 0.42396 0.42561 Eigenvalues --- 0.43089 0.43215 0.44616 0.45903 0.46374 Eigenvalues --- 0.46750 0.46915 0.47364 0.47593 0.47635 Eigenvalues --- 0.47986 0.48795 0.49939 0.50595 0.52654 Eigenvalues --- 0.53016 0.53288 0.54753 0.56880 0.60785 Eigenvalues --- 0.63668 0.65879 1.29169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.14718690D-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= 1.80401501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53601 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89467 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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-0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.710838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560085 2.611991 2 9 0 -3.552175 -0.911031 1.745667 3 9 0 -6.943086 -0.983032 -1.477750 4 8 0 -0.785021 0.298164 -1.230250 5 7 0 -2.193011 2.003646 0.779016 6 7 0 1.566549 -1.041446 0.239793 7 7 0 -1.985947 2.739942 -0.332052 8 7 0 -3.816042 3.469034 0.763767 9 7 0 8.688836 0.796508 -1.724819 10 6 0 -1.505398 -0.183522 -0.122306 11 6 0 -0.868982 -1.543406 0.285260 12 6 0 -1.379006 0.831697 1.039039 13 6 0 -2.976900 -0.398773 -0.489386 14 6 0 -0.780922 -2.493002 -0.912089 15 6 0 0.495689 -1.356636 0.897372 16 6 0 -3.934012 -0.757209 0.457721 17 6 0 -3.423598 -0.245637 -1.802497 18 6 0 2.664857 -0.936486 1.069388 19 6 0 -5.270636 -0.959322 0.161993 20 6 0 -4.756623 -0.439898 -2.153035 21 6 0 -3.293518 2.441092 1.410267 22 6 0 2.410084 -1.179565 2.391551 23 6 0 -5.655605 -0.793369 -1.159883 24 6 0 3.969142 -0.574436 0.483276 25 6 0 -2.982826 3.607638 -0.296111 26 6 0 5.153944 -0.668091 1.225165 27 6 0 4.027231 -0.127062 -0.842698 28 6 0 6.370101 -0.314366 0.662844 29 6 0 5.239257 0.227642 -1.415821 30 6 0 6.414255 0.135960 -0.662022 31 6 0 7.674246 0.501894 -1.251060 32 1 0 -1.523708 -1.975461 1.049559 33 1 0 -0.333118 1.138639 1.117496 34 1 0 -1.706350 0.406874 1.987931 35 1 0 -0.117185 -2.072623 -1.668233 36 1 0 -1.769007 -2.648635 -1.351159 37 1 0 -0.384553 -3.459283 -0.593107 38 1 0 -1.019319 1.235635 -1.346978 39 1 0 -2.698167 0.024370 -2.560905 40 1 0 -5.980126 -1.232961 0.932609 41 1 0 -5.100911 -0.321999 -3.173256 42 1 0 -3.660551 1.988990 2.321219 43 1 0 3.088538 -1.148464 3.231065 44 1 0 -3.105215 4.364341 -1.057500 45 1 0 5.132286 -1.031827 2.246769 46 1 0 3.108939 -0.059905 -1.414119 47 1 0 7.285573 -0.389918 1.238643 48 1 0 5.282141 0.576199 -2.441588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.732972 4.679090 0.000000 4 O 4.536148 4.239738 6.294798 0.000000 5 N 4.972907 3.358137 6.047847 2.988018 0.000000 6 N 2.561387 5.337228 8.681432 3.079849 4.868022 7 N 5.886506 4.483256 6.304473 2.865530 1.348880 8 N 7.040591 4.496523 5.884190 4.818465 2.186739 9 N 9.346850 12.837535 15.734827 9.499837 11.231249 10 C 3.803242 2.864941 5.660821 1.406593 2.463513 11 C 2.835444 3.119649 6.349564 2.386462 3.818170 12 C 3.568420 2.873862 6.370750 2.405649 1.450408 13 C 4.986758 2.364068 4.129026 2.416388 2.827533 14 C 3.954444 4.152848 6.369636 2.809244 5.007362 15 C 1.745486 4.159732 7.817682 2.984185 4.305184 16 C 5.219100 1.352135 3.584908 3.725480 3.279732 17 C 6.216629 3.612306 3.610541 2.754138 3.638383 18 C 2.535674 6.253758 9.939953 4.326010 5.685735 19 C 6.529080 2.337406 2.342308 4.862135 4.316443 20 C 7.368794 4.107620 2.351941 4.143656 4.597819 21 C 5.815092 3.378775 5.777941 4.225757 1.341996 22 C 1.715946 6.003150 10.123829 5.050726 5.824224 23 C 7.474302 3.588940 1.339634 4.991891 4.855119 24 C 3.982022 7.633946 11.094562 5.128321 6.686262 25 C 7.007653 4.991130 6.176907 4.081124 2.086263 26 C 4.701163 8.725047 12.399318 6.498771 7.830388 27 C 4.971841 8.047462 11.021971 4.846524 6.772096 28 C 6.076205 9.999003 13.500748 7.426626 8.872066 29 C 6.289649 9.411740 12.242510 6.027548 7.950478 30 C 6.757450 10.306448 13.428928 7.223488 8.924677 31 C 8.191464 11.705095 14.694312 8.461746 10.185245 32 H 2.791067 2.394213 6.061507 3.303417 4.044064 33 H 3.270001 3.867567 7.411375 2.534271 2.078944 34 H 3.209227 2.280928 6.431655 3.349232 2.061067 35 H 4.397447 4.980278 6.914942 2.501693 5.187875 36 H 4.821222 3.973574 5.437035 3.109095 5.134310 37 H 3.894881 4.690126 7.066029 3.832067 5.915812 38 H 5.159952 4.537399 6.326975 0.973331 2.547007 39 H 6.416321 4.488972 4.495267 2.346429 3.915072 40 H 6.945602 2.580630 2.607602 5.831930 4.984121 41 H 8.321780 5.190506 2.589463 4.773549 5.430005 42 H 5.669762 2.958568 5.834390 4.872421 2.128915 43 H 2.452484 6.808953 11.083040 6.082806 6.621412 44 H 7.964786 5.990582 6.595473 4.684755 3.126945 45 H 4.427664 8.699745 12.636813 6.990928 8.064017 46 H 4.900804 7.421530 10.094524 3.914709 6.097438 47 H 6.778657 10.862109 14.497770 8.467785 9.786928 48 H 7.115446 9.888887 12.361892 6.193150 8.263643 6 7 8 9 10 6 N 0.000000 7 N 5.219783 0.000000 8 N 7.042107 2.254250 0.000000 9 N 7.613457 10.939275 13.027180 0.000000 10 C 3.209986 2.970111 4.411957 10.365853 0.000000 11 C 2.487136 4.469424 5.834268 10.043281 1.555770 12 C 3.581027 2.426864 3.601454 10.440382 1.547696 13 C 4.646253 3.295189 4.151444 11.791708 1.531796 14 C 2.990730 5.401133 6.896835 10.057719 2.546041 15 C 1.295568 4.944892 6.472709 8.867895 2.533829 16 C 5.512210 4.080290 4.238952 12.904023 2.561974 17 C 5.450306 3.625290 4.531943 12.157432 2.550763 18 C 1.380407 6.091810 7.842454 6.862884 4.402059 19 C 6.838122 4.971702 4.699821 14.195417 3.854829 20 C 6.787488 4.593910 4.967110 13.508975 3.841881 21 C 6.092482 2.198802 1.321991 12.494408 3.526294 22 C 2.315317 6.488886 7.938754 7.763510 4.758422 23 C 7.360716 5.161005 5.025187 14.443332 4.321191 24 C 2.459641 6.863888 8.777097 5.388012 5.521788 25 C 6.526713 1.322102 1.355286 12.090134 4.072578 26 C 3.738951 8.063354 9.888850 4.831450 6.811558 27 C 2.839514 6.681227 8.776650 4.833391 5.579619 28 C 4.876651 8.952216 10.866546 3.508776 7.915622 29 C 4.223792 7.725916 9.861829 3.509798 6.879870 30 C 5.069497 8.800739 10.853628 2.596070 7.944449 31 C 6.473677 9.958553 12.037033 1.157859 9.274144 32 H 3.328332 4.935336 5.914305 10.939700 2.141179 33 H 3.021898 2.719781 4.205548 9.465276 2.158578 34 H 3.983151 3.302076 3.914870 11.045190 2.200466 35 H 2.745697 5.332770 7.092682 9.261809 2.808154 36 H 4.029903 5.488388 6.788898 11.017037 2.767011 37 H 3.216591 6.408042 7.849701 10.085579 3.494075 38 H 3.793370 2.056061 4.155115 9.725423 1.936519 39 H 5.212262 3.584602 4.916178 11.443734 2.722624 40 H 7.580830 5.773802 5.178854 15.045235 4.715650 41 H 7.524728 5.210654 5.614532 13.910648 4.717540 42 H 6.390497 3.226154 2.154151 13.049896 3.916031 43 H 3.357917 7.318873 8.664991 7.727033 5.768921 44 H 7.261603 2.101834 2.150317 12.339950 4.910912 45 H 4.091763 8.458476 10.125692 5.636077 7.098662 46 H 2.465322 5.913365 8.071677 5.653779 4.793347 47 H 5.842039 9.910812 11.762775 3.486955 8.898088 48 H 4.859238 7.871279 10.070737 3.488246 7.212970 11 12 13 14 15 11 C 0.000000 12 C 2.543505 0.000000 13 C 2.520631 2.530495 0.000000 14 C 1.530730 3.901054 3.063788 0.000000 15 C 1.507279 2.885021 3.859983 2.489018 0.000000 16 C 3.168952 3.064410 1.393396 3.851147 4.491643 17 C 3.545278 3.662695 1.395439 3.581511 4.887169 18 C 3.670317 4.413641 5.877783 4.268768 2.216170 19 C 4.441949 4.372842 2.449437 4.864501 5.826590 20 C 4.719827 4.818152 2.436562 4.643424 6.142652 21 C 4.797941 2.528502 3.431291 6.004312 5.389238 22 C 3.914220 4.497963 6.158655 4.777203 2.434920 23 C 5.055962 5.075962 2.789396 5.168432 6.510605 24 C 4.938174 5.557767 7.016012 5.309524 3.584437 25 C 5.598176 3.472854 4.011074 6.515030 6.178064 26 C 6.158347 6.705479 8.314015 6.566642 4.720263 27 C 5.220271 5.804098 7.018298 5.359181 4.124499 28 C 7.352376 7.842426 9.418131 7.639633 5.970766 29 C 6.583378 7.084675 8.291918 6.625572 5.510194 30 C 7.534133 8.007033 9.407950 7.664499 6.299919 31 C 8.917975 9.344233 10.716261 8.976311 7.720206 32 H 1.095213 2.810904 2.639331 2.160473 2.117562 33 H 2.858869 1.092818 3.454749 4.184323 2.638517 34 H 2.721004 1.089966 2.898356 4.204262 3.024609 35 H 2.159029 4.166124 3.517019 1.090422 2.733236 36 H 2.170125 4.240030 2.695095 1.092390 3.442964 37 H 2.162588 4.697376 4.012199 1.092042 2.723505 38 H 3.226433 2.446553 2.690516 3.761476 3.748630 39 H 3.728873 3.918106 2.132588 3.568135 4.905871 40 H 5.161320 5.044248 3.425976 5.658828 6.477091 41 H 5.600213 5.738207 3.423517 5.337456 6.997315 42 H 4.941235 2.861601 3.750772 6.231757 5.522217 43 H 4.949314 5.355834 7.154951 5.826338 3.494613 44 H 6.457957 4.455878 4.798590 7.242005 7.036875 45 H 6.334387 6.879554 8.581737 6.861446 4.839877 46 H 4.573021 5.191781 6.165014 4.615519 3.722040 47 H 8.290733 8.752549 10.406946 8.609120 6.866844 48 H 7.054413 7.520035 8.542448 6.965636 6.147734 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629582 6.767148 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755616 1.391966 8.106107 2.427626 0.000000 21 C 3.398044 4.190141 6.857585 4.126742 4.810187 22 C 6.645724 7.245282 1.368252 8.000806 8.518337 23 C 2.362590 2.386381 8.615116 1.386758 1.385446 24 C 7.905309 7.745030 1.475048 9.253371 9.116316 25 C 4.530442 4.160674 7.376312 5.128456 4.793441 26 C 9.120738 9.106011 2.508357 10.482702 10.472996 27 C 8.091327 7.513331 2.483405 9.388951 8.886560 28 C 10.315664 10.099464 3.779040 11.669344 11.478193 29 C 9.414295 8.684386 3.762843 10.693747 10.045233 30 C 10.446923 9.911088 4.266837 11.765004 11.284646 31 C 11.800717 11.136653 5.705032 13.103505 12.499081 32 H 2.764774 3.838763 4.315546 3.982435 4.802739 33 H 4.122619 4.471426 3.646411 5.449176 5.723247 34 H 2.942637 4.212132 4.664311 4.231392 5.212369 35 H 4.562692 3.779984 4.065112 5.580970 4.942186 36 H 3.396584 2.952250 5.333821 4.171908 3.800970 37 H 4.583023 4.585405 4.292702 5.540198 5.537604 38 H 3.965326 2.860459 4.912239 5.016825 4.174276 39 H 3.354144 1.083668 6.547083 3.872909 2.149219 40 H 2.153704 3.871879 8.651147 1.082637 3.412786 41 H 3.838626 2.167530 8.870444 3.399835 1.083183 42 H 3.330017 4.696247 7.080698 3.993391 5.207669 43 H 7.560471 8.280082 2.212981 8.906782 9.541338 44 H 5.404912 4.680629 8.118876 5.875169 5.196928 45 H 9.245208 9.498306 2.735603 10.610012 10.839704 46 H 7.320736 6.546708 2.670845 8.573819 7.909327 47 H 11.252726 11.133540 4.656007 12.615142 12.510814 48 H 9.753022 8.767768 4.633070 10.977139 10.094181 21 22 23 24 25 21 C 0.000000 22 C 6.826651 0.000000 23 C 4.758872 8.821404 0.000000 24 C 7.918267 2.537392 9.766456 0.000000 25 C 2.090235 7.695734 5.220988 8.150279 0.000000 26 C 9.003383 3.025034 11.070253 1.401045 9.316822 27 C 8.078654 3.766072 9.710916 1.400616 7.961636 28 C 10.076544 4.406669 12.172484 2.421670 10.187195 29 C 9.257126 4.947780 10.945591 2.421382 8.959953 30 C 10.190627 5.204642 12.115817 2.791943 10.024548 31 C 11.451419 6.618710 13.392944 4.230154 11.141398 32 H 4.771612 4.231916 4.832344 5.696924 5.925441 33 H 3.247471 3.810832 6.103112 4.674003 3.887826 34 H 2.644020 4.429981 5.190947 5.952997 4.134142 35 H 6.319800 4.864822 5.706926 4.855062 6.508454 36 H 5.987898 5.799211 4.310944 6.371327 6.459677 37 H 6.876773 4.681377 5.933997 5.332504 7.535290 38 H 3.771938 5.618772 5.064288 5.613460 3.253626 39 H 4.686704 7.215990 3.373129 7.353817 4.248545 40 H 4.576536 8.516278 2.162656 9.981157 5.824514 41 H 5.648895 9.387094 2.140922 9.782628 5.310960 42 H 1.081176 6.848160 4.882605 8.255992 3.151150 43 H 7.545254 1.079838 9.791146 2.941991 8.480738 44 H 3.134362 8.546893 5.754733 8.764248 1.080414 45 H 9.151780 2.730050 11.315509 2.161485 9.687410 46 H 7.431259 4.028047 8.798854 2.145880 7.197945 47 H 10.952682 5.071798 13.167756 3.406368 11.125463 48 H 9.584182 5.889877 11.097422 3.406282 9.061036 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455918 1.438211 32 H 6.806694 6.148995 8.075952 7.527911 8.390403 33 H 5.777864 4.945403 6.873942 6.188616 7.049758 34 H 6.985772 6.416503 8.216149 7.736867 8.546337 35 H 6.174890 4.652193 7.114089 5.834929 6.967784 36 H 7.647696 6.341391 8.703453 7.575811 8.671485 37 H 6.463112 5.534422 7.556008 6.774770 7.691184 38 H 6.953364 5.251563 7.813156 6.339602 7.545626 39 H 8.744683 6.943065 9.630201 8.022171 9.308837 40 H 11.152228 10.223596 12.387279 11.555216 12.571295 41 H 11.163688 9.422976 12.095447 10.502844 11.794705 42 H 9.271286 8.578464 10.424473 9.811951 10.669356 43 H 2.918955 4.303481 4.249722 5.302151 5.278850 44 H 9.937285 8.431526 10.706610 9.320454 10.423814 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874244 2.150773 3.407970 1.084218 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374567 3.334627 0.000000 34 H 9.924499 2.566987 1.782949 0.000000 35 H 8.216360 3.061722 4.256656 4.694773 0.000000 36 H 9.955445 2.505351 4.743361 4.526542 1.777876 37 H 9.003780 2.489529 4.906087 4.832812 1.774882 38 H 8.725001 4.038433 2.560062 3.504352 3.444071 39 H 10.465690 4.291169 4.512836 4.671394 3.443212 40 H 13.936284 4.519363 6.127591 4.697651 6.468654 41 H 12.945202 5.776027 6.578439 6.220301 5.492477 42 H 11.977072 4.679753 3.639211 2.536350 6.705808 43 H 6.621317 5.168723 4.626634 5.191860 5.927381 44 H 11.452193 6.865417 4.777058 5.185848 7.122908 45 H 4.587883 6.828324 5.988057 6.993126 6.630796 46 H 4.602633 5.585739 4.437718 5.914291 3.810969 47 H 2.673016 8.952828 7.771461 9.058201 8.129099 48 H 2.673022 8.063415 6.671923 8.275767 6.063584 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955958 4.797239 0.000000 39 H 3.077625 4.621782 2.399857 0.000000 40 H 4.995323 6.212467 5.991669 4.955479 0.000000 41 H 4.453634 6.224448 4.735072 2.503622 4.296627 42 H 6.210624 6.993506 4.582502 5.349864 4.205904 43 H 6.844196 5.659199 6.596733 8.270937 9.355784 44 H 7.145174 8.296189 3.771413 4.610994 6.599655 45 H 7.949025 6.662804 7.476540 9.249069 11.191656 46 H 5.522666 4.943108 4.327290 5.919856 9.460142 47 H 9.684746 8.462101 8.848677 10.690335 13.295982 48 H 7.829896 7.198153 6.429729 8.000254 11.895248 41 42 43 44 45 41 H 0.000000 42 H 6.132255 0.000000 43 H 10.429067 7.498109 0.000000 44 H 5.515524 4.167305 9.335169 0.000000 45 H 11.601675 9.297573 2.271420 10.387167 0.000000 46 H 8.400291 7.998544 4.771070 7.636546 4.294261 47 H 13.148933 11.253835 4.707467 11.655201 2.462724 48 H 10.447481 10.229958 6.321815 9.306635 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893544 0.0618523 0.0598900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4485037771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000000 0.000005 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000166 -0.000003191 -0.000001761 2 9 0.000000056 -0.000002489 -0.000000433 3 9 -0.000000167 0.000001163 -0.000000422 4 8 0.000000107 0.000000884 0.000000386 5 7 0.000000001 -0.000001264 0.000003212 6 7 -0.000000082 -0.000000019 -0.000001255 7 7 -0.000000731 0.000000151 0.000003842 8 7 0.000000375 -0.000000606 0.000004635 9 7 -0.000000296 0.000002701 0.000000055 10 6 0.000000333 -0.000000210 0.000000317 11 6 0.000000019 -0.000000368 -0.000001337 12 6 0.000000058 -0.000001225 0.000001440 13 6 -0.000000362 0.000000203 -0.000000433 14 6 0.000000139 0.000000934 -0.000002870 15 6 0.000000626 -0.000000991 -0.000002000 16 6 0.000000143 -0.000000704 -0.000000251 17 6 -0.000000293 0.000001973 0.000000142 18 6 -0.000000092 -0.000001082 -0.000001592 19 6 -0.000000150 -0.000000664 -0.000000658 20 6 -0.000000183 0.000002215 0.000000110 21 6 0.000000042 -0.000002635 0.000002987 22 6 0.000000520 -0.000002967 -0.000001321 23 6 0.000000167 0.000000984 0.000000067 24 6 -0.000000013 -0.000000118 -0.000001051 25 6 -0.000000746 0.000000629 0.000004680 26 6 0.000000418 -0.000001113 -0.000001141 27 6 -0.000000208 0.000001335 -0.000000626 28 6 -0.000000038 -0.000000380 -0.000000766 29 6 -0.000000230 0.000002021 -0.000000069 30 6 0.000000069 0.000001292 -0.000000584 31 6 -0.000000228 0.000002147 -0.000000096 32 1 0.000000448 -0.000001423 -0.000002136 33 1 0.000000082 -0.000001522 0.000001724 34 1 0.000000136 -0.000002600 0.000000693 35 1 0.000000016 0.000001995 -0.000002417 36 1 0.000000102 0.000001566 -0.000002859 37 1 0.000000149 0.000000710 -0.000004060 38 1 -0.000000326 0.000001672 0.000001661 39 1 -0.000000168 0.000002881 0.000000539 40 1 0.000000261 -0.000001633 -0.000000605 41 1 -0.000000332 0.000003413 0.000000265 42 1 0.000000050 -0.000003046 0.000002941 43 1 0.000000479 -0.000003662 -0.000001666 44 1 -0.000000417 0.000001129 0.000005835 45 1 0.000000363 -0.000002348 -0.000001789 46 1 -0.000000091 0.000001884 -0.000000329 47 1 0.000000203 -0.000000968 -0.000001133 48 1 -0.000000376 0.000003345 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001490 RMS 0.000000221 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 148 159 160 DE= 8.64D-11 DEPred=-6.71D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12624 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.30283010D-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= 2.52095651D-03 Quartic linear search produced a step of -0.78726. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53601 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89467 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 0.00000 -0.00000 2.08432 A65 2.08012 0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 -0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 -0.00000 0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89205 0.00000 0.00001 0.00000 0.00002 -2.89203 D6 -0.81316 -0.00000 0.00001 0.00001 0.00001 -0.81315 D7 1.30979 0.00000 0.00001 0.00000 0.00001 1.30980 D8 3.02883 0.00000 0.00003 0.00000 0.00003 3.02886 D9 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01458 D10 -1.02100 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-0.00000 0.00000 -0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91946 0.00000 -0.00001 0.00000 -0.00001 -0.91947 D31 1.23169 -0.00000 -0.00001 0.00001 -0.00001 1.23168 D32 -3.00158 0.00000 -0.00001 0.00000 -0.00001 -3.00159 D33 -2.98547 0.00000 -0.00001 0.00000 -0.00001 -2.98548 D34 -0.83432 -0.00000 -0.00002 0.00000 -0.00001 -0.83433 D35 1.21560 -0.00000 -0.00001 0.00000 -0.00001 1.21559 D36 1.17445 -0.00000 -0.00001 0.00000 -0.00001 1.17445 D37 -2.95758 -0.00000 -0.00002 0.00001 -0.00001 -2.95759 D38 -0.90767 -0.00000 -0.00001 0.00000 -0.00001 -0.90768 D39 1.29186 -0.00000 -0.00002 -0.00000 -0.00002 1.29184 D40 -0.78862 -0.00000 -0.00002 -0.00000 -0.00002 -0.78864 D41 -2.89922 0.00000 -0.00002 -0.00000 -0.00002 -2.89924 D42 -2.94380 -0.00000 -0.00002 -0.00000 -0.00002 -2.94382 D43 1.25891 -0.00000 -0.00002 -0.00000 -0.00002 1.25889 D44 -0.85169 -0.00000 -0.00002 -0.00000 -0.00002 -0.85171 D45 -0.83168 -0.00000 -0.00002 -0.00000 -0.00002 -0.83170 D46 -2.91215 -0.00000 -0.00002 -0.00000 -0.00002 -2.91217 D47 1.26043 0.00000 -0.00002 -0.00000 -0.00002 1.26041 D48 -3.03932 -0.00000 -0.00000 -0.00000 -0.00001 -3.03933 D49 0.10459 -0.00000 0.00000 -0.00001 -0.00001 0.10458 D50 1.18607 0.00000 -0.00000 -0.00000 -0.00000 1.18606 D51 -1.95321 0.00000 0.00000 -0.00001 -0.00000 -1.95321 D52 -0.93265 0.00000 0.00000 -0.00000 -0.00000 -0.93266 D53 2.21126 0.00000 0.00000 -0.00001 -0.00000 2.21126 D54 1.10814 -0.00000 -0.00000 0.00001 0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 0.00001 0.00001 -0.99255 D56 -3.08595 -0.00000 -0.00000 0.00001 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00001 -1.05887 D58 3.12362 0.00000 0.00000 0.00000 0.00001 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00001 1.03023 D60 -3.12620 0.00000 0.00000 0.00000 0.00001 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00001 1.05630 D62 -1.03711 0.00000 0.00000 0.00000 0.00001 -1.03710 D63 1.86223 0.00000 0.00001 0.00000 0.00002 1.86225 D64 -1.28024 0.00000 0.00001 0.00000 0.00002 -1.28023 D65 -2.25866 -0.00000 0.00001 0.00000 0.00001 -2.25865 D66 0.88205 0.00000 0.00001 0.00000 0.00001 0.88206 D67 -0.17272 -0.00000 0.00001 0.00000 0.00001 -0.17270 D68 2.96800 0.00000 0.00001 0.00000 0.00001 2.96801 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00001 -0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D72 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 -0.00000 0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 -0.00000 0.00000 -0.00000 0.00698 D75 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13629 0.00000 0.00000 -0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 -0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 -0.00000 -0.00000 -3.13669 D81 0.00155 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D83 3.13393 -0.00000 -0.00000 0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 0.00000 -0.00000 0.00557 D86 -3.12599 0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95429 -0.00000 -0.00003 -0.00003 -0.00006 -2.95435 D90 0.18748 -0.00000 -0.00003 -0.00003 -0.00006 0.18742 D91 0.19618 -0.00000 -0.00003 -0.00003 -0.00006 0.19612 D92 -2.94524 -0.00000 -0.00003 -0.00003 -0.00006 -2.94530 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00001 0.02233 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 -0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.169956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560124 2.611991 2 9 0 -3.552196 -0.911059 1.745659 3 9 0 -6.943082 -0.983039 -1.477785 4 8 0 -0.785018 0.298154 -1.230235 5 7 0 -2.193001 2.003642 0.779022 6 7 0 1.566540 -1.041449 0.239796 7 7 0 -1.985907 2.739945 -0.332035 8 7 0 -3.815975 3.469093 0.763790 9 7 0 8.688807 0.796543 -1.724841 10 6 0 -1.505403 -0.183534 -0.122297 11 6 0 -0.868989 -1.543419 0.285268 12 6 0 -1.379019 0.831678 1.039054 13 6 0 -2.976903 -0.398782 -0.489388 14 6 0 -0.780933 -2.493015 -0.912082 15 6 0 0.495684 -1.356652 0.897375 16 6 0 -3.934022 -0.757225 0.457710 17 6 0 -3.423593 -0.245635 -1.802500 18 6 0 2.664851 -0.936495 1.069387 19 6 0 -5.270644 -0.959338 0.161971 20 6 0 -4.756614 -0.439895 -2.153050 21 6 0 -3.293492 2.441122 1.410278 22 6 0 2.410085 -1.179594 2.391549 23 6 0 -5.655603 -0.793376 -1.159907 24 6 0 3.969131 -0.574433 0.483273 25 6 0 -2.982752 3.607679 -0.296084 26 6 0 5.153930 -0.668025 1.225175 27 6 0 4.027220 -0.127113 -0.842720 28 6 0 6.370082 -0.314293 0.662850 29 6 0 5.239242 0.227599 -1.415846 30 6 0 6.414236 0.135979 -0.662034 31 6 0 7.674222 0.501922 -1.251077 32 1 0 -1.523713 -1.975474 1.049569 33 1 0 -0.333128 1.138604 1.117538 34 1 0 -1.706391 0.406853 1.987936 35 1 0 -0.117192 -2.072639 -1.668225 36 1 0 -1.769018 -2.648641 -1.351154 37 1 0 -0.384571 -3.459299 -0.593101 38 1 0 -1.019302 1.235629 -1.346956 39 1 0 -2.698155 0.024378 -2.560900 40 1 0 -5.980138 -1.232985 0.932580 41 1 0 -5.100895 -0.321988 -3.173272 42 1 0 -3.660544 1.989023 2.321223 43 1 0 3.088542 -1.148504 3.231060 44 1 0 -3.105111 4.364397 -1.057464 45 1 0 5.132274 -1.031715 2.246796 46 1 0 3.108932 -0.060002 -1.414152 47 1 0 7.285551 -0.389795 1.238661 48 1 0 5.282125 0.576114 -2.441628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437699 0.000000 3 F 8.732989 4.679089 0.000000 4 O 4.536147 4.239742 6.294798 0.000000 5 N 4.972925 3.358165 6.047868 2.988013 0.000000 6 N 2.561387 5.337236 8.681426 3.079831 4.868007 7 N 5.886510 4.483291 6.304517 2.865527 1.348881 8 N 7.040613 4.496597 5.884296 4.818474 2.186739 9 N 9.346852 12.837540 15.734799 9.499811 11.231214 10 C 3.803249 2.864945 5.660822 1.406594 2.463515 11 C 2.835443 3.119650 6.349565 2.386460 3.818172 12 C 3.568436 2.873868 6.370751 2.405651 1.450408 13 C 4.986770 2.364069 4.129026 2.416389 2.827544 14 C 3.954437 4.152839 6.369625 2.809246 5.007364 15 C 1.745486 4.159744 7.817686 2.984176 4.305184 16 C 5.219120 1.352134 3.584909 3.725481 3.279753 17 C 6.216638 3.612307 3.610541 2.754137 3.638387 18 C 2.535675 6.253772 9.939951 4.325994 5.685723 19 C 6.529100 2.337405 2.342308 4.862136 4.316467 20 C 7.368805 4.107621 2.351941 4.143655 4.597829 21 C 5.815121 3.378835 5.778001 4.225762 1.341996 22 C 1.715946 6.003172 10.123838 5.050717 5.824228 23 C 7.474318 3.588939 1.339634 4.991891 4.855138 24 C 3.982023 7.633957 11.094553 5.128300 6.686241 25 C 7.007663 4.991190 6.176999 4.081131 2.086264 26 C 4.701163 8.725056 12.399311 6.498743 7.830342 27 C 4.971843 8.047473 11.021953 4.846510 6.772099 28 C 6.076206 9.999010 13.500736 7.426596 8.872019 29 C 6.289651 9.411749 12.242487 6.027532 7.950472 30 C 6.757452 10.306456 13.428909 7.223463 8.924648 31 C 8.191466 11.705101 14.694287 8.461720 10.185213 32 H 2.791064 2.394215 6.061518 3.303417 4.044071 33 H 3.269989 3.867564 7.411380 2.534285 2.078945 34 H 3.209271 2.280918 6.431636 3.349234 2.061066 35 H 4.397437 4.980273 6.914930 2.501696 5.187877 36 H 4.821218 3.973558 5.437021 3.109095 5.134310 37 H 3.894871 4.690115 7.066017 3.832068 5.915815 38 H 5.159947 4.537409 6.326987 0.973331 2.546997 39 H 6.416323 4.488972 4.495267 2.346425 3.915066 40 H 6.945624 2.580627 2.607604 5.831931 4.984148 41 H 8.321789 5.190506 2.589462 4.773548 5.430012 42 H 5.669804 2.958630 5.834438 4.872427 2.128915 43 H 2.452485 6.808979 11.083053 6.082799 6.621420 44 H 7.964791 5.990644 6.595587 4.684764 3.126946 45 H 4.427664 8.699754 12.636815 6.990898 8.063957 46 H 4.900807 7.421544 10.094504 3.914709 6.097469 47 H 6.778658 10.862114 14.497759 8.467752 9.786867 48 H 7.115448 9.888897 12.361862 6.193138 8.263651 6 7 8 9 10 6 N 0.000000 7 N 5.219752 0.000000 8 N 7.042090 2.254249 0.000000 9 N 7.613455 10.939207 13.027102 0.000000 10 C 3.209979 2.970119 4.411982 10.365839 0.000000 11 C 2.487136 4.469427 5.834294 10.043278 1.555769 12 C 3.581024 2.426867 3.601456 10.440377 1.547696 13 C 4.646247 3.295215 4.151500 11.791690 1.531797 14 C 2.990735 5.401138 6.896867 10.057721 2.546040 15 C 1.295568 4.944881 6.472717 8.867894 2.533828 16 C 5.512210 4.080325 4.239032 12.904013 2.561976 17 C 5.450296 3.625313 4.531999 12.157401 2.550763 18 C 1.380407 6.091777 7.842430 6.862884 4.402054 19 C 6.838120 4.971744 4.699921 14.195403 3.854831 20 C 6.787478 4.593942 4.967187 13.508942 3.841882 21 C 6.092474 2.198801 1.321991 12.494363 3.526310 22 C 2.315317 6.488870 7.938747 7.763513 4.758424 23 C 7.360710 5.161046 5.025284 14.443306 4.321192 24 C 2.459640 6.863841 8.777054 5.388013 5.521779 25 C 6.526685 1.322102 1.355286 12.090043 4.072599 26 C 3.738955 8.063277 9.888773 4.831451 6.811544 27 C 2.839507 6.681207 8.776633 4.833391 5.579616 28 C 4.876653 8.952135 10.866460 3.508776 7.915606 29 C 4.223786 7.725885 9.861797 3.509798 6.879864 30 C 5.069496 8.800679 10.853564 2.596070 7.944438 31 C 6.473676 9.958488 12.036961 1.157859 9.274131 32 H 3.328333 4.935345 5.914343 10.939698 2.141180 33 H 3.021887 2.719785 4.205537 9.465275 2.158580 34 H 3.983171 3.302077 3.914868 11.045213 2.200462 35 H 2.745697 5.332773 7.092707 9.261805 2.808156 36 H 4.029905 5.488397 6.788939 11.017035 2.767008 37 H 3.216605 6.408046 7.849733 10.085594 3.494074 38 H 3.793343 2.056053 4.155116 9.725378 1.936520 39 H 5.212246 3.584612 4.916213 11.443694 2.722622 40 H 7.580830 5.773847 5.178961 15.045226 4.715651 41 H 7.524716 5.210683 5.614604 13.910606 4.717540 42 H 6.390502 3.226154 2.154150 13.049871 3.916047 43 H 3.357917 7.318860 8.664986 7.727039 5.768925 44 H 7.261569 2.101835 2.150317 12.339833 4.910935 45 H 4.091773 8.458386 10.125598 5.636077 7.098645 46 H 2.465310 5.913380 8.071696 5.653778 4.793353 47 H 5.842043 9.910716 11.762670 3.486957 8.898069 48 H 4.859230 7.871267 10.070723 3.488246 7.212967 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901054 3.063784 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168953 3.064411 1.393396 3.851139 4.491650 17 C 3.545281 3.662692 1.395439 3.581510 4.887169 18 C 3.670317 4.413642 5.877781 4.268770 2.216169 19 C 4.441950 4.372843 2.449437 4.864490 5.826596 20 C 4.719829 4.818150 2.436562 4.643420 6.142652 21 C 4.797961 2.528503 3.431328 6.004333 5.389249 22 C 3.914219 4.497973 6.158661 4.777201 2.434920 23 C 5.055963 5.075963 2.789396 5.168423 6.510608 24 C 4.938173 5.557765 7.016005 5.309528 3.584437 25 C 5.598194 3.472857 4.011125 6.515055 6.178062 26 C 6.158352 6.705458 8.314005 6.566662 4.720267 27 C 5.220264 5.804117 7.018290 5.359164 4.124494 28 C 7.352379 7.842407 9.418117 7.639651 5.970768 29 C 6.583372 7.084689 8.291907 6.625558 5.510189 30 C 7.534131 8.007029 9.407937 7.664502 6.299918 31 C 8.917973 9.344229 10.716245 8.976314 7.720204 32 H 1.095212 2.810898 2.639339 2.160473 2.117562 33 H 2.858858 1.092818 3.454752 4.184321 2.638504 34 H 2.721007 1.089966 2.898341 4.204261 3.024633 35 H 2.159029 4.166127 3.517016 1.090422 2.733232 36 H 2.170125 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697375 4.012195 1.092042 2.723507 38 H 3.226431 2.446551 2.690525 3.761479 3.748617 39 H 3.728875 3.918101 2.132587 3.568138 4.905865 40 H 5.161320 5.044251 3.425975 5.658815 6.477098 41 H 5.600216 5.738205 3.423518 5.337454 6.997313 42 H 4.941259 2.861602 3.750801 6.231781 5.522239 43 H 4.949313 5.355848 7.154959 5.826334 3.494613 44 H 6.457977 4.455882 4.798648 7.242033 7.036869 45 H 6.334398 6.879521 8.581729 6.861481 4.839885 46 H 4.573009 5.191821 6.165010 4.615482 3.722032 47 H 8.290738 8.752520 10.406931 8.609146 6.866847 48 H 7.054402 7.520059 8.542436 6.965611 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767139 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106100 2.427626 0.000000 21 C 3.398101 4.190171 6.857577 4.126806 4.810228 22 C 6.645737 7.245283 1.368252 8.000821 8.518339 23 C 2.362590 2.386381 8.615114 1.386758 1.385446 24 C 7.905309 7.745014 1.475048 9.253369 9.116301 25 C 4.530509 4.160728 7.376277 5.128539 4.793513 26 C 9.120737 9.105994 2.508358 10.482701 10.472981 27 C 8.091325 7.513311 2.483406 9.388945 8.886538 28 C 10.315660 10.099443 3.779040 11.669339 11.478173 29 C 9.414290 8.684362 3.762843 10.693738 10.045205 30 C 10.446918 9.911063 4.266838 11.764996 11.284620 31 C 11.800709 11.136624 5.705033 13.103494 12.499050 32 H 2.764782 3.838774 4.315546 3.982444 4.802752 33 H 4.122618 4.471433 3.646400 5.449178 5.723254 34 H 2.942619 4.212117 4.664341 4.231374 5.212351 35 H 4.562686 3.779981 4.065109 5.580961 4.942180 36 H 3.396569 2.952248 5.333822 4.171891 3.800963 37 H 4.583014 4.585405 4.292712 5.540186 5.537599 38 H 3.965335 2.860468 4.912212 5.016837 4.174287 39 H 3.354143 1.083668 6.547068 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870433 3.399835 1.083183 42 H 3.330068 4.696268 7.080705 3.993448 5.207699 43 H 7.560488 8.280084 2.212982 8.906800 9.541343 44 H 5.404985 4.680695 8.118831 5.875263 5.197018 45 H 9.245210 9.498294 2.735605 10.610016 10.839696 46 H 7.320737 6.546690 2.670845 8.573813 7.909305 47 H 11.252721 11.133517 4.656007 12.615137 12.510794 48 H 9.753016 8.767741 4.633070 10.977125 10.094148 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758928 8.821412 0.000000 24 C 7.918245 2.537393 9.766447 0.000000 25 C 2.090236 7.695716 5.221073 8.150223 0.000000 26 C 9.003333 3.025032 11.070245 1.401045 9.316731 27 C 8.078654 3.766077 9.710900 1.400617 7.961608 28 C 10.076489 4.406668 12.172472 2.421670 10.187096 29 C 9.257116 4.947785 10.945571 2.421382 8.959910 30 C 10.190591 5.204645 12.115799 2.791944 10.024470 31 C 11.451378 6.618713 13.392921 4.230155 11.141312 32 H 4.771640 4.231914 4.832355 5.696924 5.925469 33 H 3.247461 3.810821 6.103117 4.673994 3.887823 34 H 2.644017 4.430022 5.190928 5.953023 4.134142 35 H 6.319818 4.864815 5.706916 4.855060 6.508472 36 H 5.987922 5.799209 4.310931 6.371328 6.459710 37 H 6.876795 4.681377 5.933986 5.332519 7.535313 38 H 3.771934 5.618755 5.064300 5.613424 3.253627 39 H 4.686718 7.215983 3.373129 7.353793 4.248580 40 H 4.576606 8.516294 2.162656 9.981158 5.824600 41 H 5.648930 9.387094 2.140922 9.782608 5.311029 42 H 1.081176 6.848183 4.882649 8.255987 3.151150 43 H 7.545264 1.079838 9.791158 2.941994 8.480721 44 H 3.134362 8.546865 5.754835 8.764178 1.080414 45 H 9.151715 2.730043 11.315508 2.161486 9.687304 46 H 7.431289 4.028055 8.798837 2.145881 7.197956 47 H 10.952611 5.071795 13.167744 3.406368 11.125345 48 H 9.584187 5.889883 11.097396 3.406282 9.061012 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455628 2.455918 1.438211 32 H 6.806701 6.148988 8.075957 7.527905 8.390403 33 H 5.777828 4.945431 6.873913 6.188640 7.049755 34 H 6.985784 6.416544 8.216162 7.736904 8.546362 35 H 6.174904 4.652170 7.114100 5.834910 6.967781 36 H 7.647714 6.341372 8.703468 7.575794 8.671485 37 H 6.463152 5.534408 7.556045 6.774761 7.691200 38 H 6.953313 5.251544 7.813103 6.339577 7.545584 39 H 8.744657 6.943037 9.630171 8.022139 9.308803 40 H 11.152231 10.223593 12.387279 11.555210 12.571291 41 H 11.163670 9.422948 12.095421 10.502810 11.794672 42 H 9.271256 8.578478 10.424439 9.811956 10.669339 43 H 2.918948 4.303491 4.249719 5.302160 5.278856 44 H 9.937176 8.431484 10.706489 9.320394 10.423716 45 H 1.084642 3.403609 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374566 3.334606 0.000000 34 H 9.924522 2.566980 1.782948 0.000000 35 H 8.216356 3.061722 4.256663 4.694778 0.000000 36 H 9.955443 2.505354 4.743358 4.526531 1.777876 37 H 9.003796 2.489527 4.906082 4.832814 1.774882 38 H 8.724957 4.038434 2.560074 3.504349 3.444075 39 H 10.465652 4.291178 4.512843 4.671379 3.443213 40 H 13.936276 4.519369 6.127590 4.697633 6.468642 41 H 12.945164 5.776040 6.578448 6.220284 5.492471 42 H 11.977050 4.679786 3.639199 2.536347 6.705828 43 H 6.621323 5.168721 4.626625 5.191905 5.927373 44 H 11.452083 6.865448 4.777056 5.185849 7.122929 45 H 4.587882 6.828338 5.987998 6.993127 6.630823 46 H 4.602633 5.585727 4.437779 5.914346 3.810923 47 H 2.673017 8.952836 7.771419 9.058206 8.129118 48 H 2.673021 8.063404 6.671965 8.275811 6.063552 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797242 0.000000 39 H 3.077630 4.621786 2.399862 0.000000 40 H 4.995303 6.212451 5.991680 4.955479 0.000000 41 H 4.453631 6.224445 4.735082 2.503623 4.296628 42 H 6.210648 6.993533 4.582499 5.349873 4.205969 43 H 6.844193 5.659195 6.596719 8.270931 9.355805 44 H 7.145215 8.296215 3.771418 4.611041 6.599754 45 H 7.949058 6.662864 7.476483 9.249048 11.191665 46 H 5.522627 4.943066 4.327296 5.919831 9.460139 47 H 9.684769 8.462150 8.848616 10.690303 13.295983 48 H 7.829866 7.198128 6.429716 8.000219 11.895238 41 42 43 44 45 41 H 0.000000 42 H 6.132280 0.000000 43 H 10.429068 7.498136 0.000000 44 H 5.515615 4.167305 9.335140 0.000000 45 H 11.601664 9.297529 2.271399 10.387043 0.000000 46 H 8.400261 7.998583 4.771084 7.636548 4.294261 47 H 13.148909 11.253787 4.707460 11.655059 2.462722 48 H 10.447439 10.229975 6.321827 9.306596 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893498 0.0618526 0.0598901 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462144638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -0.000004 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000416 -0.000003010 -0.000001751 2 9 0.000000188 -0.000002422 -0.000000542 3 9 0.000000000 0.000001225 -0.000000315 4 8 -0.000000055 0.000001234 0.000000685 5 7 0.000000355 -0.000000793 0.000003027 6 7 0.000000131 -0.000000161 -0.000001323 7 7 -0.000000442 0.000000175 0.000003735 8 7 -0.000000060 -0.000001024 0.000004894 9 7 -0.000000227 0.000002730 0.000000036 10 6 -0.000000006 -0.000000007 -0.000000062 11 6 0.000000061 -0.000000500 -0.000001576 12 6 -0.000000153 -0.000001474 0.000001246 13 6 0.000000048 0.000000413 -0.000000019 14 6 0.000000148 0.000001085 -0.000002832 15 6 0.000000203 -0.000001136 -0.000001675 16 6 0.000000009 -0.000000879 -0.000000419 17 6 -0.000000173 0.000001926 0.000000285 18 6 0.000000125 -0.000000995 -0.000001400 19 6 0.000000220 -0.000000621 -0.000000328 20 6 -0.000000161 0.000002216 0.000000148 21 6 -0.000000450 -0.000002267 0.000003143 22 6 0.000000355 -0.000002864 -0.000001607 23 6 -0.000000236 0.000000954 -0.000000305 24 6 0.000000057 -0.000000254 -0.000001033 25 6 -0.000000290 0.000000080 0.000004778 26 6 0.000000178 -0.000001200 -0.000001259 27 6 -0.000000069 0.000001371 -0.000000389 28 6 0.000000169 -0.000000323 -0.000000938 29 6 -0.000000236 0.000002103 -0.000000240 30 6 -0.000000136 0.000001263 -0.000000488 31 6 -0.000000203 0.000002102 -0.000000048 32 1 0.000000281 -0.000001465 -0.000002180 33 1 0.000000034 -0.000001378 0.000001475 34 1 0.000000270 -0.000002598 0.000000828 35 1 -0.000000042 0.000001990 -0.000002389 36 1 0.000000051 0.000001477 -0.000002900 37 1 0.000000195 0.000000675 -0.000004016 38 1 -0.000000350 0.000001502 0.000001629 39 1 -0.000000271 0.000002864 0.000000436 40 1 0.000000156 -0.000001605 -0.000000744 41 1 -0.000000339 0.000003414 0.000000287 42 1 0.000000175 -0.000003087 0.000002982 43 1 0.000000447 -0.000003730 -0.000001599 44 1 -0.000000403 0.000001044 0.000005770 45 1 0.000000340 -0.000002357 -0.000001744 46 1 -0.000000160 0.000001931 -0.000000294 47 1 0.000000159 -0.000000971 -0.000001208 48 1 -0.000000309 0.000003349 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005770 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000098 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= -6.55D-11 DEPred=-4.17D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12624 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.28211307D-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= 2.52095625D-03 Quartic linear search produced a step of -0.07396. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 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-0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.189838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560113 2.612004 2 9 0 -3.552211 -0.911041 1.745661 3 9 0 -6.943073 -0.983042 -1.477807 4 8 0 -0.785012 0.298142 -1.230227 5 7 0 -2.192996 2.003644 0.779024 6 7 0 1.566537 -1.041453 0.239804 7 7 0 -1.985893 2.739948 -0.332031 8 7 0 -3.815971 3.469095 0.763777 9 7 0 8.688792 0.796551 -1.724860 10 6 0 -1.505402 -0.183539 -0.122289 11 6 0 -0.868991 -1.543423 0.285283 12 6 0 -1.379018 0.831677 1.039059 13 6 0 -2.976901 -0.398784 -0.489386 14 6 0 -0.780934 -2.493025 -0.912063 15 6 0 0.495682 -1.356653 0.897388 16 6 0 -3.934027 -0.757217 0.457708 17 6 0 -3.423581 -0.245648 -1.802503 18 6 0 2.664849 -0.936493 1.069393 19 6 0 -5.270648 -0.959329 0.161962 20 6 0 -4.756600 -0.439909 -2.153061 21 6 0 -3.293496 2.441121 1.410266 22 6 0 2.410087 -1.179586 2.391556 23 6 0 -5.655596 -0.793378 -1.159921 24 6 0 3.969127 -0.574429 0.483275 25 6 0 -2.982738 3.607682 -0.296089 26 6 0 5.153934 -0.668063 1.225158 27 6 0 4.027205 -0.127068 -0.842705 28 6 0 6.370084 -0.314328 0.662829 29 6 0 5.239223 0.227647 -1.415836 30 6 0 6.414226 0.135987 -0.662042 31 6 0 7.674209 0.501930 -1.251090 32 1 0 -1.523716 -1.975475 1.049585 33 1 0 -0.333127 1.138601 1.117543 34 1 0 -1.706392 0.406856 1.987942 35 1 0 -0.117195 -2.072651 -1.668208 36 1 0 -1.769020 -2.648654 -1.351134 37 1 0 -0.384571 -3.459306 -0.593078 38 1 0 -1.019298 1.235616 -1.346957 39 1 0 -2.698136 0.024355 -2.560900 40 1 0 -5.980148 -1.232967 0.932568 41 1 0 -5.100872 -0.322011 -3.173287 42 1 0 -3.660555 1.989021 2.321208 43 1 0 3.088546 -1.148489 3.231065 44 1 0 -3.105088 4.364403 -1.057468 45 1 0 5.132286 -1.031789 2.246766 46 1 0 3.108909 -0.059928 -1.414123 47 1 0 7.285560 -0.389862 1.238624 48 1 0 5.282098 0.576193 -2.441607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732998 4.679089 0.000000 4 O 4.536141 4.239743 6.294795 0.000000 5 N 4.972921 3.358160 6.047877 2.988017 0.000000 6 N 2.561388 5.337245 8.681420 3.079820 4.868003 7 N 5.886503 4.483289 6.304530 2.865534 1.348880 8 N 7.040612 4.496582 5.884300 4.818476 2.186739 9 N 9.346852 12.837544 15.734776 9.499791 11.231198 10 C 3.803248 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349565 2.386459 3.818174 12 C 3.568433 2.873868 6.370755 2.405652 1.450408 13 C 4.986774 2.364069 4.129026 2.416387 2.827548 14 C 3.954438 4.152848 6.369621 2.809245 5.007367 15 C 1.745487 4.159757 7.817686 2.984170 4.305183 16 C 5.219132 1.352134 3.584909 3.725481 3.279754 17 C 6.216637 3.612307 3.610541 2.754134 3.638397 18 C 2.535675 6.253784 9.939948 4.325982 5.685717 19 C 6.529113 2.337405 2.342309 4.862134 4.316470 20 C 7.368807 4.107621 2.351941 4.143652 4.597840 21 C 5.815121 3.378817 5.777999 4.225761 1.341996 22 C 1.715946 6.003190 10.123843 5.050708 5.824224 23 C 7.474326 3.588939 1.339634 4.991889 4.855146 24 C 3.982023 7.633967 11.094544 5.128285 6.686231 25 C 7.007658 4.991182 6.177011 4.081136 2.086264 26 C 4.701165 8.725074 12.399307 6.498735 7.830353 27 C 4.971840 8.047471 11.021934 4.846484 6.772062 28 C 6.076208 9.999026 13.500727 7.426586 8.872025 29 C 6.289648 9.411746 12.242464 6.027506 7.950437 30 C 6.757452 10.306462 13.428892 7.223445 8.924633 31 C 8.191465 11.705106 14.694267 8.461701 10.185197 32 H 2.791068 2.394229 6.061524 3.303417 4.044073 33 H 3.269982 3.867566 7.411383 2.534284 2.078944 34 H 3.209270 2.280920 6.431645 3.349234 2.061067 35 H 4.397438 4.980279 6.914919 2.501693 5.187877 36 H 4.821219 3.973564 5.437015 3.109099 5.134316 37 H 3.894873 4.690128 7.066016 3.832066 5.915817 38 H 5.159944 4.537407 6.326980 0.973331 2.547003 39 H 6.416317 4.488973 4.495267 2.346422 3.915079 40 H 6.945642 2.580627 2.607603 5.831931 4.984150 41 H 8.321789 5.190506 2.589462 4.773544 5.430025 42 H 5.669807 2.958606 5.834432 4.872424 2.128915 43 H 2.452485 6.808998 11.083060 6.082789 6.621415 44 H 7.964785 5.990639 6.595603 4.684770 3.126947 45 H 4.427668 8.699780 12.636816 6.990895 8.063986 46 H 4.900802 7.421532 10.094481 3.914671 6.097410 47 H 6.778661 10.862135 14.497753 8.467745 9.786885 48 H 7.115445 9.888887 12.361833 6.193107 8.263601 6 7 8 9 10 6 N 0.000000 7 N 5.219746 0.000000 8 N 7.042086 2.254249 0.000000 9 N 7.613454 10.939180 13.027084 0.000000 10 C 3.209974 2.970125 4.411981 10.365828 0.000000 11 C 2.487135 4.469432 5.834294 10.043275 1.555770 12 C 3.581022 2.426867 3.601457 10.440368 1.547696 13 C 4.646242 3.295223 4.151499 11.791675 1.531796 14 C 2.990732 5.401145 6.896866 10.057716 2.546040 15 C 1.295568 4.944879 6.472716 8.867892 2.533826 16 C 5.512212 4.080329 4.239024 12.904006 2.561977 17 C 5.450284 3.625330 4.532006 12.157375 2.550762 18 C 1.380407 6.091766 7.842426 6.862884 4.402049 19 C 6.838121 4.971750 4.699915 14.195392 3.854831 20 C 6.787467 4.593959 4.967196 13.508914 3.841881 21 C 6.092472 2.198801 1.321991 12.494352 3.526307 22 C 2.315317 6.488861 7.938747 7.763513 4.758422 23 C 7.360705 5.161058 5.025287 14.443286 4.321192 24 C 2.459640 6.863824 8.777045 5.388013 5.521772 25 C 6.526679 1.322102 1.355286 12.090015 4.072602 26 C 3.738952 8.063281 9.888789 4.831451 6.811544 27 C 2.839509 6.681160 8.776592 4.833391 5.579599 28 C 4.876651 8.952133 10.866471 3.508777 7.915604 29 C 4.223787 7.725839 9.861756 3.509797 6.879847 30 C 5.069495 8.800654 10.853548 2.596070 7.944428 31 C 6.473674 9.958462 12.036943 1.157859 9.274121 32 H 3.328333 4.935351 5.914344 10.939697 2.141182 33 H 3.021884 2.719782 4.205539 9.465266 2.158579 34 H 3.983171 3.302077 3.914870 11.045208 2.200463 35 H 2.745694 5.332777 7.092703 9.261799 2.808154 36 H 4.029903 5.488409 6.788940 11.017029 2.767010 37 H 3.216602 6.408052 7.849733 10.085591 3.494074 38 H 3.793336 2.056063 4.155118 9.725359 1.936520 39 H 5.212229 3.584633 4.916224 11.443661 2.722620 40 H 7.580834 5.773850 5.178952 15.045220 4.715652 41 H 7.524702 5.210703 5.614617 13.910570 4.717539 42 H 6.390501 3.226154 2.154151 13.049867 3.916041 43 H 3.357917 7.318847 8.664984 7.727039 5.768922 44 H 7.261561 2.101834 2.150317 12.339796 4.910939 45 H 4.091767 8.458408 10.125637 5.636078 7.098651 46 H 2.465315 5.913310 8.071630 5.653778 4.793327 47 H 5.842040 9.910726 11.762696 3.486957 8.898070 48 H 4.859232 7.871203 10.070662 3.488245 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851143 4.491656 17 C 3.545278 3.662695 1.395439 3.581503 4.887163 18 C 3.670316 4.413639 5.877777 4.268768 2.216169 19 C 4.441954 4.372846 2.449437 4.864492 5.826601 20 C 4.719826 4.818154 2.436562 4.643412 6.142648 21 C 4.797958 2.528503 3.431322 6.004329 5.389249 22 C 3.914220 4.497971 6.158662 4.777199 2.434920 23 C 5.055964 5.075966 2.789396 5.168420 6.510609 24 C 4.938172 5.557760 7.015998 5.309525 3.584436 25 C 5.598197 3.472857 4.011130 6.515058 6.178060 26 C 6.158348 6.705470 8.314003 6.566648 4.720265 27 C 5.220264 5.804091 7.018273 5.359175 4.124494 28 C 7.352376 7.842414 9.418113 7.639638 5.970766 29 C 6.583371 7.084665 8.291888 6.625566 5.510189 30 C 7.534129 8.007021 9.407925 7.664499 6.299917 31 C 8.917970 9.344220 10.716232 8.976310 7.720203 32 H 1.095212 2.810898 2.639343 2.160474 2.117563 33 H 2.858857 1.092818 3.454752 4.184320 2.638501 34 H 2.721007 1.089966 2.898344 4.204261 3.024633 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170125 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697375 4.012197 1.092042 2.723505 38 H 3.226431 2.446556 2.690520 3.761477 3.748614 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161325 5.044253 3.425975 5.658819 6.477107 41 H 5.600211 5.738209 3.423517 5.337443 6.997307 42 H 4.941253 2.861602 3.750792 6.231773 5.522238 43 H 4.949314 5.355845 7.154960 5.826333 3.494613 44 H 6.457981 4.455882 4.798655 7.242040 7.036866 45 H 6.334392 6.879546 8.581733 6.861457 4.839882 46 H 4.573011 5.191777 6.164985 4.615507 3.722033 47 H 8.290734 8.752537 10.406930 8.609127 6.866845 48 H 7.054403 7.520025 8.542412 6.965627 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767129 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398089 4.190171 6.857575 4.126797 4.810229 22 C 6.645746 7.245277 1.368252 8.000830 8.518336 23 C 2.362590 2.386381 8.615111 1.386758 1.385446 24 C 7.905309 7.744999 1.475048 9.253368 9.116286 25 C 4.530508 4.160743 7.376267 5.128541 4.793529 26 C 9.120744 9.105983 2.508358 10.482706 10.472970 27 C 8.091315 7.513286 2.483405 9.388933 8.886513 28 C 10.315664 10.099428 3.779041 11.669341 11.478157 29 C 9.414279 8.684335 3.762842 10.693724 10.045178 30 C 10.446913 9.911041 4.266838 11.764989 11.284597 31 C 11.800703 11.136600 5.705032 13.103485 12.499025 32 H 2.764792 3.838775 4.315547 3.982453 4.802754 33 H 4.122620 4.471433 3.646394 5.449180 5.723255 34 H 2.942624 4.212121 4.664340 4.231380 5.212358 35 H 4.562686 3.779968 4.065105 5.580957 4.942166 36 H 3.396572 2.952243 5.333820 4.171891 3.800957 37 H 4.583021 4.585399 4.292709 5.540191 5.537594 38 H 3.965331 2.860461 4.912204 5.016831 4.174280 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330051 4.696264 7.080707 3.993433 5.207696 43 H 7.560498 8.280080 2.212982 8.906812 9.541342 44 H 5.404987 4.680714 8.118818 5.875268 5.197040 45 H 9.245223 9.498287 2.735605 10.610028 10.839689 46 H 7.320718 6.546660 2.670844 8.573794 7.909276 47 H 11.252729 11.133505 4.656008 12.615143 12.510781 48 H 9.752998 8.767708 4.633069 10.977105 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758925 8.821416 0.000000 24 C 7.918241 2.537393 9.766439 0.000000 25 C 2.090236 7.695709 5.221083 8.150208 0.000000 26 C 9.003353 3.025035 11.070242 1.401045 9.316739 27 C 8.078621 3.766073 9.710882 1.400616 7.961560 28 C 10.076503 4.406671 12.172464 2.421670 10.187098 29 C 9.257084 4.947782 10.945550 2.421382 8.959861 30 C 10.190582 5.204644 12.115783 2.791943 10.024446 31 C 11.451368 6.618713 13.392903 4.230154 11.141286 32 H 4.771638 4.231917 4.832361 5.696925 5.925473 33 H 3.247465 3.810816 6.103119 4.673987 3.887822 34 H 2.644019 4.430023 5.190936 5.953022 4.134143 35 H 6.319812 4.864813 5.706907 4.855056 6.508474 36 H 5.987918 5.799208 4.310927 6.371326 6.459719 37 H 6.876792 4.681375 5.933986 5.332516 7.535316 38 H 3.771935 5.618751 5.064293 5.613412 3.253631 39 H 4.686723 7.215971 3.373129 7.353771 4.248600 40 H 4.576595 8.516310 2.162656 9.981163 5.824599 41 H 5.648935 9.387088 2.140922 9.782589 5.311050 42 H 1.081176 6.848191 4.882642 8.255988 3.151150 43 H 7.545267 1.079838 9.791164 2.941993 8.480711 44 H 3.134362 8.546855 5.754849 8.764158 1.080414 45 H 9.151755 2.730051 11.315510 2.161486 9.687333 46 H 7.431231 4.028049 8.798814 2.145880 7.197883 47 H 10.952640 5.071800 13.167739 3.406368 11.125360 48 H 9.584137 5.889879 11.097369 3.406282 9.060943 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455918 1.438211 32 H 6.806699 6.148990 8.075955 7.527907 8.390402 33 H 5.777841 4.945399 6.873921 6.188612 7.049746 34 H 6.985798 6.416523 8.216173 7.736885 8.546357 35 H 6.174888 4.652182 7.114086 5.834918 6.967776 36 H 7.647700 6.341381 8.703455 7.575800 8.671481 37 H 6.463130 5.534427 7.556027 6.774777 7.691197 38 H 6.953314 5.251511 7.813100 6.339545 7.545566 39 H 8.744638 6.943006 9.630148 8.022105 9.308774 40 H 11.152242 10.223586 12.387287 11.555201 12.571289 41 H 11.163652 9.422919 12.095399 10.502777 11.794643 42 H 9.271281 8.578451 10.424460 9.811931 10.669336 43 H 2.918955 4.303485 4.249724 5.302155 5.278855 44 H 9.937180 8.431431 10.706485 9.320338 10.423684 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374556 3.334605 0.000000 34 H 9.924518 2.566980 1.782948 0.000000 35 H 8.216351 3.061723 4.256662 4.694777 0.000000 36 H 9.955438 2.505353 4.743358 4.526531 1.777876 37 H 9.003794 2.489528 4.906079 4.832813 1.774882 38 H 8.724939 4.038435 2.560078 3.504353 3.444070 39 H 10.465621 4.291176 4.512843 4.671383 3.443195 40 H 13.936272 4.519380 6.127593 4.697640 6.468641 41 H 12.945131 5.776040 6.578450 6.220291 5.492453 42 H 11.977046 4.679780 3.639204 2.536349 6.705820 43 H 6.621322 5.168725 4.626619 5.191906 5.927371 44 H 11.452049 6.865454 4.777053 5.185850 7.122932 45 H 4.587883 6.828334 5.988027 6.993155 6.630797 46 H 4.602633 5.585731 4.437726 5.914309 3.810953 47 H 2.673017 8.952834 7.771437 9.058225 8.129097 48 H 2.673021 8.063407 6.671926 8.275782 6.063569 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797239 0.000000 39 H 3.077624 4.621775 2.399856 0.000000 40 H 4.995304 6.212460 5.991675 4.955479 0.000000 41 H 4.453622 6.224435 4.735075 2.503623 4.296627 42 H 6.210638 6.993526 4.582499 5.349873 4.205953 43 H 6.844193 5.659194 6.596713 8.270920 9.355823 44 H 7.145227 8.296221 3.771422 4.611066 6.599755 45 H 7.949035 6.662827 7.476494 9.249033 11.191683 46 H 5.522650 4.943105 4.327244 5.919796 9.460123 47 H 9.684751 8.462122 8.848620 10.690283 13.295995 48 H 7.829880 7.198155 6.429672 8.000181 11.895221 41 42 43 44 45 41 H 0.000000 42 H 6.132280 0.000000 43 H 10.429063 7.498145 0.000000 44 H 5.515643 4.167306 9.335127 0.000000 45 H 11.601650 9.297575 2.271417 10.387068 0.000000 46 H 8.400230 7.998533 4.771074 7.636469 4.294261 47 H 13.148888 11.253822 4.707469 11.655069 2.462724 48 H 10.447401 10.229934 6.321820 9.306517 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893489 0.0618527 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466535681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000003 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3263 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000490 -0.000003348 -0.000002018 2 9 0.000000306 -0.000002388 -0.000000773 3 9 -0.000000104 0.000001241 -0.000000311 4 8 -0.000000124 0.000001629 0.000000571 5 7 -0.000000541 -0.000001206 0.000002521 6 7 -0.000000196 -0.000000206 -0.000001320 7 7 0.000000002 0.000000138 0.000003549 8 7 -0.000000343 -0.000001515 0.000004915 9 7 -0.000000365 0.000002714 0.000000180 10 6 -0.000000028 0.000000136 0.000000129 11 6 0.000000246 -0.000000337 -0.000001671 12 6 0.000000018 -0.000001407 0.000001183 13 6 -0.000000131 0.000000325 0.000000183 14 6 0.000000077 0.000000936 -0.000002840 15 6 0.000000270 -0.000000932 -0.000001477 16 6 0.000000181 -0.000000925 -0.000000139 17 6 -0.000000242 0.000001887 0.000000015 18 6 0.000000298 -0.000001271 -0.000001186 19 6 0.000000059 -0.000000610 -0.000000599 20 6 -0.000000281 0.000002221 0.000000058 21 6 0.000000202 -0.000001846 0.000003750 22 6 0.000000274 -0.000002593 -0.000001421 23 6 -0.000000045 0.000000921 -0.000000113 24 6 0.000000281 -0.000000383 -0.000000936 25 6 0.000000014 0.000000042 0.000004806 26 6 0.000000271 -0.000001028 -0.000001273 27 6 -0.000000068 0.000001339 -0.000000692 28 6 -0.000000090 -0.000000332 -0.000001069 29 6 0.000000047 0.000002074 -0.000000109 30 6 -0.000000052 0.000001320 -0.000000525 31 6 -0.000000229 0.000002059 -0.000000164 32 1 0.000000176 -0.000001410 -0.000002066 33 1 0.000000017 -0.000001359 0.000001505 34 1 0.000000171 -0.000002572 0.000000783 35 1 -0.000000040 0.000001991 -0.000002358 36 1 0.000000017 0.000001471 -0.000002907 37 1 0.000000178 0.000000677 -0.000004042 38 1 -0.000000216 0.000001548 0.000001793 39 1 -0.000000305 0.000002888 0.000000448 40 1 0.000000224 -0.000001620 -0.000000697 41 1 -0.000000323 0.000003453 0.000000306 42 1 0.000000062 -0.000003077 0.000002870 43 1 0.000000458 -0.000003686 -0.000001656 44 1 -0.000000516 0.000001066 0.000005708 45 1 0.000000306 -0.000002307 -0.000001686 46 1 -0.000000223 0.000001905 -0.000000334 47 1 0.000000171 -0.000000931 -0.000001127 48 1 -0.000000355 0.000003306 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005708 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000086 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.05D-11 DEPred=-2.19D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.23814998D-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= 2.52095631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 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0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.328907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560139 2.611994 2 9 0 -3.552205 -0.911062 1.745653 3 9 0 -6.943073 -0.983039 -1.477810 4 8 0 -0.785012 0.298157 -1.230224 5 7 0 -2.192996 2.003639 0.779035 6 7 0 1.566536 -1.041453 0.239801 7 7 0 -1.985891 2.739948 -0.332016 8 7 0 -3.815962 3.469100 0.763803 9 7 0 8.688791 0.796549 -1.724862 10 6 0 -1.505402 -0.183535 -0.122291 11 6 0 -0.868993 -1.543423 0.285272 12 6 0 -1.379020 0.831671 1.039064 13 6 0 -2.976901 -0.398778 -0.489389 14 6 0 -0.780936 -2.493017 -0.912080 15 6 0 0.495681 -1.356659 0.897380 16 6 0 -3.934025 -0.757225 0.457703 17 6 0 -3.423584 -0.245630 -1.802504 18 6 0 2.664848 -0.936500 1.069391 19 6 0 -5.270645 -0.959338 0.161956 20 6 0 -4.756603 -0.439891 -2.153061 21 6 0 -3.293488 2.441122 1.410288 22 6 0 2.410084 -1.179603 2.391552 23 6 0 -5.655597 -0.793374 -1.159924 24 6 0 3.969126 -0.574433 0.483274 25 6 0 -2.982732 3.607687 -0.296066 26 6 0 5.153924 -0.667989 1.225183 27 6 0 4.027214 -0.127146 -0.842731 28 6 0 6.370073 -0.314254 0.662852 29 6 0 5.239232 0.227567 -1.415863 30 6 0 6.414225 0.135983 -0.662044 31 6 0 7.674208 0.501927 -1.251093 32 1 0 -1.523718 -1.975478 1.049571 33 1 0 -0.333129 1.138594 1.117552 34 1 0 -1.706396 0.406843 1.987944 35 1 0 -0.117196 -2.072639 -1.668222 36 1 0 -1.769022 -2.648642 -1.351152 37 1 0 -0.384574 -3.459301 -0.593101 38 1 0 -1.019293 1.235633 -1.346941 39 1 0 -2.698142 0.024385 -2.560899 40 1 0 -5.980142 -1.232988 0.932560 41 1 0 -5.100878 -0.321982 -3.173285 42 1 0 -3.660547 1.989021 2.321229 43 1 0 3.088542 -1.148517 3.231062 44 1 0 -3.105082 4.364410 -1.057442 45 1 0 5.132269 -1.031649 2.246814 46 1 0 3.108926 -0.060063 -1.414167 47 1 0 7.285541 -0.389727 1.238668 48 1 0 5.282114 0.576054 -2.441654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437712 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536145 4.239742 6.294798 0.000000 5 N 4.972928 3.358166 6.047878 2.988012 0.000000 6 N 2.561387 5.337237 8.681420 3.079822 4.868002 7 N 5.886508 4.483293 6.304532 2.865525 1.348880 8 N 7.040618 4.496600 5.884317 4.818473 2.186738 9 N 9.346854 12.837538 15.734774 9.499789 11.231200 10 C 3.803253 2.864945 5.660822 1.406593 2.463515 11 C 2.835445 3.119650 6.349562 2.386461 3.818172 12 C 3.568440 2.873868 6.370754 2.405650 1.450408 13 C 4.986776 2.364069 4.129026 2.416389 2.827546 14 C 3.954436 4.152837 6.369616 2.809249 5.007364 15 C 1.745487 4.159748 7.817684 2.984173 4.305182 16 C 5.219129 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754137 3.638392 18 C 2.535675 6.253777 9.939947 4.325984 5.685717 19 C 6.529109 2.337405 2.342309 4.862136 4.316474 20 C 7.368809 4.107621 2.351941 4.143655 4.597837 21 C 5.815127 3.378837 5.778015 4.225761 1.341996 22 C 1.715946 6.003181 10.123840 5.050710 5.824224 23 C 7.474325 3.588939 1.339634 4.991891 4.855146 24 C 3.982024 7.633960 11.094544 5.128286 6.686231 25 C 7.007663 4.991193 6.177021 4.081129 2.086263 26 C 4.701166 8.725059 12.399305 6.498724 7.830318 27 C 4.971844 8.047474 11.021936 4.846499 6.772104 28 C 6.076209 9.999011 13.500724 7.426575 8.871994 29 C 6.289652 9.411749 12.242466 6.027517 7.950473 30 C 6.757454 10.306456 13.428890 7.223444 8.924635 31 C 8.191468 11.705100 14.694265 8.461699 10.185199 32 H 2.791068 2.394216 6.061518 3.303418 4.044070 33 H 3.269989 3.867564 7.411383 2.534282 2.078943 34 H 3.209277 2.280918 6.431641 3.349233 2.061067 35 H 4.397437 4.980270 6.914917 2.501698 5.187876 36 H 4.821218 3.973553 5.437010 3.109103 5.134313 37 H 3.894868 4.690114 7.066009 3.832070 5.915814 38 H 5.159946 4.537409 6.326990 0.973331 2.546996 39 H 6.416324 4.488972 4.495267 2.346426 3.915071 40 H 6.945635 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773548 5.430021 42 H 5.669814 2.958632 5.834450 4.872426 2.128915 43 H 2.452484 6.808989 11.083057 6.082792 6.621418 44 H 7.964790 5.990648 6.595612 4.684762 3.126946 45 H 4.427668 8.699758 12.636815 6.990879 8.063924 46 H 4.900806 7.421545 10.094485 3.914704 6.097490 47 H 6.778661 10.862115 14.497749 8.467728 9.786834 48 H 7.115448 9.888895 12.361835 6.193126 8.263662 6 7 8 9 10 6 N 0.000000 7 N 5.219742 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613453 10.939180 13.027080 0.000000 10 C 3.209975 2.970119 4.411982 10.365827 0.000000 11 C 2.487135 4.469426 5.834295 10.043273 1.555770 12 C 3.581022 2.426865 3.601456 10.440370 1.547695 13 C 4.646243 3.295219 4.151505 11.791674 1.531796 14 C 2.990735 5.401140 6.896868 10.057713 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533828 16 C 5.512208 4.080331 4.239039 12.904002 2.561976 17 C 5.450288 3.625323 4.532009 12.157375 2.550763 18 C 1.380407 6.091764 7.842422 6.862885 4.402051 19 C 6.838117 4.971753 4.699935 14.195389 3.854831 20 C 6.787470 4.593955 4.967203 13.508913 3.841881 21 C 6.092471 2.198802 1.321991 12.494350 3.526311 22 C 2.315316 6.488859 7.938743 7.763517 4.758423 23 C 7.360705 5.161059 5.025302 14.443284 4.321192 24 C 2.459640 6.863822 8.777041 5.388013 5.521773 25 C 6.526676 1.322102 1.355286 12.090012 4.072599 26 C 3.738958 8.063241 9.888742 4.831451 6.811535 27 C 2.839501 6.681204 8.776636 4.833391 5.579611 28 C 4.876654 8.952097 10.866428 3.508777 7.915595 29 C 4.223782 7.725878 9.861795 3.509797 6.879856 30 C 5.069494 8.800654 10.853545 2.596069 7.944427 31 C 6.473673 9.958462 12.036940 1.157859 9.274120 32 H 3.328333 4.935345 5.914344 10.939696 2.141181 33 H 3.021883 2.719781 4.205534 9.465270 2.158578 34 H 3.983171 3.302077 3.914870 11.045212 2.200462 35 H 2.745697 5.332772 7.092706 9.261795 2.808155 36 H 4.029905 5.488403 6.788943 11.017025 2.767011 37 H 3.216604 6.408047 7.849735 10.085588 3.494075 38 H 3.793335 2.056051 4.155113 9.725354 1.936520 39 H 5.212236 3.584620 4.916220 11.443663 2.722622 40 H 7.580828 5.773856 5.178976 15.045215 4.715651 41 H 7.524706 5.210697 5.614621 13.910572 4.717540 42 H 6.390502 3.226154 2.154150 13.049865 3.916048 43 H 3.357917 7.318850 8.664982 7.727047 5.768924 44 H 7.261557 2.101835 2.150317 12.339794 4.910936 45 H 4.091779 8.458340 10.125557 5.636076 7.098636 46 H 2.465300 5.913398 8.071717 5.653778 4.793351 47 H 5.842045 9.910669 11.762627 3.486957 8.898056 48 H 4.859223 7.871271 10.070732 3.488245 7.212960 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168953 3.064412 1.393396 3.851135 4.491651 17 C 3.545280 3.662694 1.395439 3.581507 4.887166 18 C 3.670317 4.413640 5.877778 4.268771 2.216170 19 C 4.441948 4.372845 2.449436 4.864484 5.826596 20 C 4.719827 4.818153 2.436562 4.643413 6.142649 21 C 4.797961 2.528503 3.431331 6.004334 5.389250 22 C 3.914220 4.497972 6.158662 4.777201 2.434920 23 C 5.055961 5.075966 2.789396 5.168416 6.510607 24 C 4.938172 5.557761 7.015998 5.309527 3.584437 25 C 5.598194 3.472856 4.011131 6.515057 6.178058 26 C 6.158355 6.705444 8.313997 6.566672 4.720270 27 C 5.220256 5.804124 7.018281 5.359148 4.124490 28 C 7.352380 7.842392 9.418106 7.639656 5.970770 29 C 6.583363 7.084693 8.291894 6.625542 5.510185 30 C 7.534127 8.007024 9.407924 7.664497 6.299917 31 C 8.917968 9.344222 10.716230 8.976307 7.720203 32 H 1.095213 2.810896 2.639341 2.160473 2.117563 33 H 2.858856 1.092818 3.454752 4.184320 2.638502 34 H 2.721005 1.089966 2.898342 4.204259 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446551 2.690525 3.761482 3.748614 39 H 3.728873 3.918103 2.132587 3.568136 4.905862 40 H 5.161318 5.044253 3.425975 5.658808 6.477100 41 H 5.600213 5.738208 3.423518 5.337446 6.997310 42 H 4.941260 2.861602 3.750804 6.231782 5.522241 43 H 4.949314 5.355848 7.154961 5.826334 3.494613 44 H 6.457977 4.455881 4.798654 7.242036 7.036864 45 H 6.334406 6.879499 8.581724 6.861502 4.839892 46 H 4.572995 5.191839 6.165001 4.615451 3.722024 47 H 8.290741 8.752501 10.406920 8.609158 6.866850 48 H 7.054390 7.520070 8.542422 6.965585 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767133 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106094 2.427626 0.000000 21 C 3.398107 4.190177 6.857573 4.126816 4.810238 22 C 6.645742 7.245280 1.368252 8.000825 8.518338 23 C 2.362590 2.386381 8.615111 1.386758 1.385446 24 C 7.905306 7.745002 1.475048 9.253365 9.116288 25 C 4.530517 4.160739 7.376264 5.128553 4.793530 26 C 9.120735 9.105982 2.508359 10.482699 10.472970 27 C 8.091319 7.513294 2.483405 9.388936 8.886519 28 C 10.315655 10.099425 3.779041 11.669333 11.478156 29 C 9.414282 8.684341 3.762843 10.693726 10.045182 30 C 10.446910 9.911042 4.266839 11.764986 11.284598 31 C 11.800700 11.136601 5.705033 13.103481 12.499025 32 H 2.764783 3.838775 4.315549 3.982444 4.802752 33 H 4.122619 4.471433 3.646396 5.449179 5.723255 34 H 2.942621 4.212119 4.664342 4.231377 5.212354 35 H 4.562680 3.779973 4.065109 5.580952 4.942169 36 H 3.396564 2.952247 5.333823 4.171883 3.800958 37 H 4.583012 4.585403 4.292713 5.540181 5.537594 38 H 3.965335 2.860470 4.912202 5.016838 4.174289 39 H 3.354143 1.083668 6.547058 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870425 3.399835 1.083183 42 H 3.330073 4.696273 7.080706 3.993457 5.207708 43 H 7.560494 8.280083 2.212982 8.906807 9.541343 44 H 5.404994 4.680708 8.118815 5.875278 5.197038 45 H 9.245211 9.498285 2.735607 10.610018 10.839690 46 H 7.320730 6.546673 2.670844 8.573801 7.909284 47 H 11.252716 11.133500 4.656008 12.615132 12.510778 48 H 9.753006 8.767716 4.633070 10.977110 10.094120 21 22 23 24 25 21 C 0.000000 22 C 6.826658 0.000000 23 C 4.758940 8.821414 0.000000 24 C 7.918238 2.537395 9.766439 0.000000 25 C 2.090236 7.695706 5.221091 8.150204 0.000000 26 C 9.003310 3.025033 11.070239 1.401045 9.316693 27 C 8.078661 3.766080 9.710885 1.400617 7.961605 28 C 10.076466 4.406671 12.172460 2.421670 10.187055 29 C 9.257119 4.947789 10.945552 2.421382 8.959902 30 C 10.190580 5.204649 12.115782 2.791944 10.024443 31 C 11.451366 6.618717 13.392901 4.230155 11.141283 32 H 4.771641 4.231918 4.832355 5.696926 5.925470 33 H 3.247460 3.810817 6.103119 4.673989 3.887818 34 H 2.644019 4.430024 5.190932 5.953024 4.134143 35 H 6.319817 4.864815 5.706905 4.855058 6.508472 36 H 5.987924 5.799210 4.310922 6.371327 6.459717 37 H 6.876797 4.681377 5.933981 5.332518 7.535315 38 H 3.771933 5.618748 5.064302 5.613409 3.253624 39 H 4.686724 7.215977 3.373129 7.353777 4.248589 40 H 4.576617 8.516302 2.162656 9.981157 5.824614 41 H 5.648942 9.387091 2.140922 9.782593 5.311048 42 H 1.081176 6.848188 4.882660 8.255985 3.151150 43 H 7.545265 1.079838 9.791161 2.941997 8.480712 44 H 3.134362 8.546853 5.754856 8.764155 1.080414 45 H 9.151683 2.730043 11.315507 2.161486 9.687255 46 H 7.431311 4.028058 8.798820 2.145881 7.197974 47 H 10.952580 5.071797 13.167733 3.406368 11.125293 48 H 9.584200 5.889887 11.097373 3.406282 9.061016 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806708 6.148983 8.075961 7.527899 8.390402 33 H 5.777808 4.945442 6.873895 6.188648 7.049750 34 H 6.985775 6.416553 8.216155 7.736911 8.546361 35 H 6.174912 4.652151 7.114104 5.834891 6.967774 36 H 7.647723 6.341355 8.703473 7.575777 8.671479 37 H 6.463168 5.534387 7.556056 6.774742 7.691196 38 H 6.953288 5.251536 7.813076 6.339565 7.545562 39 H 8.744640 6.943016 9.630148 8.022113 9.308777 40 H 11.152232 10.223587 12.387277 11.555201 12.571284 41 H 11.163655 9.422925 12.095401 10.502781 11.794645 42 H 9.271241 8.578489 10.424424 9.811964 10.669335 43 H 2.918949 4.303498 4.249723 5.302168 5.278863 44 H 9.937132 8.431478 10.706441 9.320382 10.423682 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149744 3.875289 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374560 3.334602 0.000000 34 H 9.924522 2.566976 1.782949 0.000000 35 H 8.216347 3.061722 4.256663 4.694777 0.000000 36 H 9.955435 2.505353 4.743358 4.526529 1.777876 37 H 9.003791 2.489528 4.906080 4.832812 1.774882 38 H 8.724934 4.038435 2.560072 3.504349 3.444077 39 H 10.465623 4.291179 4.512843 4.671381 3.443205 40 H 13.936268 4.519369 6.127593 4.697636 6.468634 41 H 12.945133 5.776040 6.578450 6.220287 5.492458 42 H 11.977045 4.679786 3.639200 2.536350 6.705828 43 H 6.621331 5.168724 4.626622 5.191909 5.927372 44 H 11.452047 6.865450 4.777051 5.185850 7.122929 45 H 4.587882 6.828351 5.987968 6.993112 6.630841 46 H 4.602632 5.585715 4.437806 5.914363 3.810888 47 H 2.673017 8.952843 7.771393 9.058193 8.129127 48 H 2.673021 8.063394 6.671982 8.275823 6.063524 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797244 0.000000 39 H 3.077633 4.621784 2.399864 0.000000 40 H 4.995293 6.212447 5.991681 4.955479 0.000000 41 H 4.453625 6.224439 4.735085 2.503623 4.296627 42 H 6.210649 6.993534 4.582498 5.349877 4.205980 43 H 6.844194 5.659194 6.596711 8.270926 9.355815 44 H 7.145224 8.296218 3.771415 4.611052 6.599769 45 H 7.949079 6.662895 7.476454 9.249035 11.191671 46 H 5.522598 4.943026 4.327302 5.919811 9.460129 47 H 9.684780 8.462170 8.848584 10.690281 13.295982 48 H 7.829839 7.198097 6.429711 8.000190 11.895225 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429066 7.498142 0.000000 44 H 5.515639 4.167306 9.335128 0.000000 45 H 11.601655 9.297505 2.271393 10.386988 0.000000 46 H 8.400237 7.998606 4.771091 7.636564 4.294261 47 H 13.148889 11.253764 4.707462 11.654998 2.462722 48 H 10.447405 10.229991 6.321836 9.306597 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463903372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 -0.000004 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000255 -0.000002758 -0.000001739 2 9 0.000000112 -0.000002439 -0.000000432 3 9 -0.000000196 0.000001215 -0.000000316 4 8 -0.000000136 0.000001057 0.000000491 5 7 0.000000401 -0.000001085 0.000003259 6 7 0.000000455 -0.000000049 -0.000001454 7 7 -0.000000684 0.000000258 0.000003922 8 7 -0.000000013 -0.000000594 0.000004502 9 7 -0.000000029 0.000002772 -0.000000031 10 6 0.000000014 -0.000000161 0.000000144 11 6 0.000000030 -0.000000550 -0.000001645 12 6 0.000000186 -0.000001355 0.000001476 13 6 0.000000023 0.000000340 -0.000000492 14 6 0.000000091 0.000001114 -0.000002807 15 6 0.000000089 -0.000001359 -0.000001510 16 6 0.000000088 -0.000000818 -0.000000518 17 6 -0.000000065 0.000001903 0.000000489 18 6 0.000000035 -0.000000896 -0.000001460 19 6 0.000000034 -0.000000649 -0.000000343 20 6 -0.000000164 0.000002237 0.000000177 21 6 -0.000000108 -0.000002424 0.000002928 22 6 0.000000459 -0.000003032 -0.000001754 23 6 0.000000070 0.000000980 -0.000000240 24 6 -0.000000200 -0.000000170 -0.000001187 25 6 -0.000000766 0.000000314 0.000004789 26 6 0.000000149 -0.000001204 -0.000001186 27 6 -0.000000174 0.000001238 -0.000000315 28 6 0.000000383 -0.000000301 -0.000000980 29 6 -0.000000338 0.000002132 -0.000000255 30 6 0.000000004 0.000001220 -0.000000340 31 6 -0.000000434 0.000002071 0.000000023 32 1 0.000000411 -0.000001376 -0.000002213 33 1 0.000000068 -0.000001482 0.000001607 34 1 0.000000234 -0.000002509 0.000000759 35 1 -0.000000024 0.000001986 -0.000002431 36 1 0.000000095 0.000001508 -0.000002870 37 1 0.000000208 0.000000655 -0.000004024 38 1 -0.000000324 0.000001510 0.000001659 39 1 -0.000000287 0.000002867 0.000000470 40 1 0.000000159 -0.000001613 -0.000000697 41 1 -0.000000344 0.000003422 0.000000286 42 1 0.000000114 -0.000003157 0.000003008 43 1 0.000000447 -0.000003742 -0.000001598 44 1 -0.000000392 0.000000982 0.000005853 45 1 0.000000335 -0.000002393 -0.000001752 46 1 -0.000000067 0.000001965 -0.000000251 47 1 0.000000123 -0.000000999 -0.000001220 48 1 -0.000000330 0.000003372 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000132 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 4.05D-11 DEPred=-4.33D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.23678715D-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: 0.50592 0.49408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 -0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 -0.00000 0.00000 -0.00000 2.08815 A79 2.10339 -0.00000 0.00000 -0.00000 0.00000 2.10339 A80 2.09164 -0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00632 D2 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 -0.00000 0.00000 -0.00000 3.12611 D5 -2.89203 -0.00000 -0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 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0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 -0.00000 -0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 0.00000 0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 0.00000 0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 -0.00000 -0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95759 -0.00000 -0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 -0.00000 -0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 0.00000 -2.89924 D42 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0.00000 0.00000 -0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 0.00000 -1.03710 D63 1.86225 0.00000 -0.00000 -0.00000 -0.00000 1.86225 D64 -1.28022 0.00000 -0.00000 0.00000 -0.00000 -1.28022 D65 -2.25865 -0.00000 -0.00000 -0.00000 -0.00000 -2.25865 D66 0.88207 0.00000 -0.00000 0.00000 -0.00000 0.88206 D67 -0.17270 0.00000 -0.00000 -0.00000 -0.00000 -0.17270 D68 2.96801 0.00000 -0.00000 0.00000 -0.00000 2.96801 D69 0.00817 0.00000 -0.00000 0.00000 -0.00000 0.00817 D70 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00698 D75 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 -0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 -0.00000 0.00000 -0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95439 0.00000 0.00004 -0.00000 0.00004 -2.95435 D90 0.18739 0.00000 0.00004 -0.00000 0.00004 0.18742 D91 0.19608 0.00000 0.00004 -0.00000 0.00004 0.19612 D92 -2.94533 0.00000 0.00004 -0.00000 0.00004 -2.94529 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13464 D106 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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 0.000021 0.000004 NO Predicted change in Energy=-3.754018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560124 2.612001 2 9 0 -3.552212 -0.911051 1.745656 3 9 0 -6.943070 -0.983042 -1.477816 4 8 0 -0.785010 0.298149 -1.230222 5 7 0 -2.192997 2.003642 0.779032 6 7 0 1.566536 -1.041452 0.239804 7 7 0 -1.985890 2.739950 -0.332020 8 7 0 -3.815966 3.469100 0.763791 9 7 0 8.688789 0.796549 -1.724866 10 6 0 -1.505402 -0.183537 -0.122287 11 6 0 -0.868992 -1.543423 0.285280 12 6 0 -1.379021 0.831673 1.039064 13 6 0 -2.976901 -0.398782 -0.489388 14 6 0 -0.780936 -2.493022 -0.912068 15 6 0 0.495682 -1.356656 0.897386 16 6 0 -3.934027 -0.757222 0.457704 17 6 0 -3.423579 -0.245640 -1.802504 18 6 0 2.664849 -0.936496 1.069392 19 6 0 -5.270647 -0.959334 0.161954 20 6 0 -4.756598 -0.439901 -2.153064 21 6 0 -3.293494 2.441121 1.410278 22 6 0 2.410086 -1.179594 2.391555 23 6 0 -5.655595 -0.793377 -1.159928 24 6 0 3.969126 -0.574431 0.483273 25 6 0 -2.982732 3.607688 -0.296074 26 6 0 5.153929 -0.668025 1.225169 27 6 0 4.027208 -0.127107 -0.842719 28 6 0 6.370078 -0.314290 0.662838 29 6 0 5.239226 0.227606 -1.415851 30 6 0 6.414224 0.135985 -0.662046 31 6 0 7.674206 0.501928 -1.251096 32 1 0 -1.523717 -1.975476 1.049581 33 1 0 -0.333129 1.138597 1.117553 34 1 0 -1.706398 0.406849 1.987945 35 1 0 -0.117196 -2.072646 -1.668212 36 1 0 -1.769021 -2.648649 -1.351139 37 1 0 -0.384572 -3.459304 -0.593086 38 1 0 -1.019295 1.235624 -1.346946 39 1 0 -2.698135 0.024369 -2.560899 40 1 0 -5.980147 -1.232979 0.932558 41 1 0 -5.100869 -0.321998 -3.173290 42 1 0 -3.660556 1.989020 2.321218 43 1 0 3.088545 -1.148503 3.231064 44 1 0 -3.105079 4.364411 -1.057450 45 1 0 5.132279 -1.031717 2.246789 46 1 0 3.108916 -0.059997 -1.414145 47 1 0 7.285550 -0.389793 1.238643 48 1 0 5.282103 0.576122 -2.441633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.733000 4.679089 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972924 3.358164 6.047879 2.988015 0.000000 6 N 2.561387 5.337244 8.681419 3.079818 4.868003 7 N 5.886504 4.483292 6.304534 2.865531 1.348880 8 N 7.040615 4.496593 5.884314 4.818475 2.186739 9 N 9.346853 12.837543 15.734771 9.499787 11.231200 10 C 3.803250 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349564 2.386460 3.818173 12 C 3.568436 2.873868 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827548 14 C 3.954437 4.152842 6.369616 2.809248 5.007366 15 C 1.745486 4.159755 7.817685 2.984170 4.305183 16 C 5.219134 1.352134 3.584909 3.725481 3.279757 17 C 6.216639 3.612307 3.610541 2.754135 3.638396 18 C 2.535675 6.253785 9.939947 4.325980 5.685717 19 C 6.529115 2.337405 2.342309 4.862135 4.316473 20 C 7.368809 4.107621 2.351941 4.143653 4.597840 21 C 5.815125 3.378828 5.778009 4.225761 1.341996 22 C 1.715946 6.003191 10.123843 5.050706 5.824225 23 C 7.474328 3.588939 1.339634 4.991889 4.855148 24 C 3.982023 7.633967 11.094543 5.128282 6.686232 25 C 7.007660 4.991189 6.177022 4.081134 2.086264 26 C 4.701166 8.725071 12.399305 6.498726 7.830336 27 C 4.971842 8.047475 11.021932 4.846488 6.772084 28 C 6.076209 9.999023 13.500724 7.426577 8.872010 29 C 6.289650 9.411750 12.242461 6.027508 7.950456 30 C 6.757453 10.306462 13.428888 7.223441 8.924635 31 C 8.191467 11.705106 14.694262 8.461697 10.185198 32 H 2.791068 2.394225 6.061523 3.303417 4.044071 33 H 3.269982 3.867565 7.411384 2.534284 2.078944 34 H 3.209275 2.280919 6.431643 3.349234 2.061067 35 H 4.397438 4.980274 6.914915 2.501695 5.187877 36 H 4.821219 3.973557 5.437010 3.109102 5.134315 37 H 3.894871 4.690122 7.066011 3.832068 5.915816 38 H 5.159943 4.537408 6.326984 0.973331 2.547000 39 H 6.416320 4.488973 4.495267 2.346423 3.915076 40 H 6.945644 2.580627 2.607603 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430025 42 H 5.669813 2.958618 5.834442 4.872425 2.128915 43 H 2.452485 6.809000 11.083061 6.082788 6.621417 44 H 7.964786 5.990646 6.595616 4.684769 3.126946 45 H 4.427668 8.699774 12.636816 6.990884 8.063955 46 H 4.900804 7.421540 10.094478 3.914685 6.097451 47 H 6.778661 10.862130 14.497750 8.467733 9.786860 48 H 7.115446 9.888892 12.361828 6.193113 8.263632 6 7 8 9 10 6 N 0.000000 7 N 5.219743 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613453 10.939177 13.027081 0.000000 10 C 3.209974 2.970123 4.411983 10.365827 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555770 12 C 3.581023 2.426866 3.601457 10.440371 1.547696 13 C 4.646242 3.295224 4.151505 11.791672 1.531796 14 C 2.990733 5.401144 6.896869 10.057714 2.546041 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512211 4.080332 4.239035 12.904004 2.561977 17 C 5.450283 3.625330 4.532011 12.157370 2.550762 18 C 1.380407 6.091763 7.842424 6.862884 4.402049 19 C 6.838119 4.971754 4.699929 14.195389 3.854831 20 C 6.787466 4.593960 4.967204 13.508907 3.841881 21 C 6.092472 2.198801 1.321991 12.494352 3.526309 22 C 2.315317 6.488859 7.938746 7.763515 4.758422 23 C 7.360704 5.161062 5.025300 14.443281 4.321192 24 C 2.459640 6.863821 8.777043 5.388013 5.521772 25 C 6.526676 1.322102 1.355286 12.090010 4.072602 26 C 3.738955 8.063259 9.888765 4.831451 6.811539 27 C 2.839505 6.681181 8.776614 4.833391 5.579604 28 C 4.876652 8.952113 10.866449 3.508777 7.915599 29 C 4.223784 7.725856 9.861775 3.509797 6.879851 30 C 5.069494 8.800652 10.853545 2.596069 7.944427 31 C 6.473673 9.958459 12.036940 1.157859 9.274119 32 H 3.328333 4.935349 5.914346 10.939696 2.141181 33 H 3.021884 2.719781 4.205537 9.465271 2.158579 34 H 3.983173 3.302077 3.914870 11.045213 2.200462 35 H 2.745695 5.332776 7.092706 9.261796 2.808154 36 H 4.029904 5.488409 6.788944 11.017026 2.767011 37 H 3.216603 6.408051 7.849736 10.085588 3.494075 38 H 3.793333 2.056059 4.155117 9.725354 1.936520 39 H 5.212229 3.584630 4.916226 11.443655 2.722621 40 H 7.580832 5.773856 5.178968 15.045218 4.715652 41 H 7.524701 5.210704 5.614625 13.910563 4.717539 42 H 6.390503 3.226154 2.154151 13.049869 3.916045 43 H 3.357917 7.318847 8.664985 7.727043 5.768923 44 H 7.261558 2.101835 2.150317 12.339790 4.910940 45 H 4.091773 8.458371 10.125596 5.636077 7.098643 46 H 2.465307 5.913353 8.071673 5.653778 4.793338 47 H 5.842043 9.910695 11.762661 3.486957 8.898062 48 H 4.859227 7.871235 10.070696 3.488245 7.212952 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064413 1.393396 3.851138 4.491655 17 C 3.545279 3.662695 1.395439 3.581503 4.887164 18 C 3.670317 4.413641 5.877777 4.268769 2.216169 19 C 4.441952 4.372846 2.449436 4.864486 5.826600 20 C 4.719826 4.818154 2.436562 4.643411 6.142648 21 C 4.797960 2.528503 3.431327 6.004332 5.389250 22 C 3.914220 4.497973 6.158662 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168416 6.510608 24 C 4.938172 5.557762 7.015997 5.309525 3.584436 25 C 5.598197 3.472857 4.011135 6.515060 6.178059 26 C 6.158352 6.705458 8.313999 6.566660 4.720267 27 C 5.220259 5.804109 7.018275 5.359161 4.124492 28 C 7.352378 7.842405 9.418109 7.639646 5.970768 29 C 6.583367 7.084681 8.291889 6.625553 5.510187 30 C 7.534128 8.007024 9.407923 7.664497 6.299917 31 C 8.917968 9.344223 10.716229 8.976307 7.720203 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858856 1.092818 3.454752 4.184321 2.638500 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166128 3.517010 1.090422 2.733232 36 H 2.170125 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697375 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690522 3.761480 3.748613 39 H 3.728870 3.918104 2.132587 3.568130 4.905856 40 H 5.161322 5.044254 3.425975 5.658812 6.477105 41 H 5.600212 5.738209 3.423518 5.337443 6.997307 42 H 4.941257 2.861602 3.750797 6.231777 5.522241 43 H 4.949314 5.355848 7.154962 5.826333 3.494613 44 H 6.457981 4.455882 4.798660 7.242041 7.036865 45 H 6.334399 6.879524 8.581728 6.861479 4.839887 46 H 4.573003 5.191810 6.164991 4.615478 3.722028 47 H 8.290737 8.752520 10.406924 8.609142 6.866848 48 H 7.054396 7.520049 8.542414 6.965605 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767128 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398099 4.190176 6.857576 4.126808 4.810236 22 C 6.645747 7.245278 1.368252 8.000831 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744997 1.475048 9.253367 9.116284 25 C 4.530516 4.160746 7.376264 5.128551 4.793536 26 C 9.120741 9.105979 2.508359 10.482704 10.472967 27 C 8.091317 7.513286 2.483405 9.388934 8.886511 28 C 10.315661 10.099423 3.779041 11.669338 11.478153 29 C 9.414280 8.684333 3.762843 10.693723 10.045174 30 C 10.446912 9.911037 4.266838 11.764987 11.284593 31 C 11.800701 11.136595 5.705032 13.103482 12.499019 32 H 2.764789 3.838776 4.315548 3.982451 4.802754 33 H 4.122620 4.471434 3.646396 5.449180 5.723256 34 H 2.942623 4.212120 4.664345 4.231379 5.212356 35 H 4.562681 3.779967 4.065107 5.580952 4.942164 36 H 3.396566 2.952244 5.333821 4.171884 3.800956 37 H 4.583016 4.585400 4.292710 5.540186 5.537593 38 H 3.965333 2.860464 4.912200 5.016834 4.174283 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330062 4.696269 7.080710 3.993445 5.207702 43 H 7.560500 8.280081 2.212982 8.906813 9.541343 44 H 5.404995 4.680718 8.118814 5.875279 5.197047 45 H 9.245219 9.498284 2.735606 10.610025 10.839688 46 H 7.320723 6.546661 2.670844 8.573796 7.909275 47 H 11.252724 11.133499 4.656008 12.615139 12.510776 48 H 9.753001 8.767707 4.633069 10.977105 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758934 8.821417 0.000000 24 C 7.918241 2.537394 9.766437 0.000000 25 C 2.090236 7.695707 5.221093 8.150204 0.000000 26 C 9.003333 3.025034 11.070239 1.401045 9.316713 27 C 8.078642 3.766077 9.710880 1.400617 7.961581 28 C 10.076486 4.406671 12.172461 2.421670 10.187073 29 C 9.257103 4.947786 10.945547 2.421382 8.959879 30 C 10.190582 5.204647 12.115780 2.791944 10.024442 31 C 11.451368 6.618715 13.392898 4.230154 11.141281 32 H 4.771640 4.231918 4.832360 5.696925 5.925473 33 H 3.247463 3.810816 6.103120 4.673989 3.887820 34 H 2.644019 4.430027 5.190934 5.953026 4.134143 35 H 6.319815 4.864813 5.706902 4.855056 6.508475 36 H 5.987921 5.799208 4.310922 6.371326 6.459722 37 H 6.876795 4.681375 5.933983 5.332517 7.535318 38 H 3.771934 5.618748 5.064296 5.613408 3.253629 39 H 4.686724 7.215972 3.373129 7.353769 4.248600 40 H 4.576608 8.516310 2.162656 9.981162 5.824611 41 H 5.648940 9.387088 2.140922 9.782587 5.311055 42 H 1.081176 6.848194 4.882652 8.255990 3.151150 43 H 7.545269 1.079838 9.791165 2.941995 8.480711 44 H 3.134362 8.546852 5.754860 8.764153 1.080414 45 H 9.151721 2.730047 11.315509 2.161486 9.687291 46 H 7.431272 4.028053 8.798813 2.145880 7.197927 47 H 10.952612 5.071799 13.167735 3.406368 11.125323 48 H 9.584169 5.889883 11.097366 3.406282 9.060977 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806704 6.148986 8.075959 7.527903 8.390402 33 H 5.777826 4.945423 6.873910 6.188633 7.049750 34 H 6.985790 6.416541 8.216168 7.736901 8.546363 35 H 6.174899 4.652166 7.114094 5.834903 6.967774 36 H 7.647711 6.341367 8.703463 7.575787 8.671479 37 H 6.463149 5.534406 7.556041 6.774758 7.691195 38 H 6.953298 5.251521 7.813085 6.339553 7.545562 39 H 8.744634 6.943005 9.630143 8.022102 9.308769 40 H 11.152240 10.223586 12.387284 11.555201 12.571287 41 H 11.163650 9.422916 12.095395 10.502772 11.794638 42 H 9.271265 8.578473 10.424446 9.811950 10.669339 43 H 2.918952 4.303492 4.249724 5.302162 5.278859 44 H 9.937151 8.431451 10.706458 9.320356 10.423678 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374561 3.334602 0.000000 34 H 9.924523 2.566977 1.782948 0.000000 35 H 8.216348 3.061723 4.256664 4.694778 0.000000 36 H 9.955436 2.505353 4.743359 4.526529 1.777876 37 H 9.003791 2.489528 4.906080 4.832812 1.774882 38 H 8.724933 4.038434 2.560077 3.504351 3.444074 39 H 10.465615 4.291178 4.512844 4.671382 3.443197 40 H 13.936270 4.519377 6.127594 4.697639 6.468635 41 H 12.945124 5.776042 6.578451 6.220289 5.492452 42 H 11.977049 4.679783 3.639202 2.536349 6.705824 43 H 6.621327 5.168725 4.626620 5.191912 5.927371 44 H 11.452042 6.865454 4.777052 5.185850 7.122933 45 H 4.587882 6.828343 5.987998 6.993137 6.630819 46 H 4.602632 5.585723 4.437769 5.914339 3.810919 47 H 2.673017 8.952839 7.771417 9.058213 8.129112 48 H 2.673021 8.063400 6.671957 8.275806 6.063545 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797241 0.000000 39 H 3.077629 4.621779 2.399859 0.000000 40 H 4.995295 6.212453 5.991677 4.955479 0.000000 41 H 4.453622 6.224436 4.735078 2.503623 4.296627 42 H 6.210642 6.993530 4.582498 5.349875 4.205967 43 H 6.844193 5.659193 6.596711 8.270921 9.355825 44 H 7.145230 8.296223 3.771421 4.611066 6.599767 45 H 7.949057 6.662861 7.476472 9.249030 11.191681 46 H 5.522623 4.943064 4.327271 5.919797 9.460125 47 H 9.684765 8.462145 8.848599 10.690276 13.295991 48 H 7.829858 7.198124 6.429689 8.000178 11.895221 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429064 7.498149 0.000000 44 H 5.515649 4.167306 9.335125 0.000000 45 H 11.601650 9.297544 2.271405 10.387023 0.000000 46 H 8.400227 7.998572 4.771083 7.636514 4.294261 47 H 13.148884 11.253797 4.707465 11.655028 2.462723 48 H 10.447395 10.229964 6.321828 9.306553 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463737407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 732. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000411 -0.000003219 -0.000001822 2 9 0.000000267 -0.000002413 -0.000000593 3 9 -0.000000081 0.000001232 -0.000000304 4 8 -0.000000162 0.000001450 0.000000572 5 7 -0.000000137 -0.000001177 0.000002746 6 7 0.000000081 -0.000000224 -0.000001295 7 7 -0.000000140 0.000000281 0.000003599 8 7 -0.000000126 -0.000001289 0.000004802 9 7 -0.000000305 0.000002730 0.000000114 10 6 -0.000000012 0.000000040 0.000000056 11 6 0.000000138 -0.000000429 -0.000001675 12 6 0.000000030 -0.000001417 0.000001239 13 6 -0.000000037 0.000000350 0.000000024 14 6 0.000000090 0.000001017 -0.000002823 15 6 0.000000286 -0.000001000 -0.000001621 16 6 0.000000110 -0.000000870 -0.000000344 17 6 -0.000000208 0.000001905 0.000000161 18 6 0.000000143 -0.000001147 -0.000001376 19 6 0.000000079 -0.000000621 -0.000000474 20 6 -0.000000211 0.000002217 0.000000108 21 6 -0.000000110 -0.000001912 0.000003488 22 6 0.000000360 -0.000002682 -0.000001556 23 6 -0.000000091 0.000000954 -0.000000188 24 6 0.000000137 -0.000000307 -0.000000987 25 6 -0.000000331 0.000000038 0.000004845 26 6 0.000000164 -0.000001117 -0.000001280 27 6 -0.000000110 0.000001316 -0.000000487 28 6 0.000000053 -0.000000355 -0.000000938 29 6 -0.000000197 0.000002097 -0.000000202 30 6 -0.000000100 0.000001279 -0.000000446 31 6 -0.000000087 0.000002101 -0.000000168 32 1 0.000000237 -0.000001427 -0.000002087 33 1 0.000000032 -0.000001386 0.000001524 34 1 0.000000177 -0.000002572 0.000000821 35 1 -0.000000035 0.000001993 -0.000002374 36 1 0.000000043 0.000001481 -0.000002892 37 1 0.000000193 0.000000675 -0.000004033 38 1 -0.000000238 0.000001541 0.000001734 39 1 -0.000000294 0.000002873 0.000000447 40 1 0.000000201 -0.000001611 -0.000000707 41 1 -0.000000335 0.000003433 0.000000299 42 1 0.000000096 -0.000003123 0.000002935 43 1 0.000000446 -0.000003696 -0.000001620 44 1 -0.000000452 0.000001027 0.000005757 45 1 0.000000327 -0.000002344 -0.000001718 46 1 -0.000000161 0.000001924 -0.000000308 47 1 0.000000179 -0.000000960 -0.000001165 48 1 -0.000000321 0.000003344 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005757 RMS 0.000001582 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 0.000000020 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -6.37D-12 DEPred=-3.75D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.17556551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-7.961819D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560128 2.612001 2 9 0 -3.552213 -0.911052 1.745655 3 9 0 -6.943070 -0.983043 -1.477819 4 8 0 -0.785010 0.298150 -1.230221 5 7 0 -2.192996 2.003641 0.779033 6 7 0 1.566535 -1.041453 0.239804 7 7 0 -1.985887 2.739951 -0.332017 8 7 0 -3.815963 3.469101 0.763793 9 7 0 8.688787 0.796550 -1.724868 10 6 0 -1.505402 -0.183537 -0.122287 11 6 0 -0.868993 -1.543423 0.285280 12 6 0 -1.379022 0.831672 1.039066 13 6 0 -2.976901 -0.398781 -0.489388 14 6 0 -0.780937 -2.493021 -0.912069 15 6 0 0.495681 -1.356657 0.897386 16 6 0 -3.934028 -0.757221 0.457703 17 6 0 -3.423578 -0.245639 -1.802505 18 6 0 2.664848 -0.936497 1.069392 19 6 0 -5.270647 -0.959335 0.161953 20 6 0 -4.756597 -0.439901 -2.153066 21 6 0 -3.293493 2.441122 1.410279 22 6 0 2.410086 -1.179596 2.391555 23 6 0 -5.655594 -0.793378 -1.159929 24 6 0 3.969126 -0.574431 0.483273 25 6 0 -2.982727 3.607690 -0.296071 26 6 0 5.153928 -0.668018 1.225171 27 6 0 4.027207 -0.127114 -0.842721 28 6 0 6.370076 -0.314283 0.662839 29 6 0 5.239225 0.227600 -1.415854 30 6 0 6.414223 0.135985 -0.662047 31 6 0 7.674205 0.501929 -1.251097 32 1 0 -1.523718 -1.975477 1.049581 33 1 0 -0.333130 1.138595 1.117555 34 1 0 -1.706399 0.406847 1.987946 35 1 0 -0.117197 -2.072645 -1.668213 36 1 0 -1.769022 -2.648649 -1.351139 37 1 0 -0.384573 -3.459304 -0.593087 38 1 0 -1.019293 1.235626 -1.346944 39 1 0 -2.698134 0.024370 -2.560899 40 1 0 -5.980148 -1.232980 0.932556 41 1 0 -5.100868 -0.321999 -3.173292 42 1 0 -3.660557 1.989019 2.321218 43 1 0 3.088545 -1.148506 3.231064 44 1 0 -3.105073 4.364415 -1.057446 45 1 0 5.132277 -1.031705 2.246793 46 1 0 3.108916 -0.060008 -1.414149 47 1 0 7.285548 -0.389781 1.238646 48 1 0 5.282103 0.576111 -2.441637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972926 3.358163 6.047881 2.988014 0.000000 6 N 2.561387 5.337244 8.681418 3.079818 4.868003 7 N 5.886504 4.483293 6.304539 2.865531 1.348880 8 N 7.040617 4.496594 5.884320 4.818475 2.186739 9 N 9.346854 12.837543 15.734768 9.499785 11.231198 10 C 3.803251 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568438 2.873868 6.370756 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827549 14 C 3.954437 4.152842 6.369615 2.809249 5.007366 15 C 1.745487 4.159756 7.817685 2.984170 4.305183 16 C 5.219135 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253785 9.939947 4.325979 5.685717 19 C 6.529116 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815127 3.378828 5.778012 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050706 5.824224 23 C 7.474329 3.588939 1.339634 4.991890 4.855149 24 C 3.982023 7.633967 11.094542 5.128281 6.686231 25 C 7.007661 4.991191 6.177027 4.081133 2.086264 26 C 4.701166 8.725070 12.399304 6.498724 7.830332 27 C 4.971842 8.047475 11.021930 4.846488 6.772085 28 C 6.076209 9.999022 13.500723 7.426575 8.872006 29 C 6.289650 9.411750 12.242459 6.027507 7.950457 30 C 6.757453 10.306462 13.428886 7.223439 8.924633 31 C 8.191467 11.705106 14.694259 8.461695 10.185197 32 H 2.791068 2.394225 6.061522 3.303417 4.044071 33 H 3.269983 3.867565 7.411384 2.534284 2.078943 34 H 3.209278 2.280918 6.431643 3.349234 2.061067 35 H 4.397437 4.980274 6.914912 2.501696 5.187877 36 H 4.821218 3.973556 5.437008 3.109104 5.134315 37 H 3.894869 4.690122 7.066010 3.832069 5.915816 38 H 5.159944 4.537408 6.326986 0.973331 2.546999 39 H 6.416320 4.488973 4.495267 2.346423 3.915077 40 H 6.945645 2.580627 2.607603 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773546 5.430027 42 H 5.669816 2.958618 5.834443 4.872425 2.128915 43 H 2.452485 6.809001 11.083061 6.082787 6.621417 44 H 7.964787 5.990648 6.595623 4.684768 3.126946 45 H 4.427668 8.699774 12.636815 6.990882 8.063949 46 H 4.900804 7.421541 10.094477 3.914686 6.097456 47 H 6.778661 10.862129 14.497748 8.467731 9.786854 48 H 7.115447 9.888893 12.361826 6.193113 8.263635 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613453 10.939173 13.027077 0.000000 10 C 3.209974 2.970123 4.411983 10.365825 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555770 12 C 3.581023 2.426866 3.601456 10.440370 1.547696 13 C 4.646241 3.295226 4.151506 11.791671 1.531796 14 C 2.990733 5.401145 6.896869 10.057713 2.546041 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512210 4.080334 4.239037 12.904002 2.561977 17 C 5.450283 3.625333 4.532014 12.157367 2.550762 18 C 1.380407 6.091761 7.842423 6.862884 4.402049 19 C 6.838119 4.971757 4.699933 14.195388 3.854831 20 C 6.787466 4.593965 4.967208 13.508905 3.841881 21 C 6.092472 2.198801 1.321991 12.494351 3.526309 22 C 2.315317 6.488857 7.938745 7.763516 4.758422 23 C 7.360703 5.161066 5.025304 14.443279 4.321192 24 C 2.459640 6.863818 8.777041 5.388013 5.521771 25 C 6.526675 1.322102 1.355286 12.090005 4.072602 26 C 3.738955 8.063252 9.888760 4.831451 6.811537 27 C 2.839504 6.681181 8.776615 4.833390 5.579604 28 C 4.876653 8.952106 10.866443 3.508777 7.915597 29 C 4.223783 7.725856 9.861775 3.509797 6.879851 30 C 5.069494 8.800648 10.853542 2.596069 7.944426 31 C 6.473673 9.958455 12.036937 1.157859 9.274118 32 H 3.328333 4.935349 5.914346 10.939696 2.141181 33 H 3.021884 2.719780 4.205536 9.465271 2.158579 34 H 3.983174 3.302077 3.914870 11.045214 2.200462 35 H 2.745695 5.332776 7.092706 9.261795 2.808154 36 H 4.029904 5.488410 6.788945 11.017025 2.767011 37 H 3.216603 6.408051 7.849736 10.085588 3.494075 38 H 3.793332 2.056058 4.155115 9.725350 1.936520 39 H 5.212228 3.584633 4.916228 11.443652 2.722621 40 H 7.580832 5.773859 5.178971 15.045217 4.715652 41 H 7.524700 5.210709 5.614629 13.910560 4.717539 42 H 6.390504 3.226154 2.154151 13.049869 3.916045 43 H 3.357917 7.318845 8.664984 7.727044 5.768923 44 H 7.261556 2.101835 2.150317 12.339783 4.910940 45 H 4.091774 8.458363 10.125588 5.636077 7.098642 46 H 2.465306 5.913357 8.071678 5.653778 4.793339 47 H 5.842043 9.910686 11.762653 3.486958 8.898061 48 H 4.859226 7.871237 10.070699 3.488245 7.212952 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491655 17 C 3.545278 3.662695 1.395439 3.581502 4.887163 18 C 3.670317 4.413641 5.877777 4.268769 2.216169 19 C 4.441951 4.372846 2.449436 4.864485 5.826600 20 C 4.719826 4.818155 2.436562 4.643409 6.142648 21 C 4.797960 2.528503 3.431328 6.004332 5.389251 22 C 3.914220 4.497973 6.158662 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168415 6.510608 24 C 4.938172 5.557761 7.015996 5.309525 3.584436 25 C 5.598197 3.472857 4.011136 6.515060 6.178058 26 C 6.158352 6.705456 8.313998 6.566662 4.720268 27 C 5.220258 5.804111 7.018274 5.359158 4.124491 28 C 7.352378 7.842403 9.418107 7.639648 5.970768 29 C 6.583366 7.084682 8.291888 6.625551 5.510187 30 C 7.534127 8.007024 9.407921 7.664497 6.299917 31 C 8.917968 9.344222 10.716227 8.976307 7.720203 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721006 1.089966 2.898343 4.204260 3.024636 35 H 2.159029 4.166128 3.517009 1.090422 2.733232 36 H 2.170126 4.240025 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761481 3.748612 39 H 3.728870 3.918104 2.132587 3.568129 4.905856 40 H 5.161322 5.044253 3.425975 5.658811 6.477105 41 H 5.600211 5.738210 3.423518 5.337441 6.997306 42 H 4.941257 2.861602 3.750797 6.231777 5.522242 43 H 4.949314 5.355848 7.154962 5.826333 3.494613 44 H 6.457981 4.455882 4.798662 7.242042 7.036864 45 H 6.334401 6.879520 8.581727 6.861483 4.839888 46 H 4.573001 5.191814 6.164991 4.615473 3.722027 47 H 8.290738 8.752517 10.406922 8.609145 6.866848 48 H 7.054394 7.520052 8.542413 6.965601 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767128 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190177 6.857576 4.126810 4.810238 22 C 6.645748 7.245278 1.368252 8.000831 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744996 1.475048 9.253367 9.116283 25 C 4.530518 4.160750 7.376262 5.128555 4.793541 26 C 9.120740 9.105978 2.508359 10.482703 10.472966 27 C 8.091317 7.513284 2.483405 9.388933 8.886510 28 C 10.315660 10.099421 3.779041 11.669337 11.478151 29 C 9.414279 8.684332 3.762843 10.693722 10.045172 30 C 10.446911 9.911035 4.266838 11.764986 11.284591 31 C 11.800700 11.136593 5.705033 13.103480 12.499017 32 H 2.764789 3.838776 4.315548 3.982450 4.802754 33 H 4.122619 4.471434 3.646395 5.449180 5.723257 34 H 2.942622 4.212120 4.664345 4.231379 5.212356 35 H 4.562681 3.779966 4.065107 5.580951 4.942162 36 H 3.396565 2.952243 5.333821 4.171883 3.800954 37 H 4.583016 4.585399 4.292710 5.540185 5.537591 38 H 3.965333 2.860467 4.912199 5.016835 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330062 4.696269 7.080710 3.993446 5.207703 43 H 7.560500 8.280080 2.212982 8.906813 9.541343 44 H 5.404998 4.680722 8.118811 5.875283 5.197053 45 H 9.245219 9.498283 2.735606 10.610025 10.839687 46 H 7.320723 6.546660 2.670844 8.573795 7.909273 47 H 11.252723 11.133497 4.656008 12.615138 12.510774 48 H 9.753000 8.767705 4.633069 10.977104 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758937 8.821417 0.000000 24 C 7.918240 2.537394 9.766437 0.000000 25 C 2.090236 7.695705 5.221098 8.150201 0.000000 26 C 9.003329 3.025034 11.070239 1.401045 9.316706 27 C 8.078644 3.766077 9.710879 1.400617 7.961581 28 C 10.076482 4.406671 12.172459 2.421670 10.187066 29 C 9.257104 4.947786 10.945546 2.421382 8.959878 30 C 10.190581 5.204647 12.115778 2.791944 10.024437 31 C 11.451366 6.618715 13.392896 4.230154 11.141276 32 H 4.771640 4.231918 4.832359 5.696926 5.925474 33 H 3.247463 3.810816 6.103120 4.673989 3.887819 34 H 2.644019 4.430028 5.190934 5.953027 4.134143 35 H 6.319815 4.864813 5.706901 4.855056 6.508475 36 H 5.987921 5.799209 4.310920 6.371326 6.459723 37 H 6.876795 4.681375 5.933981 5.332517 7.535318 38 H 3.771933 5.618746 5.064298 5.613406 3.253628 39 H 4.686726 7.215971 3.373129 7.353767 4.248602 40 H 4.576609 8.516310 2.162656 9.981161 5.824614 41 H 5.648943 9.387088 2.140922 9.782585 5.311061 42 H 1.081176 6.848195 4.882652 8.255990 3.151150 43 H 7.545270 1.079838 9.791165 2.941995 8.480709 44 H 3.134362 8.546850 5.754866 8.764148 1.080414 45 H 9.151715 2.730046 11.315508 2.161486 9.687282 46 H 7.431277 4.028054 8.798812 2.145880 7.197932 47 H 10.952606 5.071799 13.167734 3.406368 11.125314 48 H 9.584172 5.889884 11.097364 3.406282 9.060979 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148985 8.075959 7.527902 8.390402 33 H 5.777823 4.945426 6.873907 6.188635 7.049750 34 H 6.985789 6.416544 8.216167 7.736903 8.546364 35 H 6.174901 4.652163 7.114096 5.834901 6.967774 36 H 7.647713 6.341365 8.703465 7.575785 8.671478 37 H 6.463152 5.534403 7.556044 6.774755 7.691195 38 H 6.953293 5.251520 7.813080 6.339551 7.545559 39 H 8.744632 6.943003 9.630140 8.022100 9.308767 40 H 11.152239 10.223586 12.387283 11.555200 12.571287 41 H 11.163648 9.422914 12.095393 10.502769 11.794635 42 H 9.271262 8.578476 10.424443 9.811953 10.669339 43 H 2.918952 4.303493 4.249724 5.302163 5.278860 44 H 9.937143 8.431450 10.706449 9.320354 10.423672 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374561 3.334601 0.000000 34 H 9.924524 2.566976 1.782948 0.000000 35 H 8.216348 3.061723 4.256664 4.694778 0.000000 36 H 9.955435 2.505353 4.743359 4.526529 1.777876 37 H 9.003791 2.489528 4.906079 4.832812 1.774882 38 H 8.724930 4.038435 2.560076 3.504351 3.444074 39 H 10.465613 4.291178 4.512844 4.671382 3.443195 40 H 13.936269 4.519377 6.127593 4.697638 6.468634 41 H 12.945122 5.776041 6.578452 6.220289 5.492449 42 H 11.977049 4.679783 3.639203 2.536350 6.705824 43 H 6.621328 5.168725 4.626619 5.191913 5.927371 44 H 11.452036 6.865455 4.777051 5.185850 7.122933 45 H 4.587882 6.828345 5.987992 6.993135 6.630823 46 H 4.602632 5.585721 4.437775 5.914343 3.810914 47 H 2.673017 8.952840 7.771412 9.058211 8.129114 48 H 2.673021 8.063398 6.671962 8.275809 6.063541 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077628 4.621777 2.399861 0.000000 40 H 4.995294 6.212452 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735081 2.503623 4.296627 42 H 6.210642 6.993530 4.582497 5.349876 4.205967 43 H 6.844193 5.659193 6.596709 8.270920 9.355825 44 H 7.145232 8.296223 3.771419 4.611069 6.599772 45 H 7.949060 6.662866 7.476466 9.249028 11.191681 46 H 5.522618 4.943058 4.327273 5.919795 9.460125 47 H 9.684767 8.462150 8.848594 10.690274 13.295990 48 H 7.829855 7.198120 6.429689 8.000176 11.895221 41 42 43 44 45 41 H 0.000000 42 H 6.132286 0.000000 43 H 10.429064 7.498150 0.000000 44 H 5.515657 4.167306 9.335123 0.000000 45 H 11.601649 9.297540 2.271403 10.387013 0.000000 46 H 8.400224 7.998577 4.771084 7.636518 4.294261 47 H 13.148882 11.253793 4.707465 11.655017 2.462723 48 H 10.447392 10.229968 6.321830 9.306554 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463106484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3157 2926. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000385 -0.000003010 -0.000001853 2 9 0.000000239 -0.000002400 -0.000000632 3 9 -0.000000098 0.000001250 -0.000000295 4 8 -0.000000154 0.000001354 0.000000537 5 7 -0.000000001 -0.000001106 0.000002839 6 7 0.000000078 -0.000000159 -0.000001356 7 7 -0.000000368 0.000000179 0.000003637 8 7 -0.000000254 -0.000001219 0.000004708 9 7 -0.000000234 0.000002733 0.000000111 10 6 0.000000025 0.000000026 0.000000124 11 6 0.000000128 -0.000000465 -0.000001676 12 6 0.000000078 -0.000001407 0.000001324 13 6 0.000000003 0.000000327 -0.000000046 14 6 0.000000085 0.000001023 -0.000002821 15 6 0.000000253 -0.000001135 -0.000001579 16 6 0.000000063 -0.000000916 -0.000000268 17 6 -0.000000189 0.000001906 0.000000166 18 6 0.000000080 -0.000001098 -0.000001346 19 6 0.000000092 -0.000000615 -0.000000482 20 6 -0.000000258 0.000002225 0.000000121 21 6 -0.000000005 -0.000002006 0.000003431 22 6 0.000000369 -0.000002826 -0.000001527 23 6 -0.000000047 0.000000939 -0.000000190 24 6 0.000000140 -0.000000292 -0.000000990 25 6 -0.000000263 0.000000173 0.000004861 26 6 0.000000258 -0.000001149 -0.000001255 27 6 -0.000000098 0.000001363 -0.000000543 28 6 0.000000103 -0.000000340 -0.000001096 29 6 -0.000000059 0.000002143 -0.000000149 30 6 -0.000000029 0.000001277 -0.000000435 31 6 -0.000000366 0.000002047 -0.000000074 32 1 0.000000264 -0.000001400 -0.000002114 33 1 0.000000036 -0.000001412 0.000001538 34 1 0.000000195 -0.000002557 0.000000797 35 1 -0.000000029 0.000001995 -0.000002392 36 1 0.000000045 0.000001483 -0.000002894 37 1 0.000000194 0.000000674 -0.000004035 38 1 -0.000000272 0.000001534 0.000001728 39 1 -0.000000275 0.000002886 0.000000444 40 1 0.000000201 -0.000001609 -0.000000708 41 1 -0.000000329 0.000003439 0.000000298 42 1 0.000000105 -0.000003120 0.000002939 43 1 0.000000447 -0.000003710 -0.000001628 44 1 -0.000000473 0.000001029 0.000005748 45 1 0.000000320 -0.000002388 -0.000001735 46 1 -0.000000184 0.000001967 -0.000000296 47 1 0.000000143 -0.000001004 -0.000001188 48 1 -0.000000350 0.000003371 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005748 RMS 0.000001584 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 0.000000055 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 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.20962312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.561185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560107 2.612010 2 9 0 -3.552213 -0.911043 1.745661 3 9 0 -6.943071 -0.983051 -1.477810 4 8 0 -0.785010 0.298137 -1.230225 5 7 0 -2.192996 2.003645 0.779016 6 7 0 1.566535 -1.041452 0.239807 7 7 0 -1.985889 2.739945 -0.332041 8 7 0 -3.815962 3.469107 0.763767 9 7 0 8.688788 0.796556 -1.724862 10 6 0 -1.505402 -0.183541 -0.122287 11 6 0 -0.868992 -1.543424 0.285290 12 6 0 -1.379021 0.831678 1.039058 13 6 0 -2.976901 -0.398787 -0.489385 14 6 0 -0.780936 -2.493030 -0.912053 15 6 0 0.495682 -1.356652 0.897393 16 6 0 -3.934028 -0.757221 0.457709 17 6 0 -3.423580 -0.245653 -1.802503 18 6 0 2.664849 -0.936492 1.069395 19 6 0 -5.270648 -0.959335 0.161960 20 6 0 -4.756598 -0.439915 -2.153062 21 6 0 -3.293492 2.441131 1.410259 22 6 0 2.410088 -1.179583 2.391559 23 6 0 -5.655595 -0.793385 -1.159923 24 6 0 3.969126 -0.574428 0.483275 25 6 0 -2.982729 3.607686 -0.296100 26 6 0 5.153938 -0.668092 1.225148 27 6 0 4.027198 -0.127035 -0.842694 28 6 0 6.370087 -0.314355 0.662818 29 6 0 5.239216 0.227680 -1.415826 30 6 0 6.414223 0.135990 -0.662042 31 6 0 7.674205 0.501935 -1.251092 32 1 0 -1.523716 -1.975473 1.049594 33 1 0 -0.333129 1.138601 1.117544 34 1 0 -1.706399 0.406860 1.987941 35 1 0 -0.117196 -2.072659 -1.668200 36 1 0 -1.769021 -2.648659 -1.351123 37 1 0 -0.384573 -3.459310 -0.593065 38 1 0 -1.019296 1.235611 -1.346957 39 1 0 -2.698135 0.024350 -2.560900 40 1 0 -5.980148 -1.232974 0.932566 41 1 0 -5.100870 -0.322019 -3.173288 42 1 0 -3.660554 1.989036 2.321203 43 1 0 3.088548 -1.148481 3.231067 44 1 0 -3.105075 4.364405 -1.057481 45 1 0 5.132293 -1.031845 2.246746 46 1 0 3.108899 -0.059873 -1.414104 47 1 0 7.285566 -0.389914 1.238604 48 1 0 5.282086 0.576251 -2.441589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536139 4.239744 6.294796 0.000000 5 N 4.972924 3.358166 6.047879 2.988015 0.000000 6 N 2.561388 5.337245 8.681419 3.079815 4.868002 7 N 5.886503 4.483295 6.304534 2.865532 1.348881 8 N 7.040615 4.496598 5.884318 4.818477 2.186739 9 N 9.346851 12.837544 15.734772 9.499786 11.231193 10 C 3.803249 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119658 6.349565 2.386459 3.818174 12 C 3.568435 2.873870 6.370755 2.405652 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827549 14 C 3.954437 4.152843 6.369618 2.809246 5.007366 15 C 1.745486 4.159757 7.817686 2.984168 4.305183 16 C 5.219134 1.352134 3.584909 3.725482 3.279758 17 C 6.216639 3.612307 3.610541 2.754135 3.638395 18 C 2.535674 6.253786 9.939947 4.325978 5.685717 19 C 6.529116 2.337405 2.342309 4.862135 4.316474 20 C 7.368809 4.107621 2.351941 4.143653 4.597839 21 C 5.815125 3.378831 5.778010 4.225762 1.341996 22 C 1.715946 6.003193 10.123845 5.050706 5.824227 23 C 7.474329 3.588939 1.339634 4.991889 4.855147 24 C 3.982022 7.633968 11.094543 5.128281 6.686230 25 C 7.007659 4.991193 6.177023 4.081136 2.086264 26 C 4.701166 8.725080 12.399307 6.498735 7.830367 27 C 4.971839 8.047467 11.021930 4.846473 6.772042 28 C 6.076208 9.999031 13.500727 7.426585 8.872036 29 C 6.289647 9.411743 12.242460 6.027496 7.950418 30 C 6.757451 10.306462 13.428889 7.223440 8.924629 31 C 8.191464 11.705106 14.694263 8.461696 10.185192 32 H 2.791068 2.394227 6.061525 3.303417 4.044073 33 H 3.269980 3.867567 7.411384 2.534285 2.078944 34 H 3.209276 2.280921 6.431642 3.349234 2.061067 35 H 4.397437 4.980275 6.914916 2.501693 5.187877 36 H 4.821219 3.973557 5.437011 3.109100 5.134315 37 H 3.894872 4.690123 7.066013 3.832066 5.915816 38 H 5.159942 4.537409 6.326982 0.973331 2.547001 39 H 6.416319 4.488973 4.495267 2.346422 3.915075 40 H 6.945645 2.580626 2.607604 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430024 42 H 5.669813 2.958622 5.834443 4.872426 2.128915 43 H 2.452486 6.809003 11.083063 6.082786 6.621417 44 H 7.964785 5.990650 6.595618 4.684771 3.126947 45 H 4.427669 8.699789 12.636816 6.990899 8.064012 46 H 4.900801 7.421524 10.094475 3.914653 6.097374 47 H 6.778661 10.862143 14.497753 8.467747 9.786904 48 H 7.115443 9.888880 12.361827 6.193094 8.263571 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613454 10.939170 13.027071 0.000000 10 C 3.209973 2.970124 4.411985 10.365826 0.000000 11 C 2.487135 4.469431 5.834298 10.043275 1.555769 12 C 3.581022 2.426867 3.601457 10.440367 1.547696 13 C 4.646241 3.295225 4.151508 11.791673 1.531797 14 C 2.990732 5.401144 6.896871 10.057718 2.546040 15 C 1.295568 4.944877 6.472718 8.867892 2.533826 16 C 5.512211 4.080333 4.239039 12.904004 2.561977 17 C 5.450282 3.625329 4.532014 12.157371 2.550763 18 C 1.380407 6.091763 7.842424 6.862883 4.402049 19 C 6.838120 4.971755 4.699934 14.195390 3.854832 20 C 6.787466 4.593959 4.967207 13.508909 3.841881 21 C 6.092471 2.198801 1.321991 12.494344 3.526310 22 C 2.315318 6.488861 7.938748 7.763512 4.758422 23 C 7.360703 5.161061 5.025303 14.443282 4.321192 24 C 2.459640 6.863820 8.777041 5.388012 5.521771 25 C 6.526675 1.322102 1.355286 12.090001 4.072604 26 C 3.738950 8.063293 9.888801 4.831450 6.811547 27 C 2.839512 6.681135 8.776566 4.833390 5.579592 28 C 4.876650 8.952141 10.866479 3.508776 7.915607 29 C 4.223789 7.725814 9.861730 3.509797 6.879841 30 C 5.069495 8.800646 10.853538 2.596069 7.944426 31 C 6.473674 9.958452 12.036931 1.157859 9.274118 32 H 3.328333 4.935351 5.914350 10.939698 2.141182 33 H 3.021884 2.719783 4.205537 9.465266 2.158579 34 H 3.983174 3.302077 3.914870 11.045210 2.200462 35 H 2.745693 5.332776 7.092707 9.261801 2.808154 36 H 4.029902 5.488408 6.788946 11.017031 2.767010 37 H 3.216603 6.408051 7.849738 10.085595 3.494074 38 H 3.793331 2.056060 4.155118 9.725352 1.936520 39 H 5.212227 3.584629 4.916228 11.443656 2.722621 40 H 7.580833 5.773857 5.178973 15.045218 4.715652 41 H 7.524700 5.210702 5.614626 13.910565 4.717539 42 H 6.390503 3.226154 2.154151 13.049862 3.916045 43 H 3.357918 7.318847 8.664984 7.727035 5.768923 44 H 7.261556 2.101835 2.150317 12.339779 4.910942 45 H 4.091763 8.458432 10.125663 5.636078 7.098657 46 H 2.465321 5.913266 8.071587 5.653778 4.793314 47 H 5.842038 9.910743 11.762714 3.486957 8.898075 48 H 4.859235 7.871165 10.070621 3.488245 7.212936 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393397 3.851139 4.491656 17 C 3.545279 3.662694 1.395439 3.581504 4.887164 18 C 3.670316 4.413641 5.877777 4.268767 2.216168 19 C 4.441953 4.372846 2.449437 4.864488 5.826601 20 C 4.719827 4.818154 2.436562 4.643412 6.142648 21 C 4.797961 2.528503 3.431328 6.004333 5.389251 22 C 3.914220 4.497975 6.158663 4.777199 2.434920 23 C 5.055963 5.075966 2.789396 5.168417 6.510609 24 C 4.938172 5.557761 7.015997 5.309525 3.584436 25 C 5.598199 3.472858 4.011137 6.515061 6.178059 26 C 6.158346 6.705482 8.314006 6.566639 4.720263 27 C 5.220267 5.804078 7.018267 5.359187 4.124496 28 C 7.352374 7.842424 9.418114 7.639631 5.970765 29 C 6.583374 7.084654 8.291883 6.625577 5.510191 30 C 7.534129 8.007021 9.407923 7.664500 6.299917 31 C 8.917970 9.344219 10.716229 8.976311 7.720203 32 H 1.095212 2.810897 2.639345 2.160473 2.117563 33 H 2.858856 1.092818 3.454753 4.184320 2.638500 34 H 2.721007 1.089966 2.898343 4.204261 3.024637 35 H 2.159029 4.166128 3.517010 1.090422 2.733231 36 H 2.170125 4.240025 2.695086 1.092390 3.442962 37 H 2.162588 4.697375 4.012196 1.092042 2.723506 38 H 3.226431 2.446555 2.690522 3.761478 3.748612 39 H 3.728870 3.918103 2.132587 3.568130 4.905856 40 H 5.161323 5.044254 3.425975 5.658813 6.477106 41 H 5.600213 5.738208 3.423518 5.337444 6.997307 42 H 4.941259 2.861602 3.750799 6.231778 5.522242 43 H 4.949314 5.355849 7.154962 5.826333 3.494614 44 H 6.457983 4.455883 4.798662 7.242043 7.036865 45 H 6.334386 6.879567 8.581737 6.861439 4.839878 46 H 4.573017 5.191752 6.164976 4.615530 3.722037 47 H 8.290731 8.752553 10.406933 8.609116 6.866843 48 H 7.054407 7.520006 8.542404 6.965644 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767127 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398101 4.190176 6.857576 4.126810 4.810235 22 C 6.645749 7.245278 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744997 1.475048 9.253368 9.116284 25 C 4.530519 4.160747 7.376263 5.128554 4.793536 26 C 9.120747 9.105983 2.508358 10.482709 10.472969 27 C 8.091310 7.513281 2.483405 9.388929 8.886508 28 C 10.315667 10.099427 3.779041 11.669343 11.478156 29 C 9.414274 8.684330 3.762842 10.693720 10.045173 30 C 10.446912 9.911038 4.266838 11.764988 11.284594 31 C 11.800702 11.136596 5.705031 13.103482 12.499020 32 H 2.764791 3.838778 4.315547 3.982453 4.802756 33 H 4.122620 4.471434 3.646396 5.449180 5.723256 34 H 2.942623 4.212119 4.664346 4.231379 5.212355 35 H 4.562683 3.779968 4.065104 5.580954 4.942165 36 H 3.396567 2.952244 5.333819 4.171885 3.800957 37 H 4.583017 4.585400 4.292709 5.540187 5.537594 38 H 3.965333 2.860463 4.912200 5.016833 4.174281 39 H 3.354144 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330064 4.696269 7.080710 3.993448 5.207702 43 H 7.560502 8.280081 2.212981 8.906815 9.541343 44 H 5.404998 4.680720 8.118813 5.875282 5.197049 45 H 9.245229 9.498288 2.735604 10.610032 10.839689 46 H 7.320710 6.546651 2.670844 8.573787 7.909269 47 H 11.252734 11.133506 4.656008 12.615146 12.510780 48 H 9.752991 8.767700 4.633069 10.977098 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918239 2.537392 9.766437 0.000000 25 C 2.090236 7.695708 5.221094 8.150202 0.000000 26 C 9.003366 3.025037 11.070242 1.401045 9.316750 27 C 8.078600 3.766071 9.710877 1.400617 7.961532 28 C 10.076514 4.406672 12.172464 2.421670 10.187104 29 C 9.257063 4.947780 10.945545 2.421381 8.959833 30 C 10.190576 5.204643 12.115781 2.791943 10.024435 31 C 11.451360 6.618711 13.392899 4.230153 11.141273 32 H 4.771643 4.231918 4.832362 5.696925 5.925476 33 H 3.247463 3.810817 6.103120 4.673988 3.887821 34 H 2.644019 4.430031 5.190933 5.953027 4.134144 35 H 6.319815 4.864811 5.706904 4.855056 6.508475 36 H 5.987922 5.799208 4.310923 6.371325 6.459722 37 H 6.876796 4.681374 5.933984 5.332518 7.535319 38 H 3.771935 5.618748 5.064295 5.613407 3.253631 39 H 4.686724 7.215971 3.373129 7.353768 4.248600 40 H 4.576610 8.516312 2.162656 9.981162 5.824614 41 H 5.648940 9.387089 2.140922 9.782586 5.311055 42 H 1.081176 6.848196 4.882652 8.255988 3.151150 43 H 7.545270 1.079838 9.791166 2.941991 8.480710 44 H 3.134362 8.546853 5.754862 8.764150 1.080414 45 H 9.151783 2.730055 11.315511 2.161485 9.687358 46 H 7.431195 4.028046 8.798807 2.145881 7.197837 47 H 10.952660 5.071802 13.167740 3.406368 11.125377 48 H 9.584104 5.889876 11.097362 3.406282 9.060899 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438210 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777856 4.945384 6.873934 6.188600 7.049746 34 H 6.985814 6.416515 8.216187 7.736879 8.546361 35 H 6.174878 4.652194 7.114078 5.834929 6.967777 36 H 7.647691 6.341391 8.703448 7.575810 8.671482 37 H 6.463118 5.534446 7.556018 6.774794 7.691201 38 H 6.953317 5.251493 7.813102 6.339529 7.545560 39 H 8.744637 6.943000 9.630146 8.022099 9.308770 40 H 11.152245 10.223582 12.387289 11.555197 12.571288 41 H 11.163650 9.422914 12.095396 10.502772 11.794639 42 H 9.271296 8.578434 10.424472 9.811914 10.669333 43 H 2.918958 4.303480 4.249725 5.302150 5.278852 44 H 9.937189 8.431399 10.706490 9.320305 10.423671 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374556 3.334602 0.000000 34 H 9.924520 2.566979 1.782948 0.000000 35 H 8.216352 3.061723 4.256664 4.694779 0.000000 36 H 9.955440 2.505353 4.743358 4.526529 1.777876 37 H 9.003797 2.489527 4.906079 4.832814 1.774882 38 H 8.724931 4.038435 2.560079 3.504352 3.444071 39 H 10.465616 4.291178 4.512843 4.671381 3.443197 40 H 13.936270 4.519379 6.127594 4.697638 6.468637 41 H 12.945126 5.776043 6.578450 6.220288 5.492453 42 H 11.977042 4.679786 3.639202 2.536349 6.705825 43 H 6.621319 5.168726 4.626619 5.191914 5.927370 44 H 11.452033 6.865458 4.777053 5.185851 7.122934 45 H 4.587883 6.828328 5.988053 6.993180 6.630779 46 H 4.602632 5.585736 4.437695 5.914291 3.810979 47 H 2.673017 8.952831 7.771456 9.058244 8.129085 48 H 2.673021 8.063411 6.671905 8.275769 6.063588 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797240 0.000000 39 H 3.077627 4.621778 2.399856 0.000000 40 H 4.995296 6.212454 5.991677 4.955479 0.000000 41 H 4.453623 6.224437 4.735076 2.503623 4.296628 42 H 6.210643 6.993532 4.582499 5.349875 4.205970 43 H 6.844193 5.659194 6.596710 8.270919 9.355827 44 H 7.145231 8.296224 3.771422 4.611067 6.599771 45 H 7.949018 6.662801 7.476503 9.249033 11.191688 46 H 5.522671 4.943139 4.327213 5.919787 9.460116 47 H 9.684739 8.462106 8.848626 10.690282 13.295999 48 H 7.829896 7.198181 6.429649 8.000172 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429064 7.498150 0.000000 44 H 5.515650 4.167306 9.335124 0.000000 45 H 11.601649 9.297603 2.271428 10.387091 0.000000 46 H 8.400224 7.998502 4.771068 7.636418 4.294261 47 H 13.148886 11.253843 4.707472 11.655084 2.462724 48 H 10.447394 10.229905 6.321814 9.306468 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893484 0.0618527 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463755436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3470 3308. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003506 -0.000001932 2 9 0.000000392 -0.000002396 -0.000000446 3 9 -0.000000041 0.000001236 -0.000000274 4 8 -0.000000290 0.000001671 0.000000669 5 7 -0.000000310 -0.000001321 0.000002625 6 7 0.000000116 -0.000000335 -0.000001059 7 7 -0.000000042 0.000000258 0.000003666 8 7 -0.000000183 -0.000001643 0.000004677 9 7 -0.000000401 0.000002730 0.000000161 10 6 -0.000000141 0.000000095 -0.000000207 11 6 0.000000190 -0.000000284 -0.000001696 12 6 -0.000000038 -0.000001362 0.000001103 13 6 -0.000000090 0.000000350 0.000000086 14 6 0.000000066 0.000000995 -0.000002818 15 6 0.000000008 -0.000000851 -0.000001601 16 6 0.000000278 -0.000000818 -0.000000733 17 6 -0.000000126 0.000001861 0.000000358 18 6 0.000000517 -0.000001184 -0.000001129 19 6 0.000000095 -0.000000620 -0.000000396 20 6 -0.000000064 0.000002210 0.000000093 21 6 0.000000024 -0.000001571 0.000003651 22 6 0.000000312 -0.000002418 -0.000001827 23 6 -0.000000291 0.000000952 -0.000000277 24 6 0.000000072 -0.000000437 -0.000001068 25 6 -0.000000188 0.000000091 0.000004948 26 6 0.000000032 -0.000001022 -0.000001455 27 6 -0.000000017 0.000001284 -0.000000393 28 6 -0.000000024 -0.000000399 -0.000000866 29 6 -0.000000394 0.000002039 -0.000000185 30 6 -0.000000194 0.000001308 -0.000000449 31 6 0.000000221 0.000002136 -0.000000301 32 1 0.000000209 -0.000001450 -0.000002028 33 1 0.000000047 -0.000001361 0.000001505 34 1 0.000000138 -0.000002557 0.000000849 35 1 -0.000000053 0.000001992 -0.000002340 36 1 0.000000028 0.000001445 -0.000002924 37 1 0.000000202 0.000000627 -0.000004041 38 1 -0.000000195 0.000001458 0.000001752 39 1 -0.000000362 0.000002872 0.000000472 40 1 0.000000163 -0.000001613 -0.000000722 41 1 -0.000000366 0.000003432 0.000000294 42 1 0.000000084 -0.000003157 0.000002952 43 1 0.000000441 -0.000003701 -0.000001614 44 1 -0.000000463 0.000000978 0.000005762 45 1 0.000000334 -0.000002347 -0.000001572 46 1 -0.000000144 0.000001923 -0.000000299 47 1 0.000000195 -0.000000943 -0.000001157 48 1 -0.000000271 0.000003358 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005762 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000083 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= -4.05D-11 DEPred=-3.56D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.72627521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095629D-03 Quartic linear search produced a step of -0.18582. Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 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2.11043 -0.00000 -0.00000 0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 -0.00000 0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 -0.00000 0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00639 -0.00000 -0.00000 -0.00000 -0.00001 -0.00640 D4 3.12610 -0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 -0.00000 -0.00000 -0.00000 0.01459 D10 -1.02100 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0.00000 -0.00000 0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 -0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 -0.00000 -0.00000 -0.00000 -0.00000 1.23167 D32 -3.00159 -0.00000 -0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 -0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 -0.00000 -0.00000 -0.00000 -0.83434 D35 1.21558 -0.00000 -0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 0.00000 -0.00000 -0.00000 -0.00000 1.17444 D37 -2.95760 0.00000 0.00000 -0.00000 0.00000 -2.95760 D38 -0.90768 0.00000 -0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 -0.00000 -0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 -0.00000 -0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 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0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 0.00000 -0.00000 0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95428 -0.00000 -0.00001 0.00000 -0.00001 -2.95429 D90 0.18749 -0.00000 -0.00001 0.00001 -0.00001 0.18748 D91 0.19619 -0.00000 -0.00001 0.00001 -0.00001 0.19618 D92 -2.94523 -0.00000 -0.00001 0.00001 -0.00001 -2.94523 D93 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02234 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 0.00000 -0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.189158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560115 2.612009 2 9 0 -3.552213 -0.911042 1.745660 3 9 0 -6.943070 -0.983051 -1.477813 4 8 0 -0.785009 0.298140 -1.230224 5 7 0 -2.192994 2.003644 0.779019 6 7 0 1.566535 -1.041456 0.239808 7 7 0 -1.985883 2.739946 -0.332035 8 7 0 -3.815958 3.469107 0.763770 9 7 0 8.688783 0.796561 -1.724865 10 6 0 -1.505402 -0.183541 -0.122287 11 6 0 -0.868993 -1.543425 0.285288 12 6 0 -1.379021 0.831676 1.039059 13 6 0 -2.976900 -0.398786 -0.489386 14 6 0 -0.780938 -2.493031 -0.912055 15 6 0 0.495681 -1.356655 0.897393 16 6 0 -3.934028 -0.757219 0.457707 17 6 0 -3.423578 -0.245652 -1.802504 18 6 0 2.664848 -0.936495 1.069395 19 6 0 -5.270648 -0.959333 0.161958 20 6 0 -4.756597 -0.439915 -2.153064 21 6 0 -3.293489 2.441130 1.410262 22 6 0 2.410086 -1.179583 2.391559 23 6 0 -5.655594 -0.793384 -1.159925 24 6 0 3.969125 -0.574429 0.483275 25 6 0 -2.982723 3.607686 -0.296095 26 6 0 5.153935 -0.668081 1.225151 27 6 0 4.027197 -0.127047 -0.842697 28 6 0 6.370083 -0.314343 0.662820 29 6 0 5.239213 0.227670 -1.415830 30 6 0 6.414220 0.135992 -0.662044 31 6 0 7.674202 0.501938 -1.251094 32 1 0 -1.523718 -1.975473 1.049592 33 1 0 -0.333128 1.138598 1.117547 34 1 0 -1.706399 0.406857 1.987942 35 1 0 -0.117198 -2.072660 -1.668201 36 1 0 -1.769024 -2.648660 -1.351125 37 1 0 -0.384576 -3.459311 -0.593067 38 1 0 -1.019292 1.235615 -1.346953 39 1 0 -2.698133 0.024351 -2.560900 40 1 0 -5.980148 -1.232973 0.932564 41 1 0 -5.100868 -0.322018 -3.173290 42 1 0 -3.660553 1.989035 2.321204 43 1 0 3.088546 -1.148481 3.231068 44 1 0 -3.105067 4.364407 -1.057476 45 1 0 5.132291 -1.031825 2.246753 46 1 0 3.108898 -0.059893 -1.414109 47 1 0 7.285562 -0.389892 1.238609 48 1 0 5.282084 0.576232 -2.441596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972925 3.358164 6.047881 2.988013 0.000000 6 N 2.561388 5.337244 8.681418 3.079817 4.868002 7 N 5.886503 4.483294 6.304540 2.865530 1.348880 8 N 7.040617 4.496595 5.884321 4.818474 2.186739 9 N 9.346852 12.837540 15.734767 9.499781 11.231187 10 C 3.803251 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568437 2.873867 6.370756 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827549 14 C 3.954437 4.152842 6.369615 2.809249 5.007366 15 C 1.745487 4.159756 7.817685 2.984169 4.305182 16 C 5.219135 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253785 9.939946 4.325978 5.685715 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815127 3.378829 5.778013 4.225760 1.341996 22 C 1.715946 6.003192 10.123843 5.050704 5.824222 23 C 7.474329 3.588939 1.339634 4.991890 4.855150 24 C 3.982023 7.633966 11.094541 5.128279 6.686227 25 C 7.007660 4.991191 6.177028 4.081132 2.086264 26 C 4.701166 8.725077 12.399305 6.498732 7.830359 27 C 4.971839 8.047465 11.021927 4.846472 6.772044 28 C 6.076209 9.999028 13.500724 7.426581 8.872027 29 C 6.289648 9.411740 12.242456 6.027493 7.950418 30 C 6.757452 10.306459 13.428885 7.223436 8.924624 31 C 8.191465 11.705103 14.694259 8.461692 10.185187 32 H 2.791069 2.394225 6.061523 3.303418 4.044072 33 H 3.269981 3.867564 7.411384 2.534284 2.078943 34 H 3.209278 2.280917 6.431642 3.349234 2.061067 35 H 4.397437 4.980274 6.914913 2.501697 5.187877 36 H 4.821219 3.973557 5.437008 3.109104 5.134315 37 H 3.894870 4.690122 7.066010 3.832069 5.915816 38 H 5.159943 4.537408 6.326986 0.973331 2.546999 39 H 6.416320 4.488972 4.495267 2.346423 3.915077 40 H 6.945645 2.580627 2.607604 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773546 5.430027 42 H 5.669816 2.958620 5.834445 4.872425 2.128915 43 H 2.452486 6.809001 11.083061 6.082784 6.621412 44 H 7.964785 5.990648 6.595624 4.684767 3.126946 45 H 4.427669 8.699786 12.636816 6.990895 8.064000 46 H 4.900801 7.421522 10.094471 3.914654 6.097381 47 H 6.778662 10.862139 14.497750 8.467742 9.786892 48 H 7.115443 9.888877 12.361822 6.193092 8.263574 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042084 2.254249 0.000000 9 N 7.613453 10.939160 13.027062 0.000000 10 C 3.209973 2.970123 4.411983 10.365822 0.000000 11 C 2.487135 4.469430 5.834297 10.043274 1.555770 12 C 3.581023 2.426866 3.601457 10.440363 1.547696 13 C 4.646241 3.295226 4.151507 11.791668 1.531796 14 C 2.990733 5.401144 6.896870 10.057718 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512210 4.080334 4.239038 12.904000 2.561977 17 C 5.450282 3.625333 4.532015 12.157366 2.550762 18 C 1.380407 6.091759 7.842421 6.862884 4.402049 19 C 6.838119 4.971758 4.699934 14.195386 3.854831 20 C 6.787465 4.593965 4.967209 13.508903 3.841881 21 C 6.092472 2.198801 1.321991 12.494338 3.526310 22 C 2.315317 6.488854 7.938743 7.763513 4.758421 23 C 7.360703 5.161066 5.025305 14.443277 4.321192 24 C 2.459640 6.863813 8.777036 5.388012 5.521770 25 C 6.526674 1.322102 1.355286 12.089990 4.072602 26 C 3.738950 8.063280 9.888791 4.831451 6.811545 27 C 2.839510 6.681134 8.776567 4.833390 5.579590 28 C 4.876649 8.952128 10.866468 3.508777 7.915603 29 C 4.223788 7.725811 9.861729 3.509797 6.879839 30 C 5.069494 8.800637 10.853531 2.596070 7.944423 31 C 6.473674 9.958443 12.036924 1.157859 9.274115 32 H 3.328333 4.935349 5.914348 10.939697 2.141182 33 H 3.021884 2.719780 4.205536 9.465262 2.158579 34 H 3.983175 3.302077 3.914870 11.045208 2.200462 35 H 2.745694 5.332776 7.092706 9.261801 2.808155 36 H 4.029903 5.488410 6.788946 11.017030 2.767011 37 H 3.216603 6.408051 7.849737 10.085597 3.494075 38 H 3.793331 2.056057 4.155115 9.725344 1.936520 39 H 5.212227 3.584633 4.916229 11.443650 2.722620 40 H 7.580832 5.773859 5.178973 15.045215 4.715652 41 H 7.524699 5.210709 5.614630 13.910559 4.717539 42 H 6.390504 3.226154 2.154151 13.049858 3.916045 43 H 3.357917 7.318839 8.664978 7.727038 5.768922 44 H 7.261554 2.101835 2.150317 12.339767 4.910940 45 H 4.091764 8.458416 10.125649 5.636078 7.098655 46 H 2.465318 5.913271 8.071594 5.653778 4.793314 47 H 5.842038 9.910727 11.762699 3.486958 8.898071 48 H 4.859233 7.871166 10.070624 3.488244 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491655 17 C 3.545278 3.662695 1.395439 3.581502 4.887163 18 C 3.670317 4.413640 5.877776 4.268769 2.216169 19 C 4.441952 4.372846 2.449436 4.864486 5.826600 20 C 4.719826 4.818154 2.436562 4.643409 6.142647 21 C 4.797961 2.528503 3.431329 6.004333 5.389251 22 C 3.914220 4.497972 6.158662 4.777201 2.434920 23 C 5.055962 5.075967 2.789396 5.168415 6.510608 24 C 4.938172 5.557759 7.015995 5.309526 3.584436 25 C 5.598197 3.472857 4.011136 6.515060 6.178058 26 C 6.158347 6.705476 8.314003 6.566644 4.720264 27 C 5.220264 5.804080 7.018265 5.359184 4.124494 28 C 7.352374 7.842418 9.418111 7.639634 5.970766 29 C 6.583371 7.084654 8.291880 6.625574 5.510189 30 C 7.534128 8.007018 9.407919 7.664501 6.299916 31 C 8.917969 9.344216 10.716225 8.976312 7.720203 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024637 35 H 2.159029 4.166128 3.517010 1.090422 2.733232 36 H 2.170126 4.240025 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446553 2.690523 3.761481 3.748612 39 H 3.728869 3.918104 2.132587 3.568129 4.905855 40 H 5.161322 5.044253 3.425975 5.658811 6.477105 41 H 5.600211 5.738210 3.423518 5.337441 6.997306 42 H 4.941258 2.861602 3.750798 6.231778 5.522243 43 H 4.949315 5.355845 7.154961 5.826335 3.494614 44 H 6.457981 4.455882 4.798662 7.242042 7.036863 45 H 6.334389 6.879559 8.581735 6.861447 4.839880 46 H 4.573012 5.191757 6.164974 4.615522 3.722034 47 H 8.290732 8.752545 10.406930 8.609121 6.866844 48 H 7.054403 7.520009 8.542401 6.965638 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190178 6.857574 4.126811 4.810238 22 C 6.645748 7.245277 1.368252 8.000831 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905307 7.744995 1.475048 9.253366 9.116282 25 C 4.530519 4.160750 7.376259 5.128556 4.793541 26 C 9.120745 9.105981 2.508358 10.482706 10.472967 27 C 8.091308 7.513278 2.483405 9.388926 8.886505 28 C 10.315664 10.099423 3.779040 11.669340 11.478152 29 C 9.414271 8.684326 3.762842 10.693716 10.045168 30 C 10.446909 9.911034 4.266838 11.764984 11.284590 31 C 11.800698 11.136592 5.705032 13.103479 12.499016 32 H 2.764790 3.838777 4.315548 3.982451 4.802754 33 H 4.122619 4.471434 3.646394 5.449180 5.723257 34 H 2.942621 4.212120 4.664346 4.231378 5.212356 35 H 4.562681 3.779966 4.065106 5.580952 4.942162 36 H 3.396566 2.952243 5.333821 4.171883 3.800954 37 H 4.583016 4.585399 4.292711 5.540185 5.537591 38 H 3.965333 2.860467 4.912197 5.016835 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330063 4.696270 7.080710 3.993447 5.207704 43 H 7.560500 8.280079 2.212981 8.906814 9.541342 44 H 5.404998 4.680722 8.118809 5.875284 5.197053 45 H 9.245227 9.498287 2.735605 10.610031 10.839688 46 H 7.320708 6.546649 2.670843 8.573784 7.909265 47 H 11.252730 11.133502 4.656008 12.615143 12.510777 48 H 9.752988 8.767696 4.633069 10.977094 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758938 8.821417 0.000000 24 C 7.918237 2.537393 9.766436 0.000000 25 C 2.090236 7.695702 5.221098 8.150196 0.000000 26 C 9.003358 3.025037 11.070240 1.401045 9.316737 27 C 8.078602 3.766072 9.710874 1.400617 7.961531 28 C 10.076505 4.406672 12.172461 2.421670 10.187091 29 C 9.257063 4.947781 10.945541 2.421381 8.959830 30 C 10.190571 5.204644 12.115777 2.791943 10.024426 31 C 11.451355 6.618712 13.392895 4.230154 11.141263 32 H 4.771642 4.231918 4.832360 5.696926 5.925474 33 H 3.247462 3.810813 6.103120 4.673986 3.887819 34 H 2.644019 4.430028 5.190933 5.953026 4.134143 35 H 6.319815 4.864813 5.706901 4.855057 6.508474 36 H 5.987922 5.799209 4.310920 6.371326 6.459723 37 H 6.876796 4.681377 5.933981 5.332519 7.535318 38 H 3.771933 5.618744 5.064298 5.613403 3.253627 39 H 4.686726 7.215970 3.373129 7.353766 4.248602 40 H 4.576610 8.516311 2.162656 9.981161 5.824615 41 H 5.648943 9.387087 2.140922 9.782584 5.311061 42 H 1.081176 6.848194 4.882653 8.255987 3.151150 43 H 7.545265 1.079838 9.791165 2.941992 8.480703 44 H 3.134362 8.546847 5.754867 8.764143 1.080414 45 H 9.151771 2.730055 11.315510 2.161485 9.687342 46 H 7.431202 4.028046 8.798804 2.145881 7.197843 47 H 10.952647 5.071802 13.167737 3.406368 11.125360 48 H 9.584108 5.889877 11.097357 3.406282 9.060901 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148991 8.075955 7.527907 8.390402 33 H 5.777849 4.945386 6.873926 6.188601 7.049743 34 H 6.985809 6.416517 8.216182 7.736879 8.546359 35 H 6.174882 4.652190 7.114082 5.834925 6.967778 36 H 7.647696 6.341388 8.703452 7.575807 8.671482 37 H 6.463125 5.534441 7.556024 6.774790 7.691202 38 H 6.953309 5.251492 7.813093 6.339526 7.545553 39 H 8.744634 6.942997 9.630142 8.022094 9.308765 40 H 11.152243 10.223579 12.387286 11.555194 12.571285 41 H 11.163648 9.422911 12.095393 10.502767 11.794634 42 H 9.271290 8.578437 10.424465 9.811915 10.669330 43 H 2.918959 4.303482 4.249726 5.302152 5.278854 44 H 9.937175 8.431398 10.706474 9.320302 10.423660 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374553 3.334600 0.000000 34 H 9.924519 2.566977 1.782948 0.000000 35 H 8.216352 3.061723 4.256665 4.694778 0.000000 36 H 9.955440 2.505353 4.743359 4.526529 1.777876 37 H 9.003799 2.489528 4.906079 4.832813 1.774882 38 H 8.724924 4.038435 2.560076 3.504351 3.444075 39 H 10.465611 4.291178 4.512845 4.671382 3.443195 40 H 13.936267 4.519377 6.127593 4.697637 6.468635 41 H 12.945121 5.776041 6.578452 6.220289 5.492450 42 H 11.977038 4.679785 3.639202 2.536350 6.705825 43 H 6.621321 5.168726 4.626614 5.191911 5.927372 44 H 11.452021 6.865455 4.777051 5.185850 7.122933 45 H 4.587883 6.828332 5.988042 6.993173 6.630787 46 H 4.602633 5.585732 4.437703 5.914295 3.810970 47 H 2.673017 8.952833 7.771447 9.058238 8.129091 48 H 2.673021 8.063408 6.671909 8.275771 6.063581 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077627 4.621777 2.399862 0.000000 40 H 4.995294 6.212452 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735081 2.503623 4.296627 42 H 6.210643 6.993531 4.582497 5.349876 4.205969 43 H 6.844195 5.659197 6.596705 8.270918 9.355826 44 H 7.145232 8.296223 3.771418 4.611069 6.599773 45 H 7.949026 6.662813 7.476494 9.249031 11.191687 46 H 5.522663 4.943128 4.327217 5.919784 9.460114 47 H 9.684745 8.462115 8.848616 10.690278 13.295996 48 H 7.829890 7.198174 6.429648 8.000167 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429063 7.498146 0.000000 44 H 5.515657 4.167306 9.335116 0.000000 45 H 11.601648 9.297593 2.271426 10.387074 0.000000 46 H 8.400220 7.998509 4.771069 7.636424 4.294261 47 H 13.148883 11.253833 4.707472 11.655065 2.462724 48 H 10.447389 10.229909 6.321816 9.306469 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465631683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1328. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1673 828. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000002929 -0.000001874 2 9 0.000000220 -0.000002419 -0.000000555 3 9 -0.000000204 0.000001233 -0.000000309 4 8 -0.000000138 0.000001357 0.000000547 5 7 -0.000000045 -0.000001119 0.000002934 6 7 0.000000186 0.000000026 -0.000001370 7 7 -0.000000410 0.000000048 0.000003636 8 7 -0.000000208 -0.000001214 0.000004545 9 7 -0.000000215 0.000002724 0.000000111 10 6 -0.000000108 0.000000005 0.000000067 11 6 0.000000130 -0.000000439 -0.000001716 12 6 0.000000117 -0.000001361 0.000001357 13 6 -0.000000122 0.000000305 -0.000000195 14 6 0.000000065 0.000001030 -0.000002815 15 6 0.000000138 -0.000001268 -0.000001453 16 6 0.000000243 -0.000000841 -0.000000520 17 6 -0.000000029 0.000001869 0.000000444 18 6 0.000000191 -0.000001031 -0.000001297 19 6 0.000000090 -0.000000644 -0.000000326 20 6 -0.000000188 0.000002251 0.000000069 21 6 0.000000120 -0.000002057 0.000003395 22 6 0.000000419 -0.000002946 -0.000001660 23 6 -0.000000016 0.000000949 -0.000000260 24 6 0.000000034 -0.000000290 -0.000001096 25 6 -0.000000380 0.000000379 0.000004997 26 6 0.000000104 -0.000001087 -0.000001280 27 6 -0.000000088 0.000001236 -0.000000406 28 6 0.000000150 -0.000000401 -0.000000956 29 6 -0.000000248 0.000002149 -0.000000215 30 6 -0.000000058 0.000001270 -0.000000428 31 6 -0.000000227 0.000002106 -0.000000147 32 1 0.000000279 -0.000001388 -0.000002119 33 1 0.000000045 -0.000001409 0.000001552 34 1 0.000000213 -0.000002541 0.000000793 35 1 -0.000000035 0.000001995 -0.000002396 36 1 0.000000070 0.000001485 -0.000002886 37 1 0.000000200 0.000000671 -0.000004035 38 1 -0.000000258 0.000001479 0.000001731 39 1 -0.000000336 0.000002883 0.000000450 40 1 0.000000166 -0.000001619 -0.000000698 41 1 -0.000000355 0.000003440 0.000000283 42 1 0.000000095 -0.000003123 0.000002935 43 1 0.000000433 -0.000003756 -0.000001622 44 1 -0.000000453 0.000001007 0.000005750 45 1 0.000000345 -0.000002384 -0.000001717 46 1 -0.000000137 0.000001993 -0.000000293 47 1 0.000000172 -0.000001012 -0.000001187 48 1 -0.000000322 0.000003390 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000071 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= -1.82D-12 DEPred=-1.19D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.11317369D-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= 2.52095626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 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-0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.672800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560102 2.612014 2 9 0 -3.552211 -0.911035 1.745666 3 9 0 -6.943073 -0.983061 -1.477801 4 8 0 -0.785012 0.298129 -1.230230 5 7 0 -2.192993 2.003649 0.779003 6 7 0 1.566535 -1.041450 0.239811 7 7 0 -1.985886 2.739943 -0.332058 8 7 0 -3.815958 3.469112 0.763746 9 7 0 8.688787 0.796563 -1.724857 10 6 0 -1.505403 -0.183543 -0.122288 11 6 0 -0.868993 -1.543424 0.285295 12 6 0 -1.379020 0.831682 1.039051 13 6 0 -2.976902 -0.398791 -0.489384 14 6 0 -0.780936 -2.493035 -0.912044 15 6 0 0.495682 -1.356649 0.897397 16 6 0 -3.934028 -0.757220 0.457713 17 6 0 -3.423582 -0.245664 -1.802501 18 6 0 2.664848 -0.936490 1.069397 19 6 0 -5.270648 -0.959336 0.161968 20 6 0 -4.756601 -0.439928 -2.153058 21 6 0 -3.293489 2.441139 1.410243 22 6 0 2.410089 -1.179580 2.391562 23 6 0 -5.655597 -0.793393 -1.159916 24 6 0 3.969125 -0.574426 0.483277 25 6 0 -2.982724 3.607685 -0.296122 26 6 0 5.153943 -0.668141 1.225133 27 6 0 4.027190 -0.126982 -0.842675 28 6 0 6.370092 -0.314402 0.662804 29 6 0 5.239207 0.227736 -1.415805 30 6 0 6.414222 0.135996 -0.662038 31 6 0 7.674204 0.501942 -1.251087 32 1 0 -1.523716 -1.975470 1.049601 33 1 0 -0.333128 1.138605 1.117535 34 1 0 -1.706398 0.406870 1.987936 35 1 0 -0.117196 -2.072668 -1.668192 36 1 0 -1.769022 -2.648666 -1.351113 37 1 0 -0.384573 -3.459314 -0.593051 38 1 0 -1.019295 1.235603 -1.346966 39 1 0 -2.698139 0.024336 -2.560900 40 1 0 -5.980147 -1.232971 0.932576 41 1 0 -5.100874 -0.322036 -3.173284 42 1 0 -3.660552 1.989050 2.321189 43 1 0 3.088550 -1.148476 3.231068 44 1 0 -3.105069 4.364400 -1.057507 45 1 0 5.132303 -1.031937 2.246717 46 1 0 3.108886 -0.059782 -1.414072 47 1 0 7.285577 -0.390000 1.238577 48 1 0 5.282073 0.576346 -2.441555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.733000 4.679089 0.000000 4 O 4.536142 4.239743 6.294796 0.000000 5 N 4.972928 3.358168 6.047881 2.988014 0.000000 6 N 2.561388 5.337243 8.681418 3.079815 4.867998 7 N 5.886507 4.483297 6.304538 2.865531 1.348881 8 N 7.040620 4.496601 5.884321 4.818476 2.186739 9 N 9.346849 12.837540 15.734775 9.499787 11.231184 10 C 3.803251 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119657 6.349564 2.386459 3.818174 12 C 3.568439 2.873870 6.370756 2.405652 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827550 14 C 3.954436 4.152843 6.369618 2.809244 5.007366 15 C 1.745486 4.159755 7.817686 2.984169 4.305182 16 C 5.219134 1.352134 3.584909 3.725481 3.279760 17 C 6.216640 3.612307 3.610541 2.754135 3.638396 18 C 2.535674 6.253784 9.939947 4.325980 5.685717 19 C 6.529115 2.337405 2.342309 4.862135 4.316477 20 C 7.368810 4.107621 2.351941 4.143653 4.597840 21 C 5.815130 3.378834 5.778011 4.225760 1.341996 22 C 1.715946 6.003192 10.123845 5.050709 5.824230 23 C 7.474328 3.588939 1.339635 4.991890 4.855149 24 C 3.982022 7.633965 11.094543 5.128282 6.686227 25 C 7.007664 4.991197 6.177029 4.081135 2.086265 26 C 4.701166 8.725082 12.399308 6.498744 7.830387 27 C 4.971837 8.047457 11.021930 4.846463 6.772009 28 C 6.076208 9.999032 13.500728 7.426593 8.872051 29 C 6.289645 9.411734 12.242460 6.027488 7.950387 30 C 6.757450 10.306459 13.428890 7.223441 8.924622 31 C 8.191463 11.705102 14.694265 8.461696 10.185184 32 H 2.791068 2.394226 6.061523 3.303416 4.044075 33 H 3.269985 3.867566 7.411384 2.534285 2.078944 34 H 3.209280 2.280920 6.431642 3.349234 2.061067 35 H 4.397436 4.980276 6.914918 2.501692 5.187876 36 H 4.821218 3.973559 5.437012 3.109098 5.134315 37 H 3.894869 4.690123 7.066012 3.832065 5.915816 38 H 5.159945 4.537410 6.326985 0.973331 2.547000 39 H 6.416320 4.488973 4.495267 2.346423 3.915075 40 H 6.945643 2.580626 2.607604 5.831931 4.984158 41 H 8.321791 5.190506 2.589462 4.773545 5.430024 42 H 5.669819 2.958624 5.834442 4.872425 2.128915 43 H 2.452487 6.809002 11.083063 6.082790 6.621421 44 H 7.964790 5.990654 6.595625 4.684770 3.126947 45 H 4.427669 8.699795 12.636816 6.990912 8.064052 46 H 4.900799 7.421509 10.094473 3.914631 6.097315 47 H 6.778661 10.862148 14.497756 8.467758 9.786933 48 H 7.115441 9.888867 12.361827 6.193079 8.263522 6 7 8 9 10 6 N 0.000000 7 N 5.219737 0.000000 8 N 7.042081 2.254249 0.000000 9 N 7.613454 10.939161 13.027060 0.000000 10 C 3.209972 2.970124 4.411985 10.365825 0.000000 11 C 2.487135 4.469431 5.834299 10.043276 1.555769 12 C 3.581019 2.426867 3.601457 10.440361 1.547696 13 C 4.646240 3.295226 4.151509 11.791673 1.531797 14 C 2.990734 5.401143 6.896871 10.057722 2.546040 15 C 1.295568 4.944877 6.472717 8.867892 2.533826 16 C 5.512209 4.080336 4.239042 12.904003 2.561977 17 C 5.450282 3.625331 4.532013 12.157374 2.550762 18 C 1.380407 6.091762 7.842423 6.862883 4.402049 19 C 6.838119 4.971759 4.699937 14.195390 3.854831 20 C 6.787466 4.593962 4.967207 13.508912 3.841881 21 C 6.092468 2.198800 1.321991 12.494335 3.526310 22 C 2.315318 6.488864 7.938752 7.763510 4.758425 23 C 7.360703 5.161065 5.025306 14.443284 4.321192 24 C 2.459640 6.863816 8.777037 5.388012 5.521771 25 C 6.526671 1.322102 1.355286 12.089990 4.072605 26 C 3.738946 8.063314 9.888825 4.831451 6.811554 27 C 2.839516 6.681098 8.776528 4.833390 5.579582 28 C 4.876647 8.952158 10.866498 3.508777 7.915612 29 C 4.223792 7.725779 9.861692 3.509797 6.879833 30 C 5.069495 8.800638 10.853529 2.596070 7.944425 31 C 6.473674 9.958443 12.036921 1.157859 9.274118 32 H 3.328334 4.935352 5.914352 10.939698 2.141182 33 H 3.021879 2.719782 4.205537 9.465259 2.158579 34 H 3.983172 3.302077 3.914871 11.045205 2.200462 35 H 2.745694 5.332774 7.092706 9.261805 2.808154 36 H 4.029903 5.488408 6.788946 11.017034 2.767009 37 H 3.216605 6.408050 7.849738 10.085600 3.494074 38 H 3.793328 2.056058 4.155116 9.725349 1.936520 39 H 5.212228 3.584629 4.916226 11.443661 2.722620 40 H 7.580831 5.773861 5.178978 15.045217 4.715652 41 H 7.524700 5.210704 5.614626 13.910570 4.717539 42 H 6.390501 3.226153 2.154151 13.049853 3.916045 43 H 3.357917 7.318850 8.664989 7.727031 5.768925 44 H 7.261551 2.101835 2.150317 12.339767 4.910942 45 H 4.091756 8.458473 10.125710 5.636079 7.098668 46 H 2.465329 5.913198 8.071521 5.653778 4.793296 47 H 5.842034 9.910775 11.762750 3.486957 8.898084 48 H 4.859240 7.871109 10.070561 3.488245 7.212923 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851139 4.491655 17 C 3.545279 3.662694 1.395439 3.581504 4.887164 18 C 3.670316 4.413641 5.877777 4.268767 2.216168 19 C 4.441952 4.372847 2.449437 4.864488 5.826600 20 C 4.719827 4.818153 2.436561 4.643412 6.142648 21 C 4.797962 2.528503 3.431328 6.004333 5.389251 22 C 3.914220 4.497978 6.158665 4.777197 2.434920 23 C 5.055963 5.075966 2.789396 5.168418 6.510608 24 C 4.938172 5.557758 7.015997 5.309526 3.584436 25 C 5.598199 3.472858 4.011139 6.515061 6.178059 26 C 6.158342 6.705498 8.314010 6.566624 4.720260 27 C 5.220271 5.804053 7.018262 5.359207 4.124498 28 C 7.352371 7.842436 9.418118 7.639620 5.970763 29 C 6.583377 7.084631 8.291878 6.625594 5.510192 30 C 7.534129 8.007015 9.407923 7.664503 6.299916 31 C 8.917971 9.344213 10.716229 8.976315 7.720203 32 H 1.095212 2.810899 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721008 1.089966 2.898342 4.204261 3.024637 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170125 4.240025 2.695086 1.092390 3.442962 37 H 2.162588 4.697375 4.012196 1.092042 2.723506 38 H 3.226431 2.446554 2.690523 3.761477 3.748612 39 H 3.728870 3.918103 2.132586 3.568130 4.905857 40 H 5.161322 5.044254 3.425975 5.658814 6.477105 41 H 5.600212 5.738208 3.423517 5.337444 6.997307 42 H 4.941259 2.861602 3.750798 6.231779 5.522243 43 H 4.949315 5.355852 7.154964 5.826332 3.494614 44 H 6.457983 4.455883 4.798665 7.242042 7.036865 45 H 6.334378 6.879597 8.581743 6.861411 4.839872 46 H 4.573025 5.191707 6.164965 4.615568 3.722042 47 H 8.290726 8.752574 10.406940 8.609097 6.866840 48 H 7.054413 7.519971 8.542396 6.965672 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767129 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398103 4.190174 6.857575 4.126812 4.810235 22 C 6.645749 7.245280 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744998 1.475048 9.253367 9.116285 25 C 4.530523 4.160749 7.376263 5.128559 4.793539 26 C 9.120750 9.105987 2.508358 10.482710 10.472972 27 C 8.091303 7.513279 2.483404 9.388925 8.886508 28 C 10.315669 10.099431 3.779040 11.669344 11.478159 29 C 9.414268 8.684329 3.762842 10.693716 10.045173 30 C 10.446911 9.911040 4.266837 11.764987 11.284596 31 C 11.800700 11.136599 5.705031 13.103482 12.499023 32 H 2.764790 3.838776 4.315547 3.982451 4.802755 33 H 4.122620 4.471434 3.646395 5.449180 5.723256 34 H 2.942622 4.212119 4.664346 4.231378 5.212355 35 H 4.562683 3.779970 4.065104 5.580955 4.942167 36 H 3.396568 2.952244 5.333819 4.171886 3.800957 37 H 4.583017 4.585400 4.292708 5.540187 5.537594 38 H 3.965334 2.860465 4.912200 5.016835 4.174284 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330064 4.696267 7.080710 3.993448 5.207700 43 H 7.560502 8.280082 2.212981 8.906815 9.541345 44 H 5.405003 4.680722 8.118812 5.875288 5.197053 45 H 9.245234 9.498292 2.735603 10.610034 10.839691 46 H 7.320699 6.546646 2.670844 8.573779 7.909267 47 H 11.252738 11.133511 4.656007 12.615150 12.510785 48 H 9.752982 8.767697 4.633069 10.977093 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758936 8.821418 0.000000 24 C 7.918236 2.537391 9.766437 0.000000 25 C 2.090236 7.695712 5.221099 8.150198 0.000000 26 C 9.003388 3.025039 11.070244 1.401045 9.316773 27 C 8.078566 3.766067 9.710876 1.400616 7.961492 28 C 10.076531 4.406672 12.172466 2.421670 10.187123 29 C 9.257030 4.947776 10.945544 2.421381 8.959794 30 C 10.190568 5.204641 12.115782 2.791943 10.024426 31 C 11.451352 6.618709 13.392901 4.230153 11.141262 32 H 4.771645 4.231917 4.832360 5.696925 5.925478 33 H 3.247463 3.810822 6.103120 4.673985 3.887820 34 H 2.644019 4.430034 5.190932 5.953024 4.134144 35 H 6.319814 4.864810 5.706905 4.855056 6.508474 36 H 5.987922 5.799206 4.310924 6.371326 6.459723 37 H 6.876796 4.681371 5.933983 5.332518 7.535319 38 H 3.771933 5.618751 5.064297 5.613406 3.253629 39 H 4.686722 7.215974 3.373129 7.353770 4.248600 40 H 4.576613 8.516310 2.162657 9.981160 5.824620 41 H 5.648938 9.387090 2.140922 9.782588 5.311058 42 H 1.081176 6.848200 4.882651 8.255986 3.151150 43 H 7.545274 1.079838 9.791166 2.941989 8.480714 44 H 3.134362 8.546857 5.754868 8.764145 1.080414 45 H 9.151826 2.730060 11.315513 2.161485 9.687403 46 H 7.431135 4.028041 8.798803 2.145881 7.197767 47 H 10.952691 5.071804 13.167744 3.406368 11.125412 48 H 9.584053 5.889872 11.097360 3.406281 9.060837 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806692 6.148998 8.075950 7.527913 8.390403 33 H 5.777876 4.945352 6.873948 6.188571 7.049740 34 H 6.985828 6.416493 8.216197 7.736858 8.546356 35 H 6.174864 4.652216 7.114067 5.834948 6.967780 36 H 7.647677 6.341409 8.703438 7.575827 8.671485 37 H 6.463096 5.534474 7.556001 6.774819 7.691205 38 H 6.953330 5.251472 7.813113 6.339510 7.545557 39 H 8.744642 6.942999 9.630152 8.022099 9.308773 40 H 11.152245 10.223576 12.387289 11.555192 12.571286 41 H 11.163653 9.422916 12.095400 10.502775 11.794642 42 H 9.271317 8.578403 10.424488 9.811884 10.669326 43 H 2.918963 4.303473 4.249726 5.302143 5.278848 44 H 9.937213 8.431358 10.706509 9.320264 10.423660 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374549 3.334603 0.000000 34 H 9.924515 2.566981 1.782948 0.000000 35 H 8.216356 3.061722 4.256662 4.694779 0.000000 36 H 9.955443 2.505353 4.743357 4.526530 1.777876 37 H 9.003802 2.489527 4.906079 4.832815 1.774882 38 H 8.724928 4.038435 2.560078 3.504351 3.444070 39 H 10.465620 4.291178 4.512844 4.671381 3.443198 40 H 13.936269 4.519377 6.127594 4.697637 6.468638 41 H 12.945131 5.776042 6.578451 6.220287 5.492455 42 H 11.977034 4.679788 3.639202 2.536350 6.705825 43 H 6.621315 5.168726 4.626623 5.191917 5.927369 44 H 11.452021 6.865459 4.777052 5.185851 7.122933 45 H 4.587884 6.828318 5.988091 6.993208 6.630752 46 H 4.602632 5.585745 4.437637 5.914252 3.811023 47 H 2.673017 8.952825 7.771483 9.058264 8.129067 48 H 2.673021 8.063417 6.671861 8.275738 6.063619 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797239 0.000000 39 H 3.077627 4.621778 2.399858 0.000000 40 H 4.995298 6.212453 5.991679 4.955479 0.000000 41 H 4.453623 6.224437 4.735079 2.503623 4.296628 42 H 6.210644 6.993533 4.582497 5.349873 4.205971 43 H 6.844192 5.659192 6.596713 8.270922 9.355826 44 H 7.145232 8.296223 3.771421 4.611067 6.599778 45 H 7.948992 6.662759 7.476526 9.249038 11.191689 46 H 5.522705 4.943193 4.327170 5.919782 9.460108 47 H 9.684721 8.462077 8.848645 10.690289 13.296001 48 H 7.829924 7.198222 6.429617 8.000171 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429066 7.498155 0.000000 44 H 5.515654 4.167306 9.335128 0.000000 45 H 11.601650 9.297645 2.271443 10.387139 0.000000 46 H 8.400224 7.998448 4.771059 7.636345 4.294261 47 H 13.148890 11.253873 4.707477 11.655121 2.462726 48 H 10.447397 10.229858 6.321804 9.306401 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893484 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464228558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2295 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 728. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000590 -0.000003622 -0.000001944 2 9 0.000000382 -0.000002377 -0.000000632 3 9 0.000000129 0.000001270 -0.000000246 4 8 -0.000000257 0.000001600 0.000000618 5 7 -0.000000439 -0.000001164 0.000002360 6 7 -0.000000011 -0.000000430 -0.000001125 7 7 0.000000106 0.000000378 0.000003669 8 7 -0.000000269 -0.000001564 0.000004958 9 7 -0.000000416 0.000002738 0.000000169 10 6 0.000000051 0.000000168 -0.000000107 11 6 0.000000185 -0.000000299 -0.000001674 12 6 -0.000000003 -0.000001381 0.000001155 13 6 0.000000139 0.000000373 0.000000315 14 6 0.000000113 0.000000948 -0.000002831 15 6 0.000000158 -0.000000699 -0.000001612 16 6 -0.000000085 -0.000000953 -0.000000279 17 6 -0.000000298 0.000001911 -0.000000037 18 6 0.000000288 -0.000001215 -0.000001210 19 6 0.000000209 -0.000000575 -0.000000503 20 6 -0.000000244 0.000002160 0.000000120 21 6 -0.000000100 -0.000001625 0.000003774 22 6 0.000000240 -0.000002391 -0.000001640 23 6 -0.000000359 0.000000926 -0.000000239 24 6 0.000000261 -0.000000489 -0.000000917 25 6 -0.000000050 -0.000000269 0.000004821 26 6 0.000000206 -0.000000991 -0.000001412 27 6 0.000000016 0.000001319 -0.000000613 28 6 -0.000000119 -0.000000369 -0.000001005 29 6 -0.000000094 0.000002058 -0.000000112 30 6 -0.000000186 0.000001324 -0.000000498 31 6 0.000000011 0.000002066 -0.000000199 32 1 0.000000175 -0.000001433 -0.000002013 33 1 0.000000044 -0.000001411 0.000001490 34 1 0.000000131 -0.000002574 0.000000822 35 1 -0.000000045 0.000002006 -0.000002338 36 1 -0.000000020 0.000001436 -0.000002943 37 1 0.000000191 0.000000640 -0.000004035 38 1 -0.000000260 0.000001544 0.000001745 39 1 -0.000000257 0.000002906 0.000000412 40 1 0.000000208 -0.000001590 -0.000000775 41 1 -0.000000333 0.000003434 0.000000314 42 1 0.000000080 -0.000003142 0.000002928 43 1 0.000000436 -0.000003693 -0.000001593 44 1 -0.000000470 0.000001037 0.000005722 45 1 0.000000317 -0.000002306 -0.000001625 46 1 -0.000000218 0.000001918 -0.000000304 47 1 0.000000165 -0.000000938 -0.000001169 48 1 -0.000000298 0.000003337 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005722 RMS 0.000001587 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 0.000000093 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= 2.68D-11 DEPred=-2.67D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.48609700D-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= 2.52095632D-03 Quartic linear search produced a step of -0.76045. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 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-3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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 0.000030 0.000004 NO Predicted change in Energy=-3.117108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560126 2.612006 2 9 0 -3.552209 -0.911038 1.745664 3 9 0 -6.943073 -0.983055 -1.477803 4 8 0 -0.785013 0.298139 -1.230228 5 7 0 -2.192993 2.003647 0.779014 6 7 0 1.566534 -1.041448 0.239808 7 7 0 -1.985884 2.739947 -0.332043 8 7 0 -3.815960 3.469107 0.763761 9 7 0 8.688786 0.796563 -1.724858 10 6 0 -1.505403 -0.183539 -0.122289 11 6 0 -0.868993 -1.543423 0.285287 12 6 0 -1.379019 0.831680 1.039055 13 6 0 -2.976902 -0.398786 -0.489385 14 6 0 -0.780937 -2.493028 -0.912056 15 6 0 0.495681 -1.356653 0.897392 16 6 0 -3.934027 -0.757218 0.457711 17 6 0 -3.423582 -0.245654 -1.802502 18 6 0 2.664849 -0.936496 1.069395 19 6 0 -5.270647 -0.959334 0.161965 20 6 0 -4.756601 -0.439918 -2.153058 21 6 0 -3.293490 2.441133 1.410255 22 6 0 2.410089 -1.179598 2.391557 23 6 0 -5.655597 -0.793387 -1.159917 24 6 0 3.969125 -0.574429 0.483276 25 6 0 -2.982725 3.607687 -0.296104 26 6 0 5.153936 -0.668087 1.225151 27 6 0 4.027197 -0.127039 -0.842693 28 6 0 6.370085 -0.314349 0.662821 29 6 0 5.239215 0.227679 -1.415824 30 6 0 6.414222 0.135994 -0.662040 31 6 0 7.674204 0.501940 -1.251089 32 1 0 -1.523718 -1.975471 1.049591 33 1 0 -0.333127 1.138602 1.117540 34 1 0 -1.706396 0.406863 1.987939 35 1 0 -0.117198 -2.072657 -1.668203 36 1 0 -1.769023 -2.648658 -1.351125 37 1 0 -0.384574 -3.459308 -0.593068 38 1 0 -1.019293 1.235614 -1.346957 39 1 0 -2.698139 0.024349 -2.560900 40 1 0 -5.980146 -1.232973 0.932573 41 1 0 -5.100875 -0.322024 -3.173284 42 1 0 -3.660553 1.989039 2.321198 43 1 0 3.088550 -1.148506 3.231065 44 1 0 -3.105071 4.364405 -1.057487 45 1 0 5.132291 -1.031836 2.246751 46 1 0 3.108899 -0.059880 -1.414104 47 1 0 7.285564 -0.389903 1.238609 48 1 0 5.282085 0.576248 -2.441588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536148 4.239743 6.294796 0.000000 5 N 4.972937 3.358165 6.047882 2.988013 0.000000 6 N 2.561388 5.337241 8.681418 3.079817 4.867997 7 N 5.886516 4.483294 6.304541 2.865529 1.348881 8 N 7.040629 4.496595 5.884318 4.818472 2.186739 9 N 9.346851 12.837538 15.734774 9.499787 11.231186 10 C 3.803256 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119657 6.349563 2.386459 3.818173 12 C 3.568448 2.873867 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954433 4.152844 6.369616 2.809246 5.007365 15 C 1.745486 4.159754 7.817684 2.984171 4.305183 16 C 5.219135 1.352134 3.584909 3.725481 3.279758 17 C 6.216642 3.612307 3.610541 2.754135 3.638397 18 C 2.535674 6.253782 9.939947 4.325984 5.685718 19 C 6.529115 2.337405 2.342309 4.862135 4.316476 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815139 3.378829 5.778011 4.225759 1.341996 22 C 1.715946 6.003191 10.123844 5.050714 5.824235 23 C 7.474328 3.588939 1.339634 4.991890 4.855150 24 C 3.982023 7.633963 11.094543 5.128284 6.686228 25 C 7.007673 4.991192 6.177029 4.081131 2.086264 26 C 4.701166 8.725074 12.399306 6.498738 7.830362 27 C 4.971840 8.047462 11.021931 4.846476 6.772040 28 C 6.076208 9.999025 13.500726 7.426587 8.872029 29 C 6.289648 9.411738 12.242461 6.027497 7.950414 30 C 6.757451 10.306457 13.428889 7.223442 8.924624 31 C 8.191465 11.705101 14.694264 8.461697 10.185186 32 H 2.791067 2.394225 6.061520 3.303417 4.044073 33 H 3.269996 3.867564 7.411385 2.534284 2.078943 34 H 3.209287 2.280918 6.431643 3.349234 2.061067 35 H 4.397434 4.980275 6.914915 2.501693 5.187875 36 H 4.821215 3.973560 5.437009 3.109100 5.134315 37 H 3.894862 4.690124 7.066010 3.832067 5.915816 38 H 5.159951 4.537409 6.326988 0.973331 2.546998 39 H 6.416323 4.488972 4.495267 2.346423 3.915076 40 H 6.945642 2.580627 2.607604 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773546 5.430027 42 H 5.669827 2.958619 5.834440 4.872423 2.128915 43 H 2.452486 6.809001 11.083062 6.082796 6.621429 44 H 7.964799 5.990649 6.595624 4.684765 3.126947 45 H 4.427668 8.699783 12.636816 6.990902 8.064007 46 H 4.900801 7.421520 10.094476 3.914656 6.097374 47 H 6.778661 10.862136 14.497753 8.467748 9.786897 48 H 7.115444 9.888875 12.361829 6.193094 8.263567 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042079 2.254249 0.000000 9 N 7.613453 10.939162 13.027064 0.000000 10 C 3.209972 2.970123 4.411982 10.365824 0.000000 11 C 2.487135 4.469429 5.834296 10.043274 1.555769 12 C 3.581018 2.426866 3.601457 10.440362 1.547696 13 C 4.646240 3.295226 4.151505 11.791672 1.531796 14 C 2.990735 5.401142 6.896867 10.057719 2.546040 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512208 4.080335 4.239037 12.904001 2.561976 17 C 5.450283 3.625333 4.532010 12.157373 2.550762 18 C 1.380407 6.091763 7.842425 6.862883 4.402051 19 C 6.838118 4.971759 4.699933 14.195388 3.854831 20 C 6.787466 4.593965 4.967205 13.508911 3.841881 21 C 6.092467 2.198801 1.321991 12.494338 3.526308 22 C 2.315317 6.488868 7.938757 7.763513 4.758427 23 C 7.360703 5.161068 5.025302 14.443283 4.321192 24 C 2.459640 6.863816 8.777038 5.388012 5.521772 25 C 6.526670 1.322102 1.355286 12.089993 4.072602 26 C 3.738950 8.063286 9.888796 4.831451 6.811547 27 C 2.839510 6.681132 8.776564 4.833390 5.579591 28 C 4.876649 8.952134 10.866473 3.508777 7.915606 29 C 4.223788 7.725809 9.861725 3.509797 6.879840 30 C 5.069494 8.800639 10.853532 2.596070 7.944425 31 C 6.473674 9.958445 12.036925 1.157859 9.274117 32 H 3.328334 4.935350 5.914348 10.939697 2.141182 33 H 3.021878 2.719780 4.205537 9.465259 2.158579 34 H 3.983169 3.302077 3.914871 11.045204 2.200462 35 H 2.745697 5.332773 7.092703 9.261803 2.808154 36 H 4.029905 5.488408 6.788943 11.017032 2.767010 37 H 3.216606 6.408049 7.849735 10.085596 3.494074 38 H 3.793329 2.056056 4.155113 9.725348 1.936520 39 H 5.212229 3.584632 4.916224 11.443660 2.722621 40 H 7.580830 5.773861 5.178972 15.045216 4.715651 41 H 7.524701 5.210709 5.614625 13.910569 4.717539 42 H 6.390499 3.226154 2.154151 13.049856 3.916044 43 H 3.357917 7.318858 8.664998 7.727038 5.768929 44 H 7.261550 2.101835 2.150317 12.339771 4.910939 45 H 4.091764 8.458425 10.125658 5.636078 7.098658 46 H 2.465318 5.913265 8.071587 5.653778 4.793314 47 H 5.842038 9.910734 11.762706 3.486957 8.898074 48 H 4.859233 7.871160 10.070617 3.488245 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491654 17 C 3.545278 3.662695 1.395439 3.581502 4.887164 18 C 3.670316 4.413642 5.877778 4.268768 2.216169 19 C 4.441951 4.372846 2.449436 4.864487 5.826599 20 C 4.719825 4.818155 2.436561 4.643410 6.142648 21 C 4.797960 2.528503 3.431326 6.004331 5.389251 22 C 3.914220 4.497982 6.158666 4.777196 2.434920 23 C 5.055961 5.075967 2.789396 5.168416 6.510607 24 C 4.938172 5.557759 7.015997 5.309526 3.584436 25 C 5.598197 3.472857 4.011136 6.515058 6.178059 26 C 6.158347 6.705478 8.314005 6.566642 4.720264 27 C 5.220265 5.804076 7.018268 5.359186 4.124495 28 C 7.352374 7.842420 9.418114 7.639633 5.970765 29 C 6.583372 7.084650 8.291883 6.625576 5.510189 30 C 7.534128 8.007016 9.407922 7.664501 6.299916 31 C 8.917969 9.344214 10.716228 8.976313 7.720203 32 H 1.095212 2.810898 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638501 34 H 2.721007 1.089966 2.898343 4.204261 3.024636 35 H 2.159029 4.166126 3.517010 1.090422 2.733232 36 H 2.170125 4.240025 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226431 2.446553 2.690525 3.761479 3.748613 39 H 3.728869 3.918104 2.132587 3.568128 4.905857 40 H 5.161321 5.044253 3.425975 5.658813 6.477103 41 H 5.600210 5.738210 3.423517 5.337441 6.997307 42 H 4.941258 2.861602 3.750795 6.231777 5.522243 43 H 4.949314 5.355858 7.154966 5.826330 3.494614 44 H 6.457980 4.455882 4.798661 7.242039 7.036865 45 H 6.334389 6.879563 8.581737 6.861444 4.839879 46 H 4.573014 5.191751 6.164976 4.615527 3.722035 47 H 8.290732 8.752547 10.406932 8.609119 6.866844 48 H 7.054404 7.520003 8.542403 6.965642 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629589 6.767130 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398100 4.190174 6.857577 4.126810 4.810235 22 C 6.645748 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905307 7.744999 1.475048 9.253366 9.116285 25 C 4.530520 4.160748 7.376264 5.128557 4.793540 26 C 9.120745 9.105985 2.508358 10.482706 10.472971 27 C 8.091308 7.513283 2.483405 9.388928 8.886511 28 C 10.315664 10.099428 3.779040 11.669340 11.478157 29 C 9.414272 8.684332 3.762842 10.693718 10.045175 30 C 10.446910 9.911040 4.266837 11.764986 11.284596 31 C 11.800699 11.136598 5.705032 13.103481 12.499023 32 H 2.764788 3.838774 4.315547 3.982448 4.802752 33 H 4.122619 4.471434 3.646397 5.449180 5.723257 34 H 2.942622 4.212120 4.664345 4.231378 5.212356 35 H 4.562682 3.779967 4.065106 5.580953 4.942164 36 H 3.396568 2.952242 5.333820 4.171885 3.800954 37 H 4.583017 4.585398 4.292708 5.540186 5.537591 38 H 3.965335 2.860469 4.912202 5.016837 4.174288 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330060 4.696266 7.080711 3.993444 5.207699 43 H 7.560502 8.280085 2.212981 8.906814 9.541346 44 H 5.404999 4.680720 8.118814 5.875285 5.197052 45 H 9.245226 9.498290 2.735604 10.610029 10.839691 46 H 7.320709 6.546654 2.670844 8.573786 7.909272 47 H 11.252730 11.133507 4.656008 12.615143 12.510781 48 H 9.752989 8.767702 4.633069 10.977097 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918237 2.537393 9.766438 0.000000 25 C 2.090236 7.695717 5.221098 8.150199 0.000000 26 C 9.003361 3.025037 11.070242 1.401045 9.316744 27 C 8.078598 3.766072 9.710878 1.400616 7.961529 28 C 10.076508 4.406671 12.172464 2.421670 10.187097 29 C 9.257059 4.947781 10.945546 2.421381 8.959827 30 C 10.190571 5.204644 12.115781 2.791943 10.024428 31 C 11.451355 6.618712 13.392900 4.230154 11.141265 32 H 4.771642 4.231917 4.832357 5.696925 5.925475 33 H 3.247463 3.810827 6.103121 4.673985 3.887819 34 H 2.644020 4.430035 5.190933 5.953023 4.134144 35 H 6.319813 4.864811 5.706903 4.855058 6.508471 36 H 5.987921 5.799206 4.310921 6.371327 6.459720 37 H 6.876795 4.681368 5.933981 5.332518 7.535316 38 H 3.771931 5.618755 5.064300 5.613406 3.253626 39 H 4.686722 7.215976 3.373129 7.353772 4.248600 40 H 4.576610 8.516309 2.162656 9.981159 5.824617 41 H 5.648940 9.387091 2.140922 9.782589 5.311059 42 H 1.081176 6.848204 4.882649 8.255987 3.151150 43 H 7.545283 1.079838 9.791166 2.941992 8.480724 44 H 3.134362 8.546862 5.754867 8.764147 1.080414 45 H 9.151777 2.730053 11.315511 2.161485 9.687351 46 H 7.431194 4.028047 8.798808 2.145881 7.197836 47 H 10.952653 5.071801 13.167740 3.406368 11.125368 48 H 9.584101 5.889878 11.097363 3.406282 9.060894 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806698 6.148992 8.075954 7.527908 8.390402 33 H 5.777851 4.945381 6.873928 6.188595 7.049741 34 H 6.985808 6.416512 8.216180 7.736874 8.546355 35 H 6.174882 4.652194 7.114082 5.834929 6.967779 36 H 7.647694 6.341391 8.703451 7.575810 8.671483 37 H 6.463121 5.534443 7.556020 6.774792 7.691202 38 H 6.953314 5.251493 7.813098 6.339527 7.545557 39 H 8.744641 6.943004 9.630150 8.022103 9.308773 40 H 11.152241 10.223579 12.387285 11.555194 12.571285 41 H 11.163653 9.422918 12.095399 10.502776 11.794642 42 H 9.271292 8.578433 10.424467 9.811911 10.669329 43 H 2.918957 4.303482 4.249725 5.302153 5.278854 44 H 9.937183 8.431397 10.706482 9.320300 10.423664 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374550 3.334603 0.000000 34 H 9.924515 2.566980 1.782948 0.000000 35 H 8.216354 3.061722 4.256662 4.694778 0.000000 36 H 9.955441 2.505353 4.743358 4.526531 1.777876 37 H 9.003798 2.489528 4.906079 4.832814 1.774882 38 H 8.724928 4.038435 2.560075 3.504350 3.444072 39 H 10.465620 4.291176 4.512845 4.671382 3.443196 40 H 13.936268 4.519375 6.127593 4.697637 6.468636 41 H 12.945130 5.776038 6.578452 6.220289 5.492451 42 H 11.977037 4.679786 3.639203 2.536351 6.705823 43 H 6.621321 5.168724 4.626632 5.191921 5.927368 44 H 11.452025 6.865456 4.777051 5.185851 7.122929 45 H 4.587883 6.828330 5.988048 6.993174 6.630785 46 H 4.602632 5.585734 4.437694 5.914289 3.810976 47 H 2.673017 8.952832 7.771450 9.058238 8.129090 48 H 2.673021 8.063409 6.671900 8.275764 6.063587 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797240 0.000000 39 H 3.077625 4.621776 2.399864 0.000000 40 H 4.995297 6.212453 5.991680 4.955479 0.000000 41 H 4.453619 6.224433 4.735084 2.503623 4.296628 42 H 6.210642 6.993531 4.582496 5.349872 4.205966 43 H 6.844190 5.659186 6.596718 8.270926 9.355824 44 H 7.145228 8.296220 3.771417 4.611066 6.599775 45 H 7.949023 6.662807 7.476501 9.249037 11.191683 46 H 5.522668 4.943134 4.327215 5.919791 9.460115 47 H 9.684743 8.462110 8.848622 10.690285 13.295995 48 H 7.829895 7.198178 6.429647 8.000176 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429067 7.498162 0.000000 44 H 5.515655 4.167306 9.335138 0.000000 45 H 11.601651 9.297599 2.271423 10.387085 0.000000 46 H 8.400228 7.998502 4.771071 7.636418 4.294261 47 H 13.148889 11.253837 4.707471 11.655075 2.462724 48 H 10.447399 10.229902 6.321817 9.306463 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893482 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463259435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -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 -0.000001 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 914. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000525 -0.000003239 -0.000001953 2 9 0.000000256 -0.000002402 -0.000000652 3 9 -0.000000050 0.000001262 -0.000000282 4 8 -0.000000100 0.000001385 0.000000566 5 7 -0.000000214 -0.000001159 0.000002764 6 7 0.000000099 -0.000000193 -0.000001390 7 7 -0.000000170 0.000000138 0.000003617 8 7 -0.000000063 -0.000001179 0.000004817 9 7 -0.000000310 0.000002780 0.000000130 10 6 -0.000000023 0.000000033 0.000000040 11 6 0.000000110 -0.000000366 -0.000001637 12 6 0.000000111 -0.000001354 0.000001271 13 6 -0.000000013 0.000000349 0.000000048 14 6 0.000000109 0.000000963 -0.000002835 15 6 0.000000090 -0.000001088 -0.000001491 16 6 0.000000004 -0.000000890 -0.000000333 17 6 -0.000000190 0.000001893 0.000000176 18 6 0.000000190 -0.000001139 -0.000001168 19 6 0.000000197 -0.000000580 -0.000000395 20 6 -0.000000207 0.000002203 0.000000110 21 6 -0.000000045 -0.000001906 0.000003421 22 6 0.000000278 -0.000002686 -0.000001580 23 6 -0.000000171 0.000000930 -0.000000226 24 6 0.000000089 -0.000000329 -0.000001034 25 6 -0.000000491 0.000000075 0.000004949 26 6 0.000000294 -0.000001173 -0.000001281 27 6 -0.000000064 0.000001375 -0.000000576 28 6 0.000000068 -0.000000366 -0.000000895 29 6 -0.000000229 0.000002118 -0.000000211 30 6 -0.000000229 0.000001252 -0.000000378 31 6 0.000000042 0.000002107 -0.000000234 32 1 0.000000268 -0.000001377 -0.000002099 33 1 0.000000070 -0.000001451 0.000001543 34 1 0.000000185 -0.000002552 0.000000758 35 1 -0.000000028 0.000001998 -0.000002377 36 1 0.000000038 0.000001470 -0.000002910 37 1 0.000000191 0.000000652 -0.000004026 38 1 -0.000000323 0.000001565 0.000001699 39 1 -0.000000262 0.000002874 0.000000425 40 1 0.000000181 -0.000001584 -0.000000743 41 1 -0.000000345 0.000003420 0.000000288 42 1 0.000000122 -0.000003109 0.000002934 43 1 0.000000417 -0.000003707 -0.000001628 44 1 -0.000000413 0.000001001 0.000005758 45 1 0.000000329 -0.000002356 -0.000001725 46 1 -0.000000174 0.000001939 -0.000000282 47 1 0.000000159 -0.000000973 -0.000001203 48 1 -0.000000307 0.000003376 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001584 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 0.000000060 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= -3.87D-11 DEPred=-3.12D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.20716139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D3 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 -0.00001 -0.00001 3.12610 D5 -2.89203 0.00000 0.00000 -0.00000 -0.00000 -2.89203 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02887 D9 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02100 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05514 D12 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96439 0.00000 0.00000 0.00001 0.00001 1.96440 D14 -2.24266 0.00000 0.00000 0.00001 0.00001 -2.24264 D15 -0.17232 0.00000 0.00000 0.00001 0.00001 -0.17231 D16 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 -0.00000 0.00000 -0.00001 -0.00001 -3.01884 D19 0.12907 -0.00000 0.00000 -0.00001 -0.00001 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00001 0.00001 -3.13457 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00001 0.00001 -0.91946 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D32 -3.00159 0.00000 0.00000 0.00001 0.00001 -3.00158 D33 -2.98548 0.00000 0.00000 0.00001 0.00001 -2.98547 D34 -0.83433 0.00000 0.00000 0.00001 0.00001 -0.83432 D35 1.21558 0.00000 0.00000 0.00001 0.00001 1.21559 D36 1.17444 0.00000 0.00000 0.00001 0.00001 1.17445 D37 -2.95760 0.00000 0.00000 0.00001 0.00001 -2.95759 D38 -0.90768 0.00000 0.00000 0.00001 0.00001 -0.90767 D39 1.29184 0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25888 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00001 0.00001 -3.03932 D49 0.10459 0.00000 0.00000 0.00001 0.00001 0.10460 D50 1.18607 0.00000 0.00000 0.00001 0.00001 1.18607 D51 -1.95320 0.00000 0.00000 0.00001 0.00001 -1.95320 D52 -0.93265 0.00000 0.00000 0.00001 0.00001 -0.93265 D53 2.21126 0.00000 0.00000 0.00001 0.00001 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05886 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 0.00000 0.00000 0.00001 0.00001 1.86226 D64 -1.28022 0.00000 0.00000 0.00001 0.00001 -1.28021 D65 -2.25864 0.00000 0.00000 0.00001 0.00001 -2.25863 D66 0.88207 0.00000 0.00000 0.00001 0.00001 0.88208 D67 -0.17269 0.00000 0.00000 0.00001 0.00001 -0.17269 D68 2.96802 0.00000 0.00000 0.00001 0.00001 2.96803 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95430 0.00000 0.00000 0.00003 0.00003 -2.95426 D90 0.18747 0.00000 0.00000 0.00003 0.00003 0.18751 D91 0.19617 0.00000 0.00000 0.00004 0.00004 0.19621 D92 -2.94524 0.00000 0.00000 0.00004 0.00004 -2.94520 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.472796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560151 2.612001 2 9 0 -3.552204 -0.911011 1.745674 3 9 0 -6.943088 -0.983038 -1.477770 4 8 0 -0.785016 0.298107 -1.230250 5 7 0 -2.192966 2.003644 0.778990 6 7 0 1.566529 -1.041465 0.239805 7 7 0 -1.985864 2.739932 -0.332077 8 7 0 -3.815910 3.469130 0.763750 9 7 0 8.688768 0.796631 -1.724829 10 6 0 -1.505401 -0.183556 -0.122301 11 6 0 -0.868999 -1.543441 0.285282 12 6 0 -1.379001 0.831672 1.039034 13 6 0 -2.976905 -0.398794 -0.489385 14 6 0 -0.780946 -2.493051 -0.912057 15 6 0 0.495676 -1.356674 0.897387 16 6 0 -3.934028 -0.757204 0.457722 17 6 0 -3.423592 -0.245677 -1.802501 18 6 0 2.664841 -0.936510 1.069395 19 6 0 -5.270652 -0.959311 0.161987 20 6 0 -4.756615 -0.439932 -2.153047 21 6 0 -3.293446 2.441153 1.410245 22 6 0 2.410080 -1.179615 2.391556 23 6 0 -5.655608 -0.793378 -1.159895 24 6 0 3.969116 -0.574430 0.483280 25 6 0 -2.982691 3.607687 -0.296130 26 6 0 5.153931 -0.668122 1.225144 27 6 0 4.027182 -0.126992 -0.842674 28 6 0 6.370078 -0.314367 0.662821 29 6 0 5.239198 0.227743 -1.415798 30 6 0 6.414209 0.136026 -0.662023 31 6 0 7.674189 0.501991 -1.251065 32 1 0 -1.523726 -1.975484 1.049586 33 1 0 -0.333105 1.138585 1.117509 34 1 0 -1.706374 0.406865 1.987923 35 1 0 -0.117201 -2.072688 -1.668204 36 1 0 -1.769031 -2.648675 -1.351130 37 1 0 -0.384591 -3.459334 -0.593065 38 1 0 -1.019292 1.235583 -1.346986 39 1 0 -2.698150 0.024308 -2.560907 40 1 0 -5.980148 -1.232932 0.932603 41 1 0 -5.100894 -0.322049 -3.173272 42 1 0 -3.660502 1.989072 2.321197 43 1 0 3.088540 -1.148516 3.231064 44 1 0 -3.105037 4.364400 -1.057517 45 1 0 5.132290 -1.031913 2.246730 46 1 0 3.108881 -0.059808 -1.414077 47 1 0 7.285560 -0.389947 1.238601 48 1 0 5.282064 0.576350 -2.441549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437714 0.000000 3 F 8.732991 4.679089 0.000000 4 O 4.536159 4.239743 6.294795 0.000000 5 N 4.972940 3.358158 6.047883 2.988014 0.000000 6 N 2.561388 5.337235 8.681420 3.079818 4.867978 7 N 5.886524 4.483286 6.304537 2.865530 1.348881 8 N 7.040628 4.496594 5.884340 4.818479 2.186739 9 N 9.346850 12.837517 15.734777 9.499775 11.231124 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119664 6.349564 2.386460 3.818174 12 C 3.568451 2.873865 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954430 4.152862 6.369629 2.809240 5.007366 15 C 1.745486 4.159752 7.817684 2.984177 4.305178 16 C 5.219129 1.352134 3.584909 3.725481 3.279755 17 C 6.216640 3.612307 3.610541 2.754134 3.638403 18 C 2.535674 6.253771 9.939945 4.325987 5.685696 19 C 6.529107 2.337405 2.342309 4.862134 4.316473 20 C 7.368806 4.107621 2.351941 4.143652 4.597847 21 C 5.815135 3.378827 5.778027 4.225764 1.341995 22 C 1.715946 6.003177 10.123837 5.050721 5.824221 23 C 7.474321 3.588939 1.339635 4.991889 4.855151 24 C 3.982022 7.633949 11.094543 5.128283 6.686193 25 C 7.007678 4.991187 6.177036 4.081136 2.086264 26 C 4.701166 8.725063 12.399306 6.498743 7.830345 27 C 4.971838 8.047442 11.021933 4.846461 6.771976 28 C 6.076208 9.999011 13.500727 7.426589 8.872001 29 C 6.289646 9.411717 12.242464 6.027481 7.950345 30 C 6.757450 10.306438 13.428892 7.223434 8.924572 31 C 8.191464 11.705081 14.694267 8.461687 10.185128 32 H 2.791065 2.394235 6.061515 3.303417 4.044078 33 H 3.270006 3.867562 7.411385 2.534285 2.078944 34 H 3.209284 2.280914 6.431643 3.349234 2.061067 35 H 4.397430 4.980291 6.914936 2.501689 5.187875 36 H 4.821213 3.973584 5.437026 3.109087 5.134316 37 H 3.894858 4.690140 7.066019 3.832063 5.915816 38 H 5.159963 4.537406 6.326985 0.973331 2.546999 39 H 6.416323 4.488972 4.495267 2.346422 3.915085 40 H 6.945632 2.580626 2.607604 5.831930 4.984151 41 H 8.321788 5.190506 2.589462 4.773544 5.430034 42 H 5.669818 2.958621 5.834463 4.872429 2.128915 43 H 2.452487 6.808984 11.083053 6.082802 6.621412 44 H 7.964806 5.990643 6.595631 4.684770 3.126947 45 H 4.427670 8.699777 12.636813 6.990913 8.064010 46 H 4.900799 7.421497 10.094478 3.914630 6.097291 47 H 6.778662 10.862125 14.497753 8.467753 9.786878 48 H 7.115442 9.888851 12.361833 6.193071 8.263481 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042062 2.254249 0.000000 9 N 7.613454 10.939102 13.026982 0.000000 10 C 3.209966 2.970123 4.411990 10.365807 0.000000 11 C 2.487135 4.469430 5.834302 10.043276 1.555769 12 C 3.580998 2.426867 3.601457 10.440313 1.547696 13 C 4.646238 3.295225 4.151519 11.791662 1.531797 14 C 2.990740 5.401140 6.896879 10.057738 2.546040 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512206 4.080329 4.239045 12.903988 2.561977 17 C 5.450284 3.625337 4.532036 12.157373 2.550762 18 C 1.380407 6.091748 7.842399 6.862883 4.402045 19 C 6.838117 4.971753 4.699944 14.195380 3.854832 20 C 6.787468 4.593967 4.967232 13.508915 3.841881 21 C 6.092447 2.198801 1.321991 12.494263 3.526315 22 C 2.315318 6.488863 7.938736 7.763511 4.758424 23 C 7.360704 5.161064 5.025323 14.443282 4.321192 24 C 2.459640 6.863788 8.776997 5.388012 5.521762 25 C 6.526656 1.322103 1.355286 12.089921 4.072606 26 C 3.738948 8.063277 9.888771 4.831451 6.811543 27 C 2.839514 6.681069 8.776491 4.833390 5.579571 28 C 4.876648 8.952113 10.866434 3.508777 7.915599 29 C 4.223791 7.725740 9.861643 3.509797 6.879820 30 C 5.069495 8.800591 10.853467 2.596070 7.944410 31 C 6.473675 9.958390 12.036850 1.157859 9.274101 32 H 3.328334 4.935353 5.914358 10.939700 2.141182 33 H 3.021852 2.719783 4.205534 9.465201 2.158579 34 H 3.983148 3.302077 3.914870 11.045154 2.200462 35 H 2.745699 5.332771 7.092714 9.261819 2.808155 36 H 4.029908 5.488403 6.788959 11.017049 2.767008 37 H 3.216618 6.408048 7.849746 10.085632 3.494074 38 H 3.793326 2.056056 4.155119 9.725321 1.936520 39 H 5.212231 3.584641 4.916251 11.443663 2.722620 40 H 7.580828 5.773852 5.178978 15.045205 4.715652 41 H 7.524705 5.210713 5.614656 13.910579 4.717539 42 H 6.390477 3.226154 2.154150 13.049779 3.916051 43 H 3.357917 7.318850 8.664971 7.727033 5.768925 44 H 7.261539 2.101835 2.150317 12.339697 4.910944 45 H 4.091759 8.458438 10.125656 5.636079 7.098659 46 H 2.465325 5.913179 8.071497 5.653778 4.793287 47 H 5.842036 9.910725 11.762678 3.486958 8.898070 48 H 4.859238 7.871069 10.070514 3.488244 7.212909 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885019 3.859985 2.489017 0.000000 16 C 3.168960 3.064411 1.393396 3.851154 4.491652 17 C 3.545275 3.662697 1.395439 3.581503 4.887164 18 C 3.670316 4.413620 5.877774 4.268772 2.216168 19 C 4.441954 4.372845 2.449436 4.864503 5.826598 20 C 4.719824 4.818157 2.436561 4.643415 6.142647 21 C 4.797965 2.528503 3.431339 6.004341 5.389244 22 C 3.914220 4.497969 6.158661 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168427 6.510607 24 C 4.938172 5.557728 7.015991 5.309535 3.584436 25 C 5.598201 3.472858 4.011143 6.515064 6.178058 26 C 6.158345 6.705462 8.314003 6.566640 4.720262 27 C 5.220268 5.804022 7.018257 5.359212 4.124496 28 C 7.352373 7.842395 9.418110 7.639637 5.970765 29 C 6.583375 7.084594 8.291872 6.625602 5.510191 30 C 7.534130 8.006974 9.407914 7.664517 6.299917 31 C 8.917971 9.344168 10.716220 8.976330 7.720203 32 H 1.095212 2.810903 2.639339 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184314 2.638494 34 H 2.721007 1.089966 2.898342 4.204262 3.024626 35 H 2.159029 4.166123 3.517022 1.090422 2.733230 36 H 2.170125 4.240026 2.695093 1.092390 3.442962 37 H 2.162588 4.697374 4.012199 1.092042 2.723507 38 H 3.226431 2.446553 2.690524 3.761474 3.748617 39 H 3.728864 3.918107 2.132586 3.568120 4.905857 40 H 5.161326 5.044251 3.425975 5.658832 6.477101 41 H 5.600208 5.738212 3.423517 5.337443 6.997307 42 H 4.941264 2.861603 3.750811 6.231790 5.522234 43 H 4.949314 5.355844 7.154959 5.826333 3.494614 44 H 6.457984 4.455883 4.798668 7.242044 7.036865 45 H 6.334383 6.879563 8.581737 6.861430 4.839875 46 H 4.573020 5.191682 6.164962 4.615566 3.722038 47 H 8.290730 8.752531 10.406930 8.609117 6.866842 48 H 7.054409 7.519935 8.542390 6.965677 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629582 6.767130 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391965 8.106092 2.427626 0.000000 21 C 3.398107 4.190194 6.857548 4.126819 4.810256 22 C 6.645739 7.245280 1.368252 8.000822 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905298 7.744999 1.475048 9.253360 9.116287 25 C 4.530519 4.160764 7.376246 5.128557 4.793555 26 C 9.120738 9.105987 2.508358 10.482701 10.472973 27 C 8.091295 7.513281 2.483405 9.388920 8.886513 28 C 10.315656 10.099431 3.779040 11.669335 11.478161 29 C 9.414259 8.684330 3.762842 10.693710 10.045178 30 C 10.446899 9.911040 4.266837 11.764979 11.284600 31 C 11.800687 11.136598 5.705032 13.103473 12.499027 32 H 2.764790 3.838766 4.315547 3.982448 4.802744 33 H 4.122618 4.471437 3.646370 5.449179 5.723259 34 H 2.942620 4.212121 4.664319 4.231377 5.212357 35 H 4.562699 3.779978 4.065107 5.580974 4.942179 36 H 3.396589 2.952238 5.333823 4.171909 3.800957 37 H 4.583029 4.585396 4.292720 5.540199 5.537592 38 H 3.965332 2.860469 4.912201 5.016834 4.174287 39 H 3.354143 1.083668 6.547056 3.872909 2.149220 40 H 2.153703 3.871879 8.651151 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330073 4.696287 7.080678 3.993460 5.207723 43 H 7.560490 8.280082 2.212981 8.906802 9.541341 44 H 5.404998 4.680736 8.118799 5.875285 5.197067 45 H 9.245222 9.498293 2.735604 10.610025 10.839692 46 H 7.320693 6.546650 2.670844 8.573777 7.909273 47 H 11.252724 11.133510 4.656008 12.615139 12.510785 48 H 9.752973 8.767700 4.633069 10.977088 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.826649 0.000000 23 C 4.758951 8.821412 0.000000 24 C 7.918195 2.537392 9.766436 0.000000 25 C 2.090236 7.695706 5.221106 8.150166 0.000000 26 C 9.003335 3.025039 11.070241 1.401045 9.316729 27 C 8.078528 3.766069 9.710877 1.400617 7.961461 28 C 10.076469 4.406672 12.172463 2.421670 10.187069 29 C 9.256982 4.947778 10.945545 2.421381 8.959750 30 C 10.190509 5.204642 12.115781 2.791943 10.024372 31 C 11.451285 6.618710 13.392900 4.230154 11.141200 32 H 4.771652 4.231917 4.832352 5.696926 5.925481 33 H 3.247460 3.810815 6.103121 4.673947 3.887820 34 H 2.644019 4.430015 5.190933 5.952989 4.134144 35 H 6.319821 4.864810 5.706922 4.855064 6.508477 36 H 5.987936 5.799207 4.310936 6.371333 6.459726 37 H 6.876803 4.681374 5.933990 5.332537 7.535322 38 H 3.771935 5.618760 5.064298 5.613398 3.253630 39 H 4.686743 7.215978 3.373129 7.353775 4.248621 40 H 4.576615 8.516297 2.162657 9.981151 5.824613 41 H 5.648963 9.387090 2.140922 9.782594 5.311078 42 H 1.081176 6.848175 4.882671 8.255941 3.151150 43 H 7.545254 1.079838 9.791157 2.941990 8.480708 44 H 3.134362 8.546854 5.754874 8.764117 1.080414 45 H 9.151772 2.730059 11.315509 2.161485 9.687360 46 H 7.431109 4.028043 8.798806 2.145881 7.197747 47 H 10.952623 5.071803 13.167740 3.406368 11.125352 48 H 9.584006 5.889873 11.097363 3.406282 9.060794 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806696 6.148996 8.075954 7.527912 8.390404 33 H 5.777832 4.945312 6.873898 6.188525 7.049688 34 H 6.985787 6.416459 8.216152 7.736819 8.546311 35 H 6.174876 4.652219 7.114081 5.834955 6.967792 36 H 7.647692 6.341412 8.703453 7.575833 8.671496 37 H 6.463124 5.534488 7.556032 6.774838 7.691232 38 H 6.953318 5.251461 7.813095 6.339493 7.545537 39 H 8.744646 6.943005 9.630155 8.022104 9.308777 40 H 11.152233 10.223569 12.387277 11.555184 12.571275 41 H 11.163659 9.422925 12.095407 10.502784 11.794651 42 H 9.271260 8.578362 10.424423 9.811833 10.669264 43 H 2.918961 4.303476 4.249726 5.302146 5.278849 44 H 9.937172 8.431329 10.706457 9.320222 10.423608 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374494 3.334609 0.000000 34 H 9.924467 2.566986 1.782948 0.000000 35 H 8.216369 3.061722 4.256652 4.694775 0.000000 36 H 9.955457 2.505354 4.743353 4.526535 1.777876 37 H 9.003832 2.489526 4.906075 4.832815 1.774882 38 H 8.724905 4.038435 2.560077 3.504350 3.444068 39 H 10.465624 4.291166 4.512848 4.671384 3.443198 40 H 13.936258 4.519377 6.127591 4.697635 6.468658 41 H 12.945140 5.776029 6.578455 6.220291 5.492464 42 H 11.976965 4.679798 3.639198 2.536350 6.705833 43 H 6.621317 5.168725 4.626619 5.191898 5.927368 44 H 11.451959 6.865461 4.777052 5.185851 7.122935 45 H 4.587884 6.828326 5.988051 6.993168 6.630767 46 H 4.602633 5.585740 4.437605 5.914226 3.811019 47 H 2.673017 8.952830 7.771431 9.058216 8.129083 48 H 2.673021 8.063415 6.671816 8.275700 6.063623 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955956 4.797237 0.000000 39 H 3.077607 4.621766 2.399866 0.000000 40 H 4.995325 6.212470 5.991676 4.955479 0.000000 41 H 4.453617 6.224431 4.735083 2.503623 4.296628 42 H 6.210664 6.993543 4.582500 5.349893 4.205978 43 H 6.844193 5.659194 6.596723 8.270927 9.355808 44 H 7.145232 8.296225 3.771422 4.611088 6.599770 45 H 7.949010 6.662791 7.476516 9.249042 11.191676 46 H 5.522701 4.943196 4.327164 5.919789 9.460104 47 H 9.684740 8.462113 8.848625 10.690292 13.295987 48 H 7.829927 7.198237 6.429599 8.000176 11.895202 41 42 43 44 45 41 H 0.000000 42 H 6.132308 0.000000 43 H 10.429065 7.498126 0.000000 44 H 5.515675 4.167305 9.335125 0.000000 45 H 11.601655 9.297586 2.271437 10.387098 0.000000 46 H 8.400234 7.998420 4.771062 7.636329 4.294261 47 H 13.148896 11.253801 4.707475 11.655062 2.462725 48 H 10.447409 10.229811 6.321808 9.306360 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469931670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000003 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2761 1901. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2253 2120. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000395 -0.000003081 -0.000001869 2 9 0.000000392 -0.000002420 -0.000000602 3 9 0.000000106 0.000001271 -0.000000228 4 8 -0.000000085 0.000001537 0.000000647 5 7 -0.000000068 -0.000000950 0.000002494 6 7 0.000000140 -0.000000134 -0.000001145 7 7 -0.000000273 0.000000298 0.000003595 8 7 -0.000000508 -0.000001490 0.000004775 9 7 -0.000000276 0.000002655 0.000000115 10 6 -0.000000015 0.000000255 -0.000000175 11 6 0.000000241 -0.000000524 -0.000001767 12 6 0.000000003 -0.000001435 0.000001291 13 6 0.000000239 0.000000353 0.000000172 14 6 0.000000105 0.000000982 -0.000002831 15 6 0.000000112 -0.000001070 -0.000001527 16 6 -0.000000121 -0.000000979 -0.000000348 17 6 -0.000000261 0.000001892 0.000000046 18 6 0.000000323 -0.000000952 -0.000001394 19 6 0.000000198 -0.000000610 -0.000000419 20 6 -0.000000267 0.000002182 0.000000187 21 6 -0.000000197 -0.000001827 0.000003722 22 6 0.000000372 -0.000002752 -0.000001791 23 6 -0.000000310 0.000000932 -0.000000381 24 6 0.000000228 -0.000000405 -0.000000927 25 6 0.000000253 -0.000000101 0.000004950 26 6 -0.000000098 -0.000001028 -0.000001437 27 6 -0.000000026 0.000001231 -0.000000326 28 6 -0.000000010 -0.000000405 -0.000000850 29 6 -0.000000250 0.000002099 -0.000000256 30 6 -0.000000133 0.000001280 -0.000000556 31 6 -0.000000102 0.000002210 -0.000000162 32 1 0.000000155 -0.000001382 -0.000001988 33 1 0.000000060 -0.000001438 0.000001473 34 1 0.000000182 -0.000002551 0.000000866 35 1 -0.000000077 0.000001993 -0.000002336 36 1 -0.000000005 0.000001448 -0.000002956 37 1 0.000000168 0.000000648 -0.000004009 38 1 -0.000000326 0.000001452 0.000001748 39 1 -0.000000303 0.000002921 0.000000447 40 1 0.000000171 -0.000001609 -0.000000771 41 1 -0.000000325 0.000003439 0.000000319 42 1 0.000000103 -0.000003148 0.000002965 43 1 0.000000455 -0.000003800 -0.000001572 44 1 -0.000000477 0.000001028 0.000005722 45 1 0.000000342 -0.000002319 -0.000001659 46 1 -0.000000152 0.000001934 -0.000000302 47 1 0.000000201 -0.000000953 -0.000001167 48 1 -0.000000278 0.000003320 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005722 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000080 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= 4.00D-11 DEPred=-2.47D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.57152972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06744 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 0.00001 0.00001 3.12611 D5 -2.89203 -0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02887 -0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 -0.00000 0.00000 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D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95426 -0.00000 0.00000 -0.00005 -0.00005 -2.95431 D90 0.18751 -0.00000 0.00000 -0.00005 -0.00005 0.18746 D91 0.19621 -0.00000 0.00000 -0.00005 -0.00005 0.19616 D92 -2.94520 -0.00000 0.00000 -0.00005 -0.00005 -2.94525 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.744016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560146 2.612004 2 9 0 -3.552208 -0.911030 1.745664 3 9 0 -6.943074 -0.983043 -1.477801 4 8 0 -0.785010 0.298132 -1.230231 5 7 0 -2.192982 2.003645 0.779014 6 7 0 1.566531 -1.041453 0.239809 7 7 0 -1.985871 2.739944 -0.332043 8 7 0 -3.815945 3.469108 0.763762 9 7 0 8.688775 0.796587 -1.724857 10 6 0 -1.505400 -0.183543 -0.122291 11 6 0 -0.868996 -1.543429 0.285286 12 6 0 -1.379011 0.831675 1.039053 13 6 0 -2.976900 -0.398785 -0.489386 14 6 0 -0.780944 -2.493037 -0.912055 15 6 0 0.495678 -1.356663 0.897391 16 6 0 -3.934026 -0.757212 0.457711 17 6 0 -3.423581 -0.245655 -1.802504 18 6 0 2.664846 -0.936503 1.069396 19 6 0 -5.270647 -0.959323 0.161966 20 6 0 -4.756601 -0.439916 -2.153059 21 6 0 -3.293477 2.441133 1.410256 22 6 0 2.410087 -1.179614 2.391556 23 6 0 -5.655597 -0.793379 -1.159917 24 6 0 3.969121 -0.574430 0.483277 25 6 0 -2.982710 3.607686 -0.296103 26 6 0 5.153931 -0.668074 1.225155 27 6 0 4.027192 -0.127047 -0.842695 28 6 0 6.370078 -0.314329 0.662825 29 6 0 5.239207 0.227678 -1.415826 30 6 0 6.414214 0.136006 -0.662038 31 6 0 7.674194 0.501959 -1.251087 32 1 0 -1.523723 -1.975473 1.049591 33 1 0 -0.333118 1.138593 1.117534 34 1 0 -1.706387 0.406858 1.987937 35 1 0 -0.117202 -2.072671 -1.668202 36 1 0 -1.769030 -2.648663 -1.351125 37 1 0 -0.384586 -3.459319 -0.593065 38 1 0 -1.019289 1.235608 -1.346961 39 1 0 -2.698137 0.024343 -2.560903 40 1 0 -5.980147 -1.232957 0.932575 41 1 0 -5.100875 -0.322023 -3.173285 42 1 0 -3.660540 1.989040 2.321200 43 1 0 3.088548 -1.148527 3.231064 44 1 0 -3.105054 4.364405 -1.057486 45 1 0 5.132287 -1.031815 2.246757 46 1 0 3.108894 -0.059898 -1.414108 47 1 0 7.285556 -0.389871 1.238616 48 1 0 5.282078 0.576240 -2.441592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536153 4.239742 6.294796 0.000000 5 N 4.972941 3.358160 6.047883 2.988013 0.000000 6 N 2.561387 5.337237 8.681415 3.079813 4.867987 7 N 5.886521 4.483290 6.304542 2.865529 1.348881 8 N 7.040633 4.496587 5.884317 4.818471 2.186738 9 N 9.346852 12.837528 15.734765 9.499774 11.231161 10 C 3.803260 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119656 6.349561 2.386461 3.818172 12 C 3.568453 2.873865 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954429 4.152845 6.369616 2.809249 5.007366 15 C 1.745486 4.159752 7.817683 2.984173 4.305180 16 C 5.219137 1.352135 3.584909 3.725481 3.279756 17 C 6.216644 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253778 9.939944 4.325981 5.685708 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597846 21 C 5.815142 3.378822 5.778012 4.225759 1.341996 22 C 1.715946 6.003188 10.123842 5.050715 5.824231 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633957 11.094539 5.128278 6.686212 25 C 7.007677 4.991186 6.177029 4.081131 2.086264 26 C 4.701166 8.725068 12.399303 6.498730 7.830341 27 C 4.971840 8.047455 11.021925 4.846467 6.772027 28 C 6.076209 9.999017 13.500721 7.426577 8.872006 29 C 6.289648 9.411729 12.242453 6.027487 7.950397 30 C 6.757452 10.306448 13.428882 7.223430 8.924602 31 C 8.191466 11.705091 14.694256 8.461685 10.185162 32 H 2.791066 2.394224 6.061517 3.303418 4.044070 33 H 3.270003 3.867563 7.411385 2.534282 2.078943 34 H 3.209289 2.280917 6.431645 3.349234 2.061067 35 H 4.397431 4.980277 6.914917 2.501698 5.187878 36 H 4.821213 3.973562 5.437009 3.109102 5.134316 37 H 3.894856 4.690123 7.066008 3.832070 5.915815 38 H 5.159957 4.537406 6.326987 0.973331 2.546998 39 H 6.416326 4.488972 4.495267 2.346424 3.915081 40 H 6.945643 2.580628 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773546 5.430031 42 H 5.669829 2.958611 5.834441 4.872423 2.128915 43 H 2.452485 6.808998 11.083061 6.082797 6.621427 44 H 7.964803 5.990643 6.595624 4.684765 3.126946 45 H 4.427669 8.699778 12.636814 6.990895 8.063985 46 H 4.900801 7.421513 10.094469 3.914649 6.097366 47 H 6.778662 10.862128 14.497748 8.467738 9.786870 48 H 7.115444 9.888866 12.361820 6.193084 8.263552 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939133 13.027034 0.000000 10 C 3.209967 2.970122 4.411980 10.365813 0.000000 11 C 2.487135 4.469429 5.834293 10.043273 1.555770 12 C 3.581008 2.426866 3.601456 10.440342 1.547696 13 C 4.646237 3.295226 4.151502 11.791662 1.531796 14 C 2.990740 5.401144 6.896867 10.057726 2.546041 15 C 1.295568 4.944875 6.472714 8.867892 2.533827 16 C 5.512205 4.080333 4.239031 12.903992 2.561976 17 C 5.450280 3.625337 4.532012 12.157363 2.550762 18 C 1.380407 6.091754 7.842415 6.862884 4.402047 19 C 6.838115 4.971758 4.699927 14.195379 3.854831 20 C 6.787463 4.593969 4.967207 13.508902 3.841881 21 C 6.092457 2.198801 1.321991 12.494311 3.526308 22 C 2.315317 6.488865 7.938753 7.763514 4.758427 23 C 7.360700 5.161069 5.025301 14.443274 4.321192 24 C 2.459639 6.863800 8.777022 5.388013 5.521765 25 C 6.526660 1.322102 1.355286 12.089961 4.072600 26 C 3.738951 8.063264 9.888773 4.831451 6.811540 27 C 2.839508 6.681118 8.776550 4.833391 5.579583 28 C 4.876650 8.952107 10.866446 3.508777 7.915596 29 C 4.223786 7.725790 9.861707 3.509797 6.879830 30 C 5.069494 8.800615 10.853507 2.596070 7.944415 31 C 6.473673 9.958418 12.036897 1.157859 9.274107 32 H 3.328334 4.935348 5.914342 10.939698 2.141181 33 H 3.021865 2.719779 4.205537 9.465236 2.158578 34 H 3.983158 3.302077 3.914871 11.045185 2.200462 35 H 2.745700 5.332777 7.092705 9.261807 2.808156 36 H 4.029909 5.488410 6.788942 11.017037 2.767011 37 H 3.216615 6.408051 7.849733 10.085612 3.494075 38 H 3.793324 2.056056 4.155112 9.725330 1.936520 39 H 5.212226 3.584638 4.916227 11.443649 2.722621 40 H 7.580827 5.773858 5.178965 15.045207 4.715651 41 H 7.524698 5.210715 5.614629 13.910560 4.717539 42 H 6.390489 3.226154 2.154151 13.049831 3.916043 43 H 3.357917 7.318857 8.664996 7.727040 5.768929 44 H 7.261541 2.101835 2.150317 12.339737 4.910938 45 H 4.091766 8.458402 10.125633 5.636079 7.098651 46 H 2.465314 5.913257 8.071579 5.653778 4.793307 47 H 5.842039 9.910705 11.762676 3.486958 8.898065 48 H 4.859231 7.871143 10.070601 3.488245 7.212925 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851140 4.491653 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413632 5.877775 4.268771 2.216169 19 C 4.441950 4.372846 2.449436 4.864488 5.826598 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797958 2.528503 3.431326 6.004331 5.389247 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055960 5.075968 2.789396 5.168416 6.510606 24 C 4.938171 5.557745 7.015991 5.309531 3.584436 25 C 5.598195 3.472856 4.011135 6.515059 6.178056 26 C 6.158348 6.705461 8.313999 6.566650 4.720265 27 C 5.220262 5.804064 7.018260 5.359188 4.124493 28 C 7.352375 7.842401 9.418106 7.639642 5.970766 29 C 6.583369 7.084635 8.291874 6.625579 5.510188 30 C 7.534127 8.006998 9.407913 7.664507 6.299916 31 C 8.917968 9.344195 10.716219 8.976319 7.720202 32 H 1.095213 2.810895 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184318 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166127 3.517013 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446553 2.690523 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568128 4.905857 40 H 5.161321 5.044253 3.425975 5.658814 6.477102 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941255 2.861602 3.750795 6.231775 5.522238 43 H 4.949314 5.355856 7.154965 5.826329 3.494613 44 H 6.457979 4.455881 4.798659 7.242040 7.036863 45 H 6.334392 6.879546 8.581732 6.861455 4.839882 46 H 4.573009 5.191742 6.164969 4.615524 3.722032 47 H 8.290733 8.752527 10.406925 8.609130 6.866845 48 H 7.054401 7.519989 8.542394 6.965643 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398096 4.190177 6.857566 4.126807 4.810238 22 C 6.645747 7.245281 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475048 9.253362 9.116281 25 C 4.530516 4.160751 7.376254 5.128554 4.793543 26 C 9.120739 9.105980 2.508358 10.482701 10.472966 27 C 8.091302 7.513276 2.483405 9.388921 8.886504 28 C 10.315657 10.099421 3.779040 11.669334 11.478151 29 C 9.414264 8.684323 3.762842 10.693711 10.045167 30 C 10.446902 9.911031 4.266838 11.764978 11.284588 31 C 11.800690 11.136589 5.705032 13.103473 12.499014 32 H 2.764787 3.838773 4.315548 3.982447 4.802749 33 H 4.122619 4.471435 3.646385 5.449180 5.723257 34 H 2.942623 4.212122 4.664334 4.231380 5.212359 35 H 4.562684 3.779969 4.065108 5.580955 4.942166 36 H 3.396570 2.952242 5.333823 4.171887 3.800953 37 H 4.583017 4.585398 4.292715 5.540185 5.537589 38 H 3.965333 2.860469 4.912198 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330057 4.696269 7.080700 3.993442 5.207702 43 H 7.560500 8.280085 2.212981 8.906812 9.541345 44 H 5.404995 4.680722 8.118805 5.875282 5.197055 45 H 9.245222 9.498286 2.735605 10.610026 10.839688 46 H 7.320702 6.546647 2.670843 8.573779 7.909265 47 H 11.252723 11.133500 4.656008 12.615138 12.510776 48 H 9.752980 8.767693 4.633069 10.977089 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758936 8.821417 0.000000 24 C 7.918221 2.537393 9.766433 0.000000 25 C 2.090236 7.695713 5.221099 8.150182 0.000000 26 C 9.003340 3.025037 11.070238 1.401045 9.316720 27 C 8.078584 3.766073 9.710872 1.400616 7.961514 28 C 10.076483 4.406672 12.172458 2.421670 10.187069 29 C 9.257042 4.947782 10.945538 2.421382 8.959808 30 C 10.190548 5.204645 12.115774 2.791943 10.024402 31 C 11.451330 6.618714 13.392892 4.230154 11.141236 32 H 4.771637 4.231917 4.832355 5.696926 5.925471 33 H 3.247464 3.810824 6.103121 4.673969 3.887818 34 H 2.644020 4.430029 5.190936 5.953009 4.134143 35 H 6.319814 4.864810 5.706905 4.855061 6.508475 36 H 5.987921 5.799206 4.310922 6.371331 6.459721 37 H 6.876793 4.681369 5.933980 5.332528 7.535317 38 H 3.771931 5.618756 5.064299 5.613398 3.253625 39 H 4.686727 7.215976 3.373129 7.353767 4.248605 40 H 4.576605 8.516307 2.162656 9.981155 5.824612 41 H 5.648945 9.387090 2.140922 9.782585 5.311066 42 H 1.081176 6.848199 4.882650 8.255971 3.151150 43 H 7.545279 1.079838 9.791165 2.941993 8.480722 44 H 3.134362 8.546859 5.754867 8.764131 1.080414 45 H 9.151754 2.730052 11.315508 2.161485 9.687326 46 H 7.431187 4.028048 8.798802 2.145880 7.197829 47 H 10.952624 5.071801 13.167734 3.406368 11.125336 48 H 9.584085 5.889879 11.097354 3.406282 9.060877 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806701 6.148990 8.075956 7.527906 8.390403 33 H 5.777831 4.945366 6.873905 6.188577 7.049719 34 H 6.985791 6.416499 8.216161 7.736859 8.546338 35 H 6.174888 4.652195 7.114088 5.834930 6.967784 36 H 7.647702 6.341391 8.703458 7.575811 8.671488 37 H 6.463137 5.534450 7.556037 6.774801 7.691216 38 H 6.953303 5.251484 7.813084 6.339514 7.545542 39 H 8.744635 6.942997 9.630143 8.022094 9.308765 40 H 11.152237 10.223573 12.387279 11.555187 12.571278 41 H 11.163649 9.422912 12.095394 10.502768 11.794635 42 H 9.271271 8.578419 10.424443 9.811894 10.669307 43 H 2.918957 4.303485 4.249726 5.302156 5.278856 44 H 9.937158 8.431382 10.706453 9.320280 10.423636 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374528 3.334601 0.000000 34 H 9.924496 2.566976 1.782948 0.000000 35 H 8.216359 3.061723 4.256661 4.694777 0.000000 36 H 9.955447 2.505354 4.743357 4.526530 1.777876 37 H 9.003813 2.489528 4.906077 4.832811 1.774883 38 H 8.724912 4.038435 2.560074 3.504351 3.444077 39 H 10.465610 4.291174 4.512845 4.671385 3.443198 40 H 13.936260 4.519374 6.127593 4.697639 6.468639 41 H 12.945122 5.776036 6.578453 6.220292 5.492453 42 H 11.977013 4.679780 3.639205 2.536351 6.705823 43 H 6.621324 5.168724 4.626631 5.191916 5.927367 44 H 11.451994 6.865452 4.777050 5.185850 7.122933 45 H 4.587883 6.828336 5.988027 6.993156 6.630793 46 H 4.602633 5.585729 4.437684 5.914279 3.810972 47 H 2.673017 8.952835 7.771425 9.058217 8.129097 48 H 2.673021 8.063406 6.671884 8.275751 6.063586 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797244 0.000000 39 H 3.077624 4.621776 2.399864 0.000000 40 H 4.995299 6.212453 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735084 2.503623 4.296627 42 H 6.210642 6.993527 4.582496 5.349876 4.205962 43 H 6.844190 5.659185 6.596721 8.270927 9.355822 44 H 7.145230 8.296221 3.771416 4.611071 6.599769 45 H 7.949034 6.662826 7.476490 9.249033 11.191681 46 H 5.522664 4.943134 4.327209 5.919784 9.460108 47 H 9.684752 8.462130 8.848607 10.690278 13.295989 48 H 7.829894 7.198185 6.429635 8.000166 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429067 7.498158 0.000000 44 H 5.515661 4.167306 9.335137 0.000000 45 H 11.601649 9.297576 2.271420 10.387059 0.000000 46 H 8.400221 7.998494 4.771073 7.636412 4.294261 47 H 13.148883 11.253810 4.707471 11.655042 2.462724 48 H 10.447389 10.229888 6.321820 9.306445 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469771882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000367 -0.000003196 -0.000001879 2 9 0.000000139 -0.000002429 -0.000000614 3 9 -0.000000214 0.000001216 -0.000000330 4 8 -0.000000156 0.000001242 0.000000504 5 7 -0.000000030 -0.000001192 0.000002879 6 7 0.000000185 -0.000000226 -0.000001350 7 7 -0.000000326 0.000000271 0.000003891 8 7 0.000000024 -0.000000776 0.000004767 9 7 -0.000000174 0.000002793 0.000000080 10 6 0.000000053 -0.000000119 0.000000208 11 6 0.000000066 -0.000000443 -0.000001630 12 6 0.000000194 -0.000001293 0.000001398 13 6 -0.000000117 0.000000332 -0.000000232 14 6 0.000000084 0.000001051 -0.000002775 15 6 0.000000228 -0.000001032 -0.000001588 16 6 0.000000141 -0.000000864 -0.000000270 17 6 -0.000000177 0.000001903 0.000000252 18 6 0.000000033 -0.000001181 -0.000001422 19 6 0.000000046 -0.000000633 -0.000000473 20 6 -0.000000230 0.000002244 0.000000120 21 6 0.000000073 -0.000002266 0.000003217 22 6 0.000000409 -0.000002701 -0.000001509 23 6 0.000000110 0.000000979 -0.000000170 24 6 -0.000000037 -0.000000264 -0.000001079 25 6 -0.000000715 0.000000068 0.000004660 26 6 0.000000303 -0.000001123 -0.000001189 27 6 -0.000000118 0.000001292 -0.000000553 28 6 0.000000204 -0.000000312 -0.000001029 29 6 -0.000000151 0.000002106 -0.000000176 30 6 -0.000000027 0.000001265 -0.000000392 31 6 -0.000000375 0.000001996 -0.000000065 32 1 0.000000328 -0.000001394 -0.000002184 33 1 0.000000014 -0.000001409 0.000001597 34 1 0.000000188 -0.000002558 0.000000744 35 1 -0.000000007 0.000002009 -0.000002429 36 1 0.000000068 0.000001505 -0.000002874 37 1 0.000000201 0.000000683 -0.000004047 38 1 -0.000000268 0.000001575 0.000001699 39 1 -0.000000271 0.000002871 0.000000458 40 1 0.000000196 -0.000001617 -0.000000674 41 1 -0.000000329 0.000003441 0.000000297 42 1 0.000000074 -0.000003130 0.000002936 43 1 0.000000432 -0.000003677 -0.000001607 44 1 -0.000000440 0.000001024 0.000005812 45 1 0.000000340 -0.000002354 -0.000001739 46 1 -0.000000124 0.000001949 -0.000000290 47 1 0.000000132 -0.000000977 -0.000001188 48 1 -0.000000347 0.000003354 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000061 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.41D-11 DEPred=-2.74D-11 R=-5.14D-01 Trust test=-5.14D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.16937225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 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 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.789100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560141 2.612004 2 9 0 -3.552211 -0.911026 1.745665 3 9 0 -6.943076 -0.983047 -1.477799 4 8 0 -0.785012 0.298128 -1.230234 5 7 0 -2.192983 2.003646 0.779009 6 7 0 1.566531 -1.041454 0.239808 7 7 0 -1.985876 2.739943 -0.332050 8 7 0 -3.815940 3.469118 0.763765 9 7 0 8.688777 0.796591 -1.724852 10 6 0 -1.505401 -0.183545 -0.122292 11 6 0 -0.868996 -1.543430 0.285287 12 6 0 -1.379012 0.831676 1.039050 13 6 0 -2.976902 -0.398788 -0.489386 14 6 0 -0.780943 -2.493038 -0.912053 15 6 0 0.495679 -1.356662 0.897391 16 6 0 -3.934028 -0.757211 0.457712 17 6 0 -3.423582 -0.245662 -1.802504 18 6 0 2.664846 -0.936503 1.069395 19 6 0 -5.270649 -0.959323 0.161968 20 6 0 -4.756602 -0.439923 -2.153059 21 6 0 -3.293473 2.441140 1.410257 22 6 0 2.410086 -1.179608 2.391556 23 6 0 -5.655598 -0.793383 -1.159916 24 6 0 3.969121 -0.574430 0.483277 25 6 0 -2.982712 3.607688 -0.296107 26 6 0 5.153933 -0.668090 1.225150 27 6 0 4.027191 -0.127031 -0.842690 28 6 0 6.370080 -0.314345 0.662822 29 6 0 5.239207 0.227694 -1.415819 30 6 0 6.414215 0.136007 -0.662036 31 6 0 7.674196 0.501961 -1.251084 32 1 0 -1.523722 -1.975474 1.049592 33 1 0 -0.333118 1.138595 1.117531 34 1 0 -1.706388 0.406862 1.987935 35 1 0 -0.117201 -2.072672 -1.668201 36 1 0 -1.769029 -2.648665 -1.351124 37 1 0 -0.384584 -3.459320 -0.593063 38 1 0 -1.019294 1.235602 -1.346968 39 1 0 -2.698138 0.024333 -2.560904 40 1 0 -5.980149 -1.232954 0.932577 41 1 0 -5.100875 -0.322034 -3.173286 42 1 0 -3.660533 1.989050 2.321203 43 1 0 3.088548 -1.148517 3.231064 44 1 0 -3.105057 4.364406 -1.057489 45 1 0 5.132290 -1.031846 2.246748 46 1 0 3.108892 -0.059870 -1.414099 47 1 0 7.285560 -0.389901 1.238608 48 1 0 5.282076 0.576270 -2.441581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733000 4.679089 0.000000 4 O 4.536153 4.239743 6.294795 0.000000 5 N 4.972942 3.358160 6.047884 2.988015 0.000000 6 N 2.561388 5.337241 8.681417 3.079815 4.867990 7 N 5.886523 4.483289 6.304540 2.865532 1.348880 8 N 7.040632 4.496592 5.884332 4.818478 2.186739 9 N 9.346851 12.837532 15.734769 9.499778 11.231162 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349563 2.386460 3.818173 12 C 3.568453 2.873866 6.370758 2.405652 1.450408 13 C 4.986781 2.364069 4.129026 2.416387 2.827551 14 C 3.954429 4.152850 6.369617 2.809246 5.007367 15 C 1.745486 4.159756 7.817684 2.984173 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253781 9.939946 4.325982 5.685710 19 C 6.529116 2.337405 2.342309 4.862134 4.316475 20 C 7.368811 4.107621 2.351941 4.143652 4.597847 21 C 5.815141 3.378825 5.778021 4.225763 1.341996 22 C 1.715946 6.003191 10.123843 5.050715 5.824231 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633961 11.094541 5.128280 6.686214 25 C 7.007678 4.991186 6.177033 4.081136 2.086264 26 C 4.701166 8.725073 12.399305 6.498735 7.830351 27 C 4.971839 8.047457 11.021928 4.846468 6.772021 28 C 6.076208 9.999022 13.500724 7.426583 8.872014 29 C 6.289648 9.411732 12.242457 6.027489 7.950392 30 C 6.757451 10.306452 13.428886 7.223434 8.924604 31 C 8.191465 11.705095 14.694260 8.461689 10.185163 32 H 2.791066 2.394230 6.061519 3.303417 4.044072 33 H 3.270003 3.867564 7.411386 2.534284 2.078944 34 H 3.209290 2.280917 6.431645 3.349234 2.061067 35 H 4.397431 4.980281 6.914918 2.501694 5.187877 36 H 4.821212 3.973567 5.437011 3.109098 5.134316 37 H 3.894857 4.690129 7.066010 3.832067 5.915816 38 H 5.159959 4.537406 6.326983 0.973331 2.547001 39 H 6.416323 4.488973 4.495267 2.346422 3.915083 40 H 6.945644 2.580627 2.607604 5.831930 4.984154 41 H 8.321792 5.190506 2.589462 4.773544 5.430033 42 H 5.669826 2.958617 5.834455 4.872427 2.128915 43 H 2.452486 6.809000 11.083061 6.082797 6.621425 44 H 7.964804 5.990643 6.595628 4.684770 3.126946 45 H 4.427669 8.699784 12.636815 6.990901 8.064000 46 H 4.900801 7.421514 10.094472 3.914647 6.097352 47 H 6.778662 10.862134 14.497751 8.467745 9.786883 48 H 7.115444 9.888868 12.361824 6.193083 8.263541 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613454 10.939138 13.027031 0.000000 10 C 3.209968 2.970124 4.411987 10.365816 0.000000 11 C 2.487135 4.469430 5.834299 10.043275 1.555769 12 C 3.581010 2.426867 3.601457 10.440342 1.547696 13 C 4.646238 3.295226 4.151513 11.791665 1.531796 14 C 2.990738 5.401145 6.896874 10.057728 2.546041 15 C 1.295568 4.944878 6.472716 8.867892 2.533827 16 C 5.512208 4.080332 4.239041 12.903995 2.561977 17 C 5.450281 3.625337 4.532027 12.157367 2.550762 18 C 1.380407 6.091758 7.842415 6.862884 4.402048 19 C 6.838117 4.971756 4.699939 14.195383 3.854831 20 C 6.787464 4.593968 4.967223 13.508906 3.841881 21 C 6.092459 2.198801 1.321991 12.494308 3.526312 22 C 2.315317 6.488868 7.938750 7.763513 4.758426 23 C 7.360702 5.161067 5.025316 14.443278 4.321192 24 C 2.459640 6.863805 8.777022 5.388012 5.521767 25 C 6.526664 1.322102 1.355286 12.089964 4.072605 26 C 3.738950 8.063277 9.888781 4.831451 6.811543 27 C 2.839510 6.681114 8.776542 4.833391 5.579583 28 C 4.876650 8.952120 10.866452 3.508777 7.915600 29 C 4.223788 7.725787 9.861699 3.509797 6.879831 30 C 5.069495 8.800620 10.853507 2.596070 7.944417 31 C 6.473674 9.958423 12.036895 1.157859 9.274109 32 H 3.328334 4.935350 5.914350 10.939699 2.141181 33 H 3.021867 2.719782 4.205536 9.465236 2.158579 34 H 3.983161 3.302077 3.914870 11.045185 2.200462 35 H 2.745699 5.332777 7.092711 9.261810 2.808155 36 H 4.029907 5.488409 6.788952 11.017040 2.767010 37 H 3.216613 6.408051 7.849740 10.085613 3.494075 38 H 3.793328 2.056060 4.155118 9.725336 1.936520 39 H 5.212226 3.584640 4.916243 11.443653 2.722620 40 H 7.580830 5.773855 5.178975 15.045210 4.715652 41 H 7.524699 5.210714 5.614647 13.910564 4.717539 42 H 6.390490 3.226154 2.154151 13.049826 3.916047 43 H 3.357917 7.318858 8.664990 7.727038 5.768928 44 H 7.261546 2.101835 2.150317 12.339740 4.910942 45 H 4.091764 8.458421 10.125647 5.636078 7.098656 46 H 2.465318 5.913244 8.071564 5.653778 4.793305 47 H 5.842038 9.910723 11.762687 3.486958 8.898069 48 H 4.859234 7.871133 10.070586 3.488245 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851143 4.491655 17 C 3.545276 3.662697 1.395439 3.581500 4.887163 18 C 3.670316 4.413634 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864491 5.826600 20 C 4.719824 4.818157 2.436562 4.643408 6.142647 21 C 4.797962 2.528503 3.431334 6.004336 5.389249 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938172 5.557747 7.015993 5.309531 3.584436 25 C 5.598199 3.472858 4.011140 6.515063 6.178059 26 C 6.158347 6.705468 8.314002 6.566645 4.720264 27 C 5.220265 5.804059 7.018262 5.359194 4.124495 28 C 7.352374 7.842407 9.418110 7.639638 5.970766 29 C 6.583372 7.084631 8.291876 6.625585 5.510190 30 C 7.534129 8.007000 9.407916 7.664508 6.299917 31 C 8.917970 9.344196 10.716222 8.976321 7.720203 32 H 1.095212 2.810897 2.639341 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184318 2.638498 34 H 2.721006 1.089966 2.898344 4.204260 3.024632 35 H 2.159029 4.166126 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761479 3.748616 39 H 3.728866 3.918107 2.132587 3.568123 4.905855 40 H 5.161324 5.044254 3.425975 5.658818 6.477105 41 H 5.600208 5.738212 3.423518 5.337439 6.997305 42 H 4.941259 2.861602 3.750804 6.231781 5.522239 43 H 4.949314 5.355855 7.154965 5.826330 3.494614 44 H 6.457983 4.455883 4.798665 7.242044 7.036866 45 H 6.334389 6.879557 8.581735 6.861445 4.839880 46 H 4.573014 5.191732 6.164969 4.615536 3.722035 47 H 8.290732 8.752536 10.406929 8.609123 6.866844 48 H 7.054405 7.519981 8.542396 6.965652 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398103 4.190187 6.857566 4.126815 4.810249 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744995 1.475048 9.253364 9.116283 25 C 4.530518 4.160758 7.376257 5.128556 4.793550 26 C 9.120743 9.105982 2.508358 10.482704 10.472968 27 C 8.091303 7.513278 2.483405 9.388924 8.886506 28 C 10.315661 10.099425 3.779040 11.669337 11.478154 29 C 9.414266 8.684326 3.762842 10.693713 10.045170 30 C 10.446905 9.911034 4.266838 11.764981 11.284591 31 C 11.800693 11.136592 5.705032 13.103476 12.499018 32 H 2.764790 3.838772 4.315548 3.982449 4.802749 33 H 4.122620 4.471436 3.646387 5.449181 5.723258 34 H 2.942623 4.212122 4.664335 4.231380 5.212359 35 H 4.562687 3.779968 4.065107 5.580958 4.942165 36 H 3.396573 2.952239 5.333822 4.171890 3.800952 37 H 4.583020 4.585396 4.292714 5.540188 5.537588 38 H 3.965331 2.860465 4.912202 5.016832 4.174283 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330067 4.696280 7.080699 3.993454 5.207715 43 H 7.560501 8.280084 2.212981 8.906813 9.541345 44 H 5.404997 4.680730 8.118808 5.875284 5.197062 45 H 9.245226 9.498288 2.735605 10.610029 10.839689 46 H 7.320703 6.546648 2.670844 8.573781 7.909267 47 H 11.252728 11.133503 4.656008 12.615141 12.510778 48 H 9.752982 8.767695 4.633069 10.977091 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758945 8.821417 0.000000 24 C 7.918221 2.537393 9.766435 0.000000 25 C 2.090236 7.695714 5.221103 8.150186 0.000000 26 C 9.003346 3.025037 11.070240 1.401045 9.316732 27 C 8.078576 3.766072 9.710874 1.400616 7.961509 28 C 10.076488 4.406672 12.172461 2.421670 10.187081 29 C 9.257034 4.947781 10.945541 2.421381 8.959803 30 C 10.190547 5.204644 12.115777 2.791943 10.024406 31 C 11.451327 6.618712 13.392895 4.230154 11.141239 32 H 4.771643 4.231917 4.832356 5.696926 5.925475 33 H 3.247462 3.810824 6.103122 4.673970 3.887820 34 H 2.644019 4.430029 5.190936 5.953010 4.134143 35 H 6.319818 4.864810 5.706906 4.855061 6.508478 36 H 5.987927 5.799206 4.310923 6.371330 6.459725 37 H 6.876798 4.681369 5.933982 5.332527 7.535320 38 H 3.771935 5.618759 5.064295 5.613404 3.253630 39 H 4.686736 7.215975 3.373129 7.353768 4.248614 40 H 4.576612 8.516309 2.162656 9.981157 5.824613 41 H 5.648955 9.387089 2.140922 9.782586 5.311072 42 H 1.081176 6.848194 4.882663 8.255969 3.151150 43 H 7.545274 1.079838 9.791165 2.941992 8.480720 44 H 3.134362 8.546860 5.754871 8.764135 1.080414 45 H 9.151766 2.730054 11.315510 2.161485 9.687345 46 H 7.431172 4.028047 8.798804 2.145881 7.197814 47 H 10.952634 5.071802 13.167737 3.406368 11.125353 48 H 9.584072 5.889877 11.097358 3.406282 9.060865 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148993 8.075955 7.527909 8.390403 33 H 5.777839 4.945359 6.873912 6.188572 7.049720 34 H 6.985797 6.416495 8.216167 7.736856 8.546339 35 H 6.174883 4.652201 7.114085 5.834937 6.967785 36 H 7.647697 6.341397 8.703455 7.575817 8.671489 37 H 6.463128 5.534458 7.556031 6.774808 7.691216 38 H 6.953314 5.251484 7.813095 6.339516 7.545549 39 H 8.744637 6.942998 9.630145 8.022096 9.308767 40 H 11.152240 10.223576 12.387283 11.555190 12.571281 41 H 11.163650 9.422914 12.095396 10.502771 11.794638 42 H 9.271275 8.578410 10.424445 9.811885 10.669304 43 H 2.918958 4.303482 4.249726 5.302152 5.278854 44 H 9.937172 8.431377 10.706466 9.320276 10.423641 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374528 3.334603 0.000000 34 H 9.924497 2.566979 1.782948 0.000000 35 H 8.216361 3.061722 4.256660 4.694777 0.000000 36 H 9.955448 2.505353 4.743357 4.526531 1.777876 37 H 9.003814 2.489527 4.906078 4.832812 1.774883 38 H 8.724918 4.038434 2.560079 3.504352 3.444073 39 H 10.465614 4.291172 4.512846 4.671384 3.443194 40 H 13.936263 4.519377 6.127594 4.697639 6.468642 41 H 12.945125 5.776035 6.578454 6.220292 5.492451 42 H 11.977009 4.679787 3.639201 2.536350 6.705828 43 H 6.621321 5.168724 4.626629 5.191915 5.927367 44 H 11.451998 6.865457 4.777051 5.185850 7.122937 45 H 4.587883 6.828332 5.988041 6.993167 6.630784 46 H 4.602632 5.585734 4.437669 5.914271 3.810986 47 H 2.673017 8.952833 7.771436 9.058225 8.129092 48 H 2.673021 8.063409 6.671874 8.275744 6.063597 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797241 0.000000 39 H 3.077618 4.621771 2.399860 0.000000 40 H 4.995303 6.212457 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735079 2.503623 4.296627 42 H 6.210650 6.993534 4.582499 5.349886 4.205973 43 H 6.844190 5.659187 6.596723 8.270925 9.355823 44 H 7.145234 8.296225 3.771422 4.611081 6.599770 45 H 7.949024 6.662811 7.476503 9.249034 11.191684 46 H 5.522675 4.943150 4.327202 5.919785 9.460110 47 H 9.684746 8.462119 8.848620 10.690281 13.295993 48 H 7.829904 7.198197 6.429632 8.000168 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429066 7.498150 0.000000 44 H 5.515669 4.167306 9.335135 0.000000 45 H 11.601649 9.297585 2.271426 10.387079 0.000000 46 H 8.400223 7.998479 4.771070 7.636397 4.294261 47 H 13.148886 11.253816 4.707472 11.655060 2.462724 48 H 10.447393 10.229874 6.321816 9.306433 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464061393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000003025 -0.000001824 2 9 0.000000323 -0.000002427 -0.000000578 3 9 -0.000000022 0.000001246 -0.000000286 4 8 -0.000000173 0.000001541 0.000000636 5 7 -0.000000072 -0.000001077 0.000002663 6 7 0.000000004 -0.000000123 -0.000001316 7 7 -0.000000282 0.000000154 0.000003501 8 7 -0.000000440 -0.000001623 0.000004654 9 7 -0.000000301 0.000002711 0.000000107 10 6 -0.000000025 0.000000060 -0.000000031 11 6 0.000000154 -0.000000395 -0.000001660 12 6 -0.000000017 -0.000001452 0.000001229 13 6 -0.000000028 0.000000362 0.000000112 14 6 0.000000084 0.000001002 -0.000002848 15 6 0.000000257 -0.000001168 -0.000001644 16 6 0.000000085 -0.000000853 -0.000000412 17 6 -0.000000201 0.000001918 0.000000173 18 6 0.000000201 -0.000001074 -0.000001268 19 6 0.000000114 -0.000000626 -0.000000464 20 6 -0.000000202 0.000002221 0.000000112 21 6 -0.000000055 -0.000001834 0.000003689 22 6 0.000000354 -0.000002854 -0.000001570 23 6 -0.000000195 0.000000936 -0.000000213 24 6 0.000000171 -0.000000294 -0.000000976 25 6 0.000000106 0.000000239 0.000004985 26 6 0.000000175 -0.000001102 -0.000001292 27 6 -0.000000066 0.000001327 -0.000000510 28 6 0.000000024 -0.000000281 -0.000001030 29 6 -0.000000091 0.000002051 -0.000000159 30 6 -0.000000041 0.000001307 -0.000000506 31 6 -0.000000243 0.000002070 -0.000000075 32 1 0.000000228 -0.000001427 -0.000002062 33 1 0.000000029 -0.000001390 0.000001502 34 1 0.000000182 -0.000002589 0.000000829 35 1 -0.000000041 0.000001988 -0.000002366 36 1 0.000000049 0.000001469 -0.000002905 37 1 0.000000194 0.000000668 -0.000004038 38 1 -0.000000208 0.000001520 0.000001748 39 1 -0.000000311 0.000002875 0.000000447 40 1 0.000000198 -0.000001613 -0.000000724 41 1 -0.000000341 0.000003443 0.000000292 42 1 0.000000097 -0.000003122 0.000002936 43 1 0.000000440 -0.000003720 -0.000001638 44 1 -0.000000484 0.000001033 0.000005731 45 1 0.000000310 -0.000002329 -0.000001689 46 1 -0.000000195 0.000001889 -0.000000328 47 1 0.000000156 -0.000000940 -0.000001155 48 1 -0.000000325 0.000003307 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005731 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000062 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= -4.59D-11 DEPred=-5.79D-12 R= 7.93D+00 Trust test= 7.93D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.65397198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 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0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.126111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560151 2.612001 2 9 0 -3.552210 -0.911041 1.745658 3 9 0 -6.943071 -0.983037 -1.477812 4 8 0 -0.785008 0.298143 -1.230224 5 7 0 -2.192987 2.003642 0.779027 6 7 0 1.566532 -1.041451 0.239808 7 7 0 -1.985872 2.739950 -0.332024 8 7 0 -3.815955 3.469100 0.763776 9 7 0 8.688776 0.796574 -1.724867 10 6 0 -1.505400 -0.183539 -0.122288 11 6 0 -0.868995 -1.543426 0.285283 12 6 0 -1.379015 0.831672 1.039062 13 6 0 -2.976900 -0.398780 -0.489387 14 6 0 -0.780942 -2.493030 -0.912062 15 6 0 0.495679 -1.356663 0.897389 16 6 0 -3.934027 -0.757215 0.457706 17 6 0 -3.423578 -0.245643 -1.802504 18 6 0 2.664847 -0.936503 1.069395 19 6 0 -5.270647 -0.959326 0.161958 20 6 0 -4.756597 -0.439903 -2.153063 21 6 0 -3.293486 2.441123 1.410266 22 6 0 2.410088 -1.179618 2.391554 23 6 0 -5.655595 -0.793374 -1.159925 24 6 0 3.969122 -0.574431 0.483276 25 6 0 -2.982712 3.607689 -0.296083 26 6 0 5.153927 -0.668027 1.225168 27 6 0 4.027199 -0.127097 -0.842713 28 6 0 6.370073 -0.314285 0.662836 29 6 0 5.239215 0.227623 -1.415846 30 6 0 6.414216 0.135999 -0.662045 31 6 0 7.674196 0.501948 -1.251096 32 1 0 -1.523722 -1.975474 1.049586 33 1 0 -0.333122 1.138592 1.117548 34 1 0 -1.706392 0.406850 1.987943 35 1 0 -0.117202 -2.072659 -1.668208 36 1 0 -1.769028 -2.648656 -1.351132 37 1 0 -0.384582 -3.459312 -0.593076 38 1 0 -1.019287 1.235620 -1.346948 39 1 0 -2.698134 0.024362 -2.560900 40 1 0 -5.980147 -1.232966 0.932563 41 1 0 -5.100869 -0.322004 -3.173289 42 1 0 -3.660555 1.989021 2.321204 43 1 0 3.088549 -1.148538 3.231062 44 1 0 -3.105055 4.364412 -1.057461 45 1 0 5.132280 -1.031725 2.246786 46 1 0 3.108906 -0.059984 -1.414137 47 1 0 7.285547 -0.389791 1.238638 48 1 0 5.282089 0.576147 -2.441626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536151 4.239742 6.294797 0.000000 5 N 4.972941 3.358161 6.047882 2.988013 0.000000 6 N 2.561387 5.337238 8.681415 3.079813 4.867990 7 N 5.886518 4.483293 6.304545 2.865529 1.348880 8 N 7.040633 4.496587 5.884309 4.818468 2.186738 9 N 9.346854 12.837532 15.734761 9.499773 11.231174 10 C 3.803260 2.864946 5.660822 1.406593 2.463515 11 C 2.835445 3.119655 6.349562 2.386461 3.818171 12 C 3.568452 2.873866 6.370757 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827548 14 C 3.954430 4.152841 6.369614 2.809251 5.007366 15 C 1.745486 4.159753 7.817684 2.984171 4.305181 16 C 5.219139 1.352135 3.584909 3.725481 3.279756 17 C 6.216645 3.612307 3.610541 2.754135 3.638398 18 C 2.535675 6.253781 9.939945 4.325979 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316474 20 C 7.368813 4.107621 2.351941 4.143654 4.597844 21 C 5.815144 3.378821 5.778005 4.225756 1.341996 22 C 1.715946 6.003192 10.123844 5.050712 5.824233 23 C 7.474331 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633961 11.094538 5.128277 6.686218 25 C 7.007676 4.991188 6.177029 4.081130 2.086263 26 C 4.701167 8.725066 12.399302 6.498721 7.830325 27 C 4.971842 8.047464 11.021924 4.846476 6.772061 28 C 6.076209 9.999016 13.500719 7.426569 8.871994 29 C 6.289650 9.411738 12.242452 6.027494 7.950430 30 C 6.757454 10.306453 13.428880 7.223430 8.924612 31 C 8.191467 11.705096 14.694253 8.461684 10.185174 32 H 2.791067 2.394222 6.061519 3.303418 4.044068 33 H 3.270001 3.867563 7.411385 2.534282 2.078943 34 H 3.209291 2.280917 6.431644 3.349234 2.061067 35 H 4.397432 4.980273 6.914913 2.501699 5.187877 36 H 4.821213 3.973557 5.437007 3.109107 5.134316 37 H 3.894856 4.690120 7.066009 3.832071 5.915815 38 H 5.159955 4.537407 6.326988 0.973331 2.546998 39 H 6.416326 4.488972 4.495267 2.346424 3.915078 40 H 6.945646 2.580628 2.607603 5.831931 4.984154 41 H 8.321795 5.190506 2.589462 4.773546 5.430029 42 H 5.669832 2.958607 5.834430 4.872420 2.128915 43 H 2.452485 6.809002 11.083063 6.082796 6.621430 44 H 7.964801 5.990646 6.595626 4.684764 3.126946 45 H 4.427670 8.699773 12.636815 6.990883 8.063950 46 H 4.900803 7.421527 10.094470 3.914670 6.097424 47 H 6.778662 10.862125 14.497745 8.467727 9.786847 48 H 7.115446 9.888879 12.361818 6.193097 8.263601 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613452 10.939143 13.027050 0.000000 10 C 3.209968 2.970123 4.411977 10.365815 0.000000 11 C 2.487135 4.469429 5.834290 10.043272 1.555770 12 C 3.581011 2.426865 3.601456 10.440352 1.547695 13 C 4.646237 3.295228 4.151497 11.791661 1.531796 14 C 2.990739 5.401146 6.896863 10.057719 2.546042 15 C 1.295568 4.944875 6.472714 8.867891 2.533827 16 C 5.512206 4.080336 4.239028 12.903993 2.561976 17 C 5.450280 3.625338 4.532004 12.157359 2.550762 18 C 1.380407 6.091754 7.842419 6.862884 4.402048 19 C 6.838115 4.971761 4.699922 14.195379 3.854831 20 C 6.787463 4.593971 4.967198 13.508897 3.841881 21 C 6.092460 2.198801 1.321991 12.494328 3.526305 22 C 2.315316 6.488864 7.938756 7.763517 4.758427 23 C 7.360700 5.161072 5.025294 14.443271 4.321192 24 C 2.459639 6.863803 8.777029 5.388013 5.521766 25 C 6.526661 1.322102 1.355286 12.089973 4.072600 26 C 3.738955 8.063242 9.888755 4.831451 6.811535 27 C 2.839503 6.681152 8.776588 4.833390 5.579593 28 C 4.876652 8.952090 10.866433 3.508777 7.915592 29 C 4.223783 7.725823 9.861745 3.509797 6.879839 30 C 5.069493 8.800622 10.853521 2.596070 7.944417 31 C 6.473672 9.958426 12.036912 1.157859 9.274108 32 H 3.328334 4.935347 5.914339 10.939696 2.141181 33 H 3.021870 2.719777 4.205538 9.465249 2.158578 34 H 3.983162 3.302077 3.914871 11.045197 2.200462 35 H 2.745701 5.332778 7.092701 9.261801 2.808155 36 H 4.029908 5.488413 6.788938 11.017031 2.767013 37 H 3.216612 6.408052 7.849730 10.085600 3.494075 38 H 3.793323 2.056056 4.155110 9.725332 1.936520 39 H 5.212226 3.584638 4.916219 11.443644 2.722621 40 H 7.580828 5.773862 5.178962 15.045208 4.715651 41 H 7.524698 5.210716 5.614619 13.910553 4.717539 42 H 6.390493 3.226154 2.154151 13.049850 3.916039 43 H 3.357917 7.318857 8.665002 7.727046 5.768930 44 H 7.261542 2.101835 2.150317 12.339747 4.910937 45 H 4.091774 8.458361 10.125594 5.636078 7.098643 46 H 2.465305 5.913320 8.071643 5.653778 4.793324 47 H 5.842043 9.910674 11.762648 3.486958 8.898057 48 H 4.859226 7.871196 10.070659 3.488244 7.212937 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168955 3.064412 1.393396 3.851137 4.491654 17 C 3.545277 3.662696 1.395439 3.581503 4.887163 18 C 3.670317 4.413636 5.877776 4.268771 2.216170 19 C 4.441950 4.372846 2.449436 4.864485 5.826599 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797956 2.528503 3.431321 6.004328 5.389248 22 C 3.914220 4.497980 6.158666 4.777196 2.434920 23 C 5.055961 5.075968 2.789397 5.168414 6.510607 24 C 4.938171 5.557751 7.015992 5.309529 3.584436 25 C 5.598194 3.472856 4.011134 6.515059 6.178056 26 C 6.158352 6.705450 8.313996 6.566663 4.720268 27 C 5.220257 5.804091 7.018266 5.359167 4.124490 28 C 7.352377 7.842393 9.418103 7.639650 5.970768 29 C 6.583365 7.084660 8.291878 6.625560 5.510186 30 C 7.534126 8.007007 9.407914 7.664502 6.299916 31 C 8.917967 9.344205 10.716219 8.976313 7.720202 32 H 1.095213 2.810893 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184320 2.638499 34 H 2.721004 1.089966 2.898343 4.204258 3.024633 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723504 38 H 3.226432 2.446553 2.690524 3.761484 3.748613 39 H 3.728869 3.918105 2.132587 3.568130 4.905857 40 H 5.161321 5.044253 3.425975 5.658810 6.477103 41 H 5.600210 5.738211 3.423518 5.337441 6.997306 42 H 4.941251 2.861602 3.750787 6.231770 5.522240 43 H 4.949314 5.355859 7.154966 5.826328 3.494613 44 H 6.457978 4.455881 4.798660 7.242041 7.036862 45 H 6.334401 6.879521 8.581727 6.861481 4.839888 46 H 4.573000 5.191788 6.164979 4.615486 3.722026 47 H 8.290737 8.752511 10.406919 8.609145 6.866848 48 H 7.054393 7.520026 8.542401 6.965613 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398092 4.190171 6.857572 4.126802 4.810231 22 C 6.645749 7.245281 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744993 1.475048 9.253363 9.116280 25 C 4.530517 4.160749 7.376255 5.128555 4.793542 26 C 9.120737 9.105976 2.508359 10.482700 10.472964 27 C 8.091308 7.513278 2.483405 9.388925 8.886504 28 C 10.315655 10.099417 3.779041 11.669332 11.478147 29 C 9.414269 8.684323 3.762843 10.693713 10.045165 30 C 10.446903 9.911029 4.266838 11.764979 11.284585 31 C 11.800692 11.136586 5.705032 13.103473 12.499010 32 H 2.764787 3.838774 4.315549 3.982447 4.802752 33 H 4.122619 4.471435 3.646389 5.449180 5.723257 34 H 2.942623 4.212121 4.664339 4.231379 5.212358 35 H 4.562680 3.779967 4.065109 5.580951 4.942162 36 H 3.396566 2.952244 5.333823 4.171883 3.800954 37 H 4.583015 4.585399 4.292713 5.540184 5.537591 38 H 3.965334 2.860470 4.912196 5.016836 4.174289 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330049 4.696259 7.080708 3.993431 5.207691 43 H 7.560503 8.280085 2.212982 8.906815 9.541346 44 H 5.404997 4.680722 8.118805 5.875284 5.197055 45 H 9.245219 9.498283 2.735606 10.610025 10.839687 46 H 7.320712 6.546651 2.670843 8.573785 7.909266 47 H 11.252719 11.133494 4.656008 12.615135 12.510771 48 H 9.752988 8.767694 4.633069 10.977093 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758929 8.821418 0.000000 24 C 7.918230 2.537394 9.766433 0.000000 25 C 2.090236 7.695713 5.221099 8.150186 0.000000 26 C 9.003325 3.025035 11.070236 1.401045 9.316697 27 C 8.078621 3.766077 9.710873 1.400617 7.961551 28 C 10.076473 4.406672 12.172456 2.421670 10.187051 29 C 9.257078 4.947786 10.945538 2.421382 8.959844 30 C 10.190562 5.204648 12.115772 2.791944 10.024411 31 C 11.451345 6.618716 13.392890 4.230154 11.141246 32 H 4.771634 4.231917 4.832357 5.696926 5.925470 33 H 3.247465 3.810825 6.103121 4.673976 3.887817 34 H 2.644021 4.430033 5.190935 5.953016 4.134143 35 H 6.319811 4.864810 5.706901 4.855060 6.508474 36 H 5.987917 5.799206 4.310920 6.371329 6.459723 37 H 6.876790 4.681367 5.933981 5.332524 7.535316 38 H 3.771930 5.618753 5.064301 5.613397 3.253624 39 H 4.686720 7.215976 3.373129 7.353765 4.248602 40 H 4.576601 8.516311 2.162656 9.981157 5.824614 41 H 5.648937 9.387090 2.140922 9.782583 5.311063 42 H 1.081176 6.848206 4.882639 8.255982 3.151150 43 H 7.545286 1.079838 9.791167 2.941996 8.480724 44 H 3.134362 8.546858 5.754868 8.764133 1.080414 45 H 9.151720 2.730047 11.315508 2.161486 9.687283 46 H 7.431246 4.028053 8.798804 2.145880 7.197894 47 H 10.952602 5.071799 13.167731 3.406368 11.125303 48 H 9.584138 5.889884 11.097354 3.406282 9.060935 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148985 8.075960 7.527902 8.390402 33 H 5.777816 4.945401 6.873896 6.188609 7.049731 34 H 6.985783 6.416525 8.216157 7.736883 8.546348 35 H 6.174901 4.652173 7.114097 5.834910 6.967779 36 H 7.647714 6.341373 8.703467 7.575793 8.671484 37 H 6.463154 5.534418 7.556048 6.774771 7.691206 38 H 6.953288 5.251502 7.813071 6.339531 7.545543 39 H 8.744631 6.942997 9.630137 8.022092 9.308761 40 H 11.152237 10.223578 12.387279 11.555191 12.571280 41 H 11.163646 9.422909 12.095389 10.502763 11.794630 42 H 9.271261 8.578455 10.424438 9.811930 10.669323 43 H 2.918953 4.303493 4.249725 5.302164 5.278861 44 H 9.937133 8.431419 10.706432 9.320317 10.423644 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374540 3.334599 0.000000 34 H 9.924508 2.566973 1.782948 0.000000 35 H 8.216353 3.061723 4.256663 4.694777 0.000000 36 H 9.955441 2.505353 4.743359 4.526529 1.777876 37 H 9.003803 2.489528 4.906078 4.832810 1.774883 38 H 8.724913 4.038435 2.560073 3.504350 3.444078 39 H 10.465606 4.291177 4.512845 4.671384 3.443197 40 H 13.936261 4.519374 6.127593 4.697638 6.468634 41 H 12.945116 5.776039 6.578452 6.220291 5.492450 42 H 11.977031 4.679775 3.639207 2.536351 6.705818 43 H 6.621329 5.168724 4.626634 5.191921 5.927367 44 H 11.452003 6.865451 4.777049 5.185850 7.122932 45 H 4.587883 6.828346 5.987994 6.993135 6.630820 46 H 4.602632 5.585720 4.437743 5.914320 3.810929 47 H 2.673017 8.952841 7.771405 9.058205 8.129114 48 H 2.673021 8.063398 6.671931 8.275785 6.063554 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797245 0.000000 39 H 3.077629 4.621779 2.399865 0.000000 40 H 4.995294 6.212451 5.991679 4.955479 0.000000 41 H 4.453620 6.224434 4.735085 2.503623 4.296627 42 H 6.210634 6.993523 4.582493 5.349868 4.205953 43 H 6.844189 5.659182 6.596719 8.270926 9.355826 44 H 7.145232 8.296222 3.771416 4.611069 6.599772 45 H 7.949058 6.662863 7.476466 9.249029 11.191680 46 H 5.522629 4.943078 4.327248 5.919788 9.460115 47 H 9.684768 8.462152 8.848587 10.690271 13.295987 48 H 7.829865 7.198140 6.429663 8.000166 11.895210 41 42 43 44 45 41 H 0.000000 42 H 6.132275 0.000000 43 H 10.429068 7.498168 0.000000 44 H 5.515660 4.167306 9.335137 0.000000 45 H 11.601649 9.297547 2.271405 10.387013 0.000000 46 H 8.400219 7.998549 4.771084 7.636479 4.294261 47 H 13.148879 11.253792 4.707467 11.655005 2.462723 48 H 10.447384 10.229938 6.321831 9.306506 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468745775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2998 211. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000309 -0.000003200 -0.000001840 2 9 0.000000123 -0.000002419 -0.000000560 3 9 -0.000000218 0.000001218 -0.000000334 4 8 -0.000000153 0.000001158 0.000000467 5 7 0.000000025 -0.000001154 0.000003032 6 7 0.000000239 -0.000000281 -0.000001424 7 7 -0.000000213 0.000000400 0.000003942 8 7 0.000000198 -0.000000559 0.000004925 9 7 -0.000000110 0.000002783 0.000000052 10 6 0.000000113 -0.000000186 0.000000294 11 6 0.000000088 -0.000000506 -0.000001605 12 6 0.000000137 -0.000001325 0.000001411 13 6 -0.000000045 0.000000345 -0.000000311 14 6 0.000000083 0.000001078 -0.000002789 15 6 0.000000213 -0.000000973 -0.000001562 16 6 0.000000107 -0.000000899 -0.000000248 17 6 -0.000000223 0.000001921 0.000000204 18 6 0.000000070 -0.000001160 -0.000001510 19 6 -0.000000035 -0.000000638 -0.000000510 20 6 -0.000000250 0.000002247 0.000000148 21 6 -0.000000040 -0.000002407 0.000003037 22 6 0.000000385 -0.000002675 -0.000001495 23 6 0.000000206 0.000000986 -0.000000155 24 6 -0.000000067 -0.000000230 -0.000001112 25 6 -0.000001006 -0.000000071 0.000004493 26 6 0.000000235 -0.000001165 -0.000001130 27 6 -0.000000162 0.000001279 -0.000000481 28 6 0.000000263 -0.000000327 -0.000000984 29 6 -0.000000227 0.000002132 -0.000000215 30 6 -0.000000021 0.000001242 -0.000000379 31 6 -0.000000380 0.000002043 -0.000000071 32 1 0.000000360 -0.000001395 -0.000002231 33 1 0.000000003 -0.000001412 0.000001591 34 1 0.000000209 -0.000002554 0.000000750 35 1 -0.000000012 0.000001994 -0.000002430 36 1 0.000000069 0.000001518 -0.000002868 37 1 0.000000197 0.000000691 -0.000004050 38 1 -0.000000284 0.000001594 0.000001705 39 1 -0.000000260 0.000002870 0.000000458 40 1 0.000000215 -0.000001620 -0.000000663 41 1 -0.000000319 0.000003435 0.000000309 42 1 0.000000106 -0.000003099 0.000002931 43 1 0.000000457 -0.000003664 -0.000001603 44 1 -0.000000420 0.000001032 0.000005821 45 1 0.000000336 -0.000002370 -0.000001781 46 1 -0.000000103 0.000001954 -0.000000283 47 1 0.000000153 -0.000000986 -0.000001177 48 1 -0.000000351 0.000003357 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005821 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000088 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= 5.18D-11 DEPred=-3.13D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.03350882D-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= 2.52095626D-03 Quartic linear search produced a step of -0.84873. Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 0.00000 -0.00000 2.16011 A42 2.12729 0.00000 -0.00000 0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 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2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.08815 0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 -0.00001 -0.00000 -0.00001 3.12610 D5 -2.89203 -0.00000 -0.00000 -0.00000 -0.00001 -2.89204 D6 -0.81315 -0.00000 -0.00000 -0.00000 -0.00001 -0.81316 D7 1.30980 0.00000 -0.00000 -0.00000 -0.00001 1.30980 D8 3.02886 -0.00000 0.00000 0.00000 0.00001 3.02886 D9 0.01459 -0.00000 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-3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.306223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560122 2.612010 2 9 0 -3.552214 -0.911034 1.745660 3 9 0 -6.943070 -0.983049 -1.477815 4 8 0 -0.785007 0.298135 -1.230226 5 7 0 -2.192990 2.003644 0.779016 6 7 0 1.566533 -1.041455 0.239810 7 7 0 -1.985881 2.739944 -0.332040 8 7 0 -3.815950 3.469111 0.763771 9 7 0 8.688778 0.796572 -1.724865 10 6 0 -1.505401 -0.183542 -0.122288 11 6 0 -0.868995 -1.543427 0.285291 12 6 0 -1.379018 0.831675 1.039057 13 6 0 -2.976900 -0.398786 -0.489387 14 6 0 -0.780941 -2.493036 -0.912050 15 6 0 0.495680 -1.356658 0.897394 16 6 0 -3.934028 -0.757215 0.457707 17 6 0 -3.423576 -0.245657 -1.802506 18 6 0 2.664847 -0.936497 1.069396 19 6 0 -5.270648 -0.959328 0.161958 20 6 0 -4.756595 -0.439919 -2.153066 21 6 0 -3.293482 2.441134 1.410263 22 6 0 2.410087 -1.179592 2.391559 23 6 0 -5.655594 -0.793383 -1.159926 24 6 0 3.969122 -0.574429 0.483276 25 6 0 -2.982717 3.607688 -0.296097 26 6 0 5.153935 -0.668086 1.225148 27 6 0 4.027192 -0.127037 -0.842694 28 6 0 6.370082 -0.314345 0.662817 29 6 0 5.239208 0.227682 -1.415826 30 6 0 6.414216 0.135998 -0.662043 31 6 0 7.674197 0.501947 -1.251094 32 1 0 -1.523721 -1.975472 1.049596 33 1 0 -0.333125 1.138596 1.117544 34 1 0 -1.706396 0.406857 1.987940 35 1 0 -0.117199 -2.072669 -1.668197 36 1 0 -1.769027 -2.648664 -1.351120 37 1 0 -0.384581 -3.459317 -0.593059 38 1 0 -1.019293 1.235608 -1.346958 39 1 0 -2.698131 0.024342 -2.560903 40 1 0 -5.980150 -1.232963 0.932564 41 1 0 -5.100865 -0.322027 -3.173293 42 1 0 -3.660545 1.989040 2.321206 43 1 0 3.088547 -1.148495 3.231067 44 1 0 -3.105061 4.364408 -1.057478 45 1 0 5.132292 -1.031836 2.246748 46 1 0 3.108893 -0.059879 -1.414103 47 1 0 7.285562 -0.389898 1.238604 48 1 0 5.282077 0.576251 -2.441590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536143 4.239743 6.294796 0.000000 5 N 4.972930 3.358160 6.047882 2.988014 0.000000 6 N 2.561387 5.337243 8.681416 3.079813 4.867996 7 N 5.886509 4.483289 6.304538 2.865531 1.348880 8 N 7.040620 4.496592 5.884328 4.818478 2.186739 9 N 9.346852 12.837537 15.734762 9.499775 11.231176 10 C 3.803254 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818172 12 C 3.568441 2.873866 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954434 4.152843 6.369614 2.809250 5.007366 15 C 1.745486 4.159757 7.817685 2.984169 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279755 17 C 6.216641 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253785 9.939945 4.325976 5.685712 19 C 6.529119 2.337405 2.342309 4.862135 4.316473 20 C 7.368811 4.107621 2.351941 4.143654 4.597845 21 C 5.815130 3.378826 5.778020 4.225763 1.341996 22 C 1.715946 6.003194 10.123844 5.050706 5.824226 23 C 7.474331 3.588939 1.339634 4.991890 4.855150 24 C 3.982023 7.633965 11.094538 5.128275 6.686221 25 C 7.007665 4.991188 6.177032 4.081136 2.086264 26 C 4.701167 8.725078 12.399303 6.498729 7.830356 27 C 4.971839 8.047461 11.021923 4.846464 6.772032 28 C 6.076209 9.999027 13.500721 7.426577 8.872022 29 C 6.289647 9.411736 12.242451 6.027486 7.950405 30 C 6.757452 10.306457 13.428881 7.223430 8.924615 31 C 8.191465 11.705100 14.694254 8.461685 10.185177 32 H 2.791068 2.394226 6.061522 3.303417 4.044069 33 H 3.269987 3.867564 7.411385 2.534283 2.078944 34 H 3.209282 2.280917 6.431644 3.349234 2.061067 35 H 4.397434 4.980276 6.914913 2.501699 5.187879 36 H 4.821217 3.973558 5.437007 3.109105 5.134316 37 H 3.894865 4.690123 7.066008 3.832071 5.915815 38 H 5.159949 4.537406 6.326982 0.973331 2.547001 39 H 6.416320 4.488973 4.495267 2.346424 3.915081 40 H 6.945648 2.580627 2.607603 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773546 5.430031 42 H 5.669818 2.958618 5.834453 4.872427 2.128915 43 H 2.452486 6.809004 11.083063 6.082787 6.621417 44 H 7.964790 5.990644 6.595626 4.684770 3.126946 45 H 4.427670 8.699789 12.636815 6.990894 8.064002 46 H 4.900800 7.421517 10.094466 3.914645 6.097365 47 H 6.778662 10.862139 14.497748 8.467738 9.786890 48 H 7.115443 9.888872 12.361816 6.193082 8.263558 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939150 13.027048 0.000000 10 C 3.209970 2.970123 4.411985 10.365817 0.000000 11 C 2.487135 4.469429 5.834298 10.043273 1.555770 12 C 3.581017 2.426866 3.601457 10.440354 1.547696 13 C 4.646238 3.295224 4.151511 11.791663 1.531796 14 C 2.990736 5.401145 6.896873 10.057721 2.546042 15 C 1.295568 4.944876 6.472716 8.867891 2.533826 16 C 5.512209 4.080331 4.239039 12.903996 2.561977 17 C 5.450279 3.625335 4.532024 12.157360 2.550762 18 C 1.380407 6.091757 7.842417 6.862884 4.402047 19 C 6.838117 4.971754 4.699936 14.195382 3.854831 20 C 6.787462 4.593966 4.967219 13.508898 3.841881 21 C 6.092465 2.198801 1.321991 12.494325 3.526312 22 C 2.315317 6.488859 7.938745 7.763513 4.758423 23 C 7.360701 5.161065 5.025312 14.443272 4.321192 24 C 2.459639 6.863809 8.777029 5.388012 5.521767 25 C 6.526669 1.322102 1.355286 12.089977 4.072604 26 C 3.738950 8.063279 9.888787 4.831451 6.811543 27 C 2.839510 6.681122 8.776553 4.833390 5.579585 28 C 4.876649 8.952125 10.866461 3.508777 7.915600 29 C 4.223788 7.725798 9.861713 3.509797 6.879833 30 C 5.069494 8.800629 10.853520 2.596070 7.944418 31 C 6.473673 9.958433 12.036910 1.157859 9.274110 32 H 3.328334 4.935347 5.914347 10.939697 2.141181 33 H 3.021876 2.719781 4.205535 9.465252 2.158579 34 H 3.983169 3.302077 3.914870 11.045200 2.200462 35 H 2.745696 5.332779 7.092711 9.261803 2.808156 36 H 4.029905 5.488410 6.788950 11.017033 2.767012 37 H 3.216608 6.408052 7.849739 10.085604 3.494075 38 H 3.793329 2.056059 4.155118 9.725338 1.936520 39 H 5.212223 3.584637 4.916239 11.443644 2.722621 40 H 7.580831 5.773855 5.178973 15.045211 4.715652 41 H 7.524696 5.210711 5.614642 13.910553 4.717539 42 H 6.390497 3.226154 2.154151 13.049845 3.916047 43 H 3.357917 7.318846 8.664982 7.727039 5.768924 44 H 7.261549 2.101834 2.150317 12.339753 4.910941 45 H 4.091764 8.458419 10.125650 5.636078 7.098655 46 H 2.465318 5.913255 8.071577 5.653778 4.793306 47 H 5.842038 9.910726 11.762694 3.486958 8.898069 48 H 4.859233 7.871149 10.070604 3.488244 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491656 17 C 3.545277 3.662697 1.395439 3.581501 4.887162 18 C 3.670316 4.413637 5.877775 4.268770 2.216169 19 C 4.441952 4.372846 2.449436 4.864486 5.826601 20 C 4.719825 4.818156 2.436562 4.643408 6.142646 21 C 4.797961 2.528503 3.431333 6.004335 5.389249 22 C 3.914220 4.497974 6.158663 4.777198 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557753 7.015992 5.309528 3.584436 25 C 5.598198 3.472857 4.011139 6.515064 6.178058 26 C 6.158347 6.705474 8.314001 6.566643 4.720264 27 C 5.220264 5.804069 7.018260 5.359189 4.124494 28 C 7.352374 7.842414 9.418108 7.639635 5.970766 29 C 6.583371 7.084643 8.291874 6.625579 5.510189 30 C 7.534128 8.007010 9.407915 7.664503 6.299916 31 C 8.917968 9.344207 10.716220 8.976315 7.720202 32 H 1.095212 2.810894 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638498 34 H 2.721004 1.089966 2.898343 4.204259 3.024634 35 H 2.159029 4.166128 3.517010 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446555 2.690520 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905854 40 H 5.161323 5.044253 3.425975 5.658812 6.477106 41 H 5.600210 5.738212 3.423518 5.337439 6.997305 42 H 4.941258 2.861602 3.750803 6.231779 5.522240 43 H 4.949314 5.355849 7.154963 5.826332 3.494614 44 H 6.457982 4.455882 4.798664 7.242046 7.036864 45 H 6.334389 6.879560 8.581735 6.861445 4.839880 46 H 4.573012 5.191744 6.164968 4.615530 3.722034 47 H 8.290731 8.752542 10.406928 8.609121 6.866844 48 H 7.054403 7.519995 8.542394 6.965645 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767125 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398103 4.190186 6.857570 4.126814 4.810247 22 C 6.645749 7.245278 1.368252 8.000833 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905306 7.744991 1.475048 9.253364 9.116278 25 C 4.530518 4.160757 7.376257 5.128556 4.793548 26 C 9.120745 9.105978 2.508358 10.482706 10.472964 27 C 8.091304 7.513273 2.483405 9.388923 8.886500 28 C 10.315662 10.099420 3.779040 11.669338 11.478149 29 C 9.414267 8.684320 3.762842 10.693712 10.045163 30 C 10.446906 9.911028 4.266838 11.764981 11.284585 31 C 11.800694 11.136586 5.705032 13.103475 12.499010 32 H 2.764790 3.838775 4.315548 3.982451 4.802753 33 H 4.122619 4.471436 3.646390 5.449180 5.723258 34 H 2.942622 4.212121 4.664342 4.231379 5.212357 35 H 4.562682 3.779966 4.065106 5.580952 4.942162 36 H 3.396567 2.952241 5.333821 4.171884 3.800952 37 H 4.583016 4.585397 4.292713 5.540185 5.537589 38 H 3.965330 2.860464 4.912198 5.016831 4.174282 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330066 4.696278 7.080704 3.993452 5.207713 43 H 7.560503 8.280081 2.212981 8.906816 9.541343 44 H 5.404997 4.680728 8.118807 5.875283 5.197060 45 H 9.245228 9.498285 2.735605 10.610031 10.839687 46 H 7.320702 6.546642 2.670843 8.573779 7.909260 47 H 11.252730 11.133499 4.656008 12.615143 12.510774 48 H 9.752982 8.767689 4.633069 10.977089 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758944 8.821418 0.000000 24 C 7.918229 2.537393 9.766433 0.000000 25 C 2.090236 7.695705 5.221102 8.150190 0.000000 26 C 9.003353 3.025038 11.070239 1.401045 9.316734 27 C 8.078588 3.766072 9.710870 1.400616 7.961518 28 C 10.076498 4.406672 12.172458 2.421670 10.187085 29 C 9.257049 4.947781 10.945536 2.421382 8.959815 30 C 10.190560 5.204644 12.115773 2.791943 10.024415 31 C 11.451343 6.618713 13.392890 4.230154 11.141250 32 H 4.771640 4.231918 4.832359 5.696926 5.925473 33 H 3.247462 3.810816 6.103121 4.673979 3.887819 34 H 2.644019 4.430030 5.190935 5.953020 4.134143 35 H 6.319819 4.864811 5.706902 4.855058 6.508480 36 H 5.987925 5.799208 4.310920 6.371328 6.459727 37 H 6.876796 4.681373 5.933980 5.332524 7.535321 38 H 3.771936 5.618750 5.064294 5.613401 3.253630 39 H 4.686735 7.215970 3.373129 7.353762 4.248612 40 H 4.576611 8.516313 2.162656 9.981159 5.824613 41 H 5.648953 9.387087 2.140922 9.782581 5.311071 42 H 1.081176 6.848193 4.882662 8.255979 3.151150 43 H 7.545268 1.079838 9.791166 2.941993 8.480708 44 H 3.134362 8.546850 5.754870 8.764137 1.080414 45 H 9.151770 2.730055 11.315510 2.161485 9.687343 46 H 7.431185 4.028046 8.798799 2.145881 7.197826 47 H 10.952643 5.071802 13.167735 3.406368 11.125356 48 H 9.584090 5.889877 11.097351 3.406282 9.060881 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777846 4.945374 6.873921 6.188588 7.049734 34 H 6.985807 6.416507 8.216178 7.736869 8.546351 35 H 6.174881 4.652195 7.114081 5.834930 6.967779 36 H 7.647695 6.341392 8.703452 7.575811 8.671484 37 H 6.463126 5.534451 7.556026 6.774800 7.691209 38 H 6.953310 5.251485 7.813092 6.339518 7.545549 39 H 8.744631 6.942991 9.630138 8.022088 9.308759 40 H 11.152243 10.223576 12.387285 11.555190 12.571282 41 H 11.163645 9.422906 12.095389 10.502761 11.794629 42 H 9.271284 8.578423 10.424457 9.811901 10.669318 43 H 2.918960 4.303482 4.249727 5.302153 5.278854 44 H 9.937172 8.431385 10.706469 9.320287 10.423649 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374543 3.334599 0.000000 34 H 9.924510 2.566973 1.782948 0.000000 35 H 8.216354 3.061723 4.256665 4.694777 0.000000 36 H 9.955442 2.505354 4.743359 4.526528 1.777876 37 H 9.003806 2.489528 4.906079 4.832810 1.774882 38 H 8.724919 4.038435 2.560080 3.504352 3.444077 39 H 10.465605 4.291176 4.512846 4.671384 3.443194 40 H 13.936264 4.519378 6.127593 4.697638 6.468636 41 H 12.945115 5.776040 6.578453 6.220291 5.492449 42 H 11.977026 4.679783 3.639201 2.536349 6.705827 43 H 6.621322 5.168726 4.626619 5.191914 5.927369 44 H 11.452008 6.865455 4.777051 5.185850 7.122939 45 H 4.587883 6.828332 5.988043 6.993173 6.630783 46 H 4.602632 5.585733 4.437686 5.914283 3.810978 47 H 2.673017 8.952833 7.771444 9.058236 8.129088 48 H 2.673021 8.063408 6.671893 8.275759 6.063588 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797244 0.000000 39 H 3.077624 4.621775 2.399859 0.000000 40 H 4.995296 6.212452 5.991675 4.955479 0.000000 41 H 4.453617 6.224431 4.735078 2.503623 4.296627 42 H 6.210646 6.993531 4.582500 5.349885 4.205972 43 H 6.844193 5.659192 6.596712 8.270919 9.355828 44 H 7.145236 8.296226 3.771421 4.611079 6.599770 45 H 7.949024 6.662811 7.476498 9.249029 11.191688 46 H 5.522669 4.943141 4.327206 5.919777 9.460109 47 H 9.684744 8.462116 8.848616 10.690274 13.295996 48 H 7.829896 7.198187 6.429637 8.000160 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132298 0.000000 43 H 10.429063 7.498148 0.000000 44 H 5.515667 4.167306 9.335122 0.000000 45 H 11.601646 9.297592 2.271428 10.387076 0.000000 46 H 8.400214 7.998493 4.771069 7.636408 4.294261 47 H 13.148879 11.253827 4.707474 11.655062 2.462724 48 H 10.447382 10.229892 6.321816 9.306449 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466538546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -0.000000 -0.000002 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 0.000001 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2998 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2826 2480. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000521 -0.000003261 -0.000001929 2 9 0.000000221 -0.000002358 -0.000000624 3 9 -0.000000198 0.000001227 -0.000000316 4 8 -0.000000273 0.000001342 0.000000509 5 7 -0.000000026 -0.000001224 0.000003116 6 7 0.000000024 -0.000000046 -0.000001427 7 7 -0.000000192 0.000000161 0.000003765 8 7 0.000000085 -0.000001102 0.000004824 9 7 -0.000000353 0.000002769 0.000000168 10 6 -0.000000032 -0.000000083 0.000000131 11 6 0.000000147 -0.000000423 -0.000001694 12 6 -0.000000076 -0.000001363 0.000001254 13 6 -0.000000138 0.000000300 -0.000000086 14 6 0.000000054 0.000001060 -0.000002783 15 6 0.000000181 -0.000001033 -0.000001500 16 6 0.000000224 -0.000000895 -0.000000398 17 6 -0.000000082 0.000001892 0.000000340 18 6 0.000000149 -0.000001184 -0.000001165 19 6 0.000000103 -0.000000597 -0.000000432 20 6 -0.000000192 0.000002236 0.000000045 21 6 0.000000027 -0.000002046 0.000003182 22 6 0.000000330 -0.000002800 -0.000001519 23 6 -0.000000012 0.000000969 -0.000000149 24 6 0.000000097 -0.000000335 -0.000001062 25 6 -0.000000736 0.000000209 0.000004695 26 6 0.000000309 -0.000001028 -0.000001183 27 6 -0.000000093 0.000001248 -0.000000624 28 6 0.000000085 -0.000000353 -0.000001005 29 6 -0.000000181 0.000002128 -0.000000200 30 6 -0.000000189 0.000001252 -0.000000327 31 6 0.000000038 0.000002090 -0.000000252 32 1 0.000000295 -0.000001428 -0.000002144 33 1 0.000000026 -0.000001367 0.000001509 34 1 0.000000211 -0.000002537 0.000000802 35 1 -0.000000022 0.000002001 -0.000002410 36 1 0.000000051 0.000001490 -0.000002887 37 1 0.000000206 0.000000670 -0.000004048 38 1 -0.000000191 0.000001552 0.000001747 39 1 -0.000000306 0.000002854 0.000000428 40 1 0.000000187 -0.000001604 -0.000000696 41 1 -0.000000340 0.000003430 0.000000276 42 1 0.000000141 -0.000003087 0.000002919 43 1 0.000000448 -0.000003717 -0.000001658 44 1 -0.000000459 0.000001021 0.000005760 45 1 0.000000302 -0.000002369 -0.000001693 46 1 -0.000000191 0.000001938 -0.000000314 47 1 0.000000157 -0.000000962 -0.000001166 48 1 -0.000000337 0.000003363 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000071 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= -5.78D-11 DEPred=-1.31D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.95629197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.272697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560182 2.611991 2 9 0 -3.552199 -0.911016 1.745673 3 9 0 -6.943092 -0.983026 -1.477763 4 8 0 -0.785018 0.298111 -1.230253 5 7 0 -2.192961 2.003642 0.778997 6 7 0 1.566527 -1.041464 0.239802 7 7 0 -1.985857 2.739935 -0.332066 8 7 0 -3.815906 3.469126 0.763760 9 7 0 8.688766 0.796640 -1.724825 10 6 0 -1.505401 -0.183555 -0.122303 11 6 0 -0.869000 -1.543443 0.285272 12 6 0 -1.378996 0.831668 1.039035 13 6 0 -2.976905 -0.398790 -0.489385 14 6 0 -0.780947 -2.493047 -0.912072 15 6 0 0.495674 -1.356682 0.897380 16 6 0 -3.934026 -0.757204 0.457723 17 6 0 -3.423595 -0.245667 -1.802500 18 6 0 2.664840 -0.936518 1.069392 19 6 0 -5.270651 -0.959307 0.161990 20 6 0 -4.756619 -0.439920 -2.153043 21 6 0 -3.293442 2.441147 1.410252 22 6 0 2.410079 -1.179640 2.391551 23 6 0 -5.655610 -0.793369 -1.159891 24 6 0 3.969115 -0.574433 0.483280 25 6 0 -2.982685 3.607688 -0.296118 26 6 0 5.153923 -0.668067 1.225163 27 6 0 4.027189 -0.127047 -0.842691 28 6 0 6.370069 -0.314308 0.662841 29 6 0 5.239204 0.227690 -1.415815 30 6 0 6.414207 0.136029 -0.662021 31 6 0 7.674187 0.501998 -1.251063 32 1 0 -1.523728 -1.975489 1.049574 33 1 0 -0.333100 1.138580 1.117509 34 1 0 -1.706368 0.406858 1.987924 35 1 0 -0.117201 -2.072680 -1.668215 36 1 0 -1.769033 -2.648666 -1.351146 37 1 0 -0.384595 -3.459332 -0.593084 38 1 0 -1.019290 1.235589 -1.346982 39 1 0 -2.698155 0.024321 -2.560906 40 1 0 -5.980146 -1.232930 0.932607 41 1 0 -5.100900 -0.322032 -3.173267 42 1 0 -3.660500 1.989062 2.321202 43 1 0 3.088539 -1.148557 3.231060 44 1 0 -3.105030 4.364405 -1.057502 45 1 0 5.132277 -1.031810 2.246765 46 1 0 3.108893 -0.059907 -1.414109 47 1 0 7.285545 -0.389842 1.238636 48 1 0 5.282076 0.576254 -2.441580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437712 0.000000 3 F 8.732989 4.679090 0.000000 4 O 4.536167 4.239742 6.294795 0.000000 5 N 4.972951 3.358158 6.047883 2.988013 0.000000 6 N 2.561387 5.337230 8.681420 3.079820 4.867972 7 N 5.886535 4.483288 6.304541 2.865528 1.348881 8 N 7.040639 4.496592 5.884333 4.818475 2.186739 9 N 9.346852 12.837511 15.734778 9.499775 11.231116 10 C 3.803265 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119663 6.349563 2.386460 3.818174 12 C 3.568462 2.873864 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416387 2.827551 14 C 3.954426 4.152863 6.369630 2.809238 5.007366 15 C 1.745486 4.159748 7.817683 2.984181 4.305177 16 C 5.219128 1.352134 3.584909 3.725480 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638403 18 C 2.535674 6.253766 9.939945 4.325991 5.685693 19 C 6.529105 2.337405 2.342309 4.862134 4.316474 20 C 7.368807 4.107621 2.351941 4.143652 4.597847 21 C 5.815147 3.378825 5.778022 4.225761 1.341995 22 C 1.715946 6.003173 10.123836 5.050728 5.824225 23 C 7.474320 3.588939 1.339634 4.991888 4.855152 24 C 3.982023 7.633944 11.094543 5.128285 6.686187 25 C 7.007690 4.991187 6.177035 4.081133 2.086264 26 C 4.701166 8.725051 12.399305 6.498737 7.830312 27 C 4.971840 8.047444 11.021936 4.846473 6.771999 28 C 6.076208 9.998999 13.500726 7.426583 8.871971 29 C 6.289648 9.411718 12.242467 6.027491 7.950364 30 C 6.757452 10.306433 13.428892 7.223434 8.924565 31 C 8.191466 11.705075 14.694268 8.461687 10.185121 32 H 2.791065 2.394233 6.061511 3.303416 4.044078 33 H 3.270021 3.867561 7.411385 2.534285 2.078943 34 H 3.209292 2.280914 6.431643 3.349234 2.061067 35 H 4.397427 4.980293 6.914941 2.501688 5.187874 36 H 4.821210 3.973588 5.437028 3.109083 5.134316 37 H 3.894851 4.690141 7.066019 3.832062 5.915816 38 H 5.159971 4.537406 6.326988 0.973331 2.546997 39 H 6.416328 4.488972 4.495267 2.346422 3.915085 40 H 6.945629 2.580626 2.607604 5.831930 4.984152 41 H 8.321790 5.190506 2.589462 4.773544 5.430034 42 H 5.669829 2.958617 5.834454 4.872426 2.128915 43 H 2.452486 6.808979 11.083051 6.082812 6.621421 44 H 7.964817 5.990644 6.595631 4.684767 3.126947 45 H 4.427669 8.699759 12.636812 6.990903 8.063959 46 H 4.900802 7.421507 10.094483 3.914655 6.097344 47 H 6.778661 10.862108 14.497751 8.467743 9.786833 48 H 7.115444 9.888856 12.361837 6.193085 8.263518 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042055 2.254248 0.000000 9 N 7.613454 10.939092 13.026974 0.000000 10 C 3.209964 2.970123 4.411986 10.365804 0.000000 11 C 2.487135 4.469429 5.834300 10.043275 1.555769 12 C 3.580992 2.426866 3.601457 10.440306 1.547696 13 C 4.646238 3.295227 4.151515 11.791661 1.531797 14 C 2.990743 5.401140 6.896876 10.057738 2.546040 15 C 1.295568 4.944876 6.472712 8.867892 2.533828 16 C 5.512203 4.080332 4.239042 12.903985 2.561977 17 C 5.450286 3.625339 4.532029 12.157374 2.550762 18 C 1.380407 6.091746 7.842396 6.862884 4.402045 19 C 6.838115 4.971756 4.699940 14.195378 3.854831 20 C 6.787470 4.593970 4.967225 13.508917 3.841881 21 C 6.092441 2.198801 1.321991 12.494255 3.526312 22 C 2.315317 6.488867 7.938742 7.763514 4.758427 23 C 7.360704 5.161068 5.025317 14.443283 4.321192 24 C 2.459640 6.863782 8.776992 5.388013 5.521761 25 C 6.526650 1.322103 1.355286 12.089911 4.072604 26 C 3.738953 8.063243 9.888735 4.831451 6.811535 27 C 2.839508 6.681096 8.776519 4.833390 5.579579 28 C 4.876651 8.952079 10.866400 3.508777 7.915590 29 C 4.223786 7.725761 9.861667 3.509797 6.879825 30 C 5.069495 8.800583 10.853460 2.596070 7.944408 31 C 6.473674 9.958381 12.036843 1.157859 9.274099 32 H 3.328335 4.935353 5.914356 10.939700 2.141182 33 H 3.021845 2.719780 4.205534 9.465192 2.158579 34 H 3.983141 3.302077 3.914871 11.045146 2.200462 35 H 2.745702 5.332770 7.092711 9.261817 2.808155 36 H 4.029910 5.488402 6.788955 11.017047 2.767007 37 H 3.216623 6.408048 7.849742 10.085634 3.494074 38 H 3.793323 2.056055 4.155115 9.725317 1.936520 39 H 5.212234 3.584642 4.916244 11.443666 2.722620 40 H 7.580826 5.773855 5.178975 15.045202 4.715651 41 H 7.524707 5.210716 5.614649 13.910583 4.717539 42 H 6.390471 3.226153 2.154150 13.049773 3.916048 43 H 3.357917 7.318860 8.664982 7.727039 5.768930 44 H 7.261533 2.101835 2.150317 12.339688 4.910942 45 H 4.091768 8.458384 10.125597 5.636078 7.098647 46 H 2.465313 5.913240 8.071557 5.653778 4.793304 47 H 5.842041 9.910676 11.762625 3.486958 8.898058 48 H 4.859231 7.871112 10.070560 3.488244 7.212919 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063789 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168959 3.064411 1.393396 3.851155 4.491650 17 C 3.545275 3.662698 1.395439 3.581503 4.887165 18 C 3.670317 4.413617 5.877774 4.268774 2.216169 19 C 4.441953 4.372845 2.449436 4.864505 5.826596 20 C 4.719823 4.818157 2.436562 4.643415 6.142648 21 C 4.797964 2.528503 3.431335 6.004339 5.389244 22 C 3.914220 4.497972 6.158662 4.777197 2.434920 23 C 5.055962 5.075967 2.789396 5.168429 6.510606 24 C 4.938172 5.557722 7.015991 5.309537 3.584436 25 C 5.598199 3.472858 4.011142 6.515061 6.178057 26 C 6.158350 6.705436 8.313997 6.566659 4.720266 27 C 5.220262 5.804039 7.018262 5.359192 4.124493 28 C 7.352376 7.842372 9.418104 7.639652 5.970767 29 C 6.583370 7.084607 8.291876 6.625586 5.510188 30 C 7.534129 8.006968 9.407913 7.664517 6.299917 31 C 8.917970 9.344162 10.716218 8.976330 7.720203 32 H 1.095212 2.810905 2.639336 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184313 2.638495 34 H 2.721007 1.089966 2.898343 4.204263 3.024624 35 H 2.159029 4.166121 3.517024 1.090422 2.733230 36 H 2.170125 4.240026 2.695094 1.092390 3.442963 37 H 2.162588 4.697374 4.012199 1.092042 2.723508 38 H 3.226431 2.446552 2.690526 3.761473 3.748619 39 H 3.728864 3.918107 2.132587 3.568120 4.905860 40 H 5.161325 5.044251 3.425975 5.658834 6.477099 41 H 5.600207 5.738213 3.423518 5.337444 6.997308 42 H 4.941262 2.861603 3.750805 6.231788 5.522233 43 H 4.949314 5.355850 7.154961 5.826330 3.494614 44 H 6.457982 4.455883 4.798667 7.242041 7.036865 45 H 6.334394 6.879524 8.581729 6.861464 4.839883 46 H 4.573008 5.191721 6.164974 4.615525 3.722031 47 H 8.290735 8.752497 10.406922 8.609141 6.866846 48 H 7.054401 7.519960 8.542397 6.965648 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629580 6.767133 0.000000 19 C 1.383788 2.789286 7.987235 0.000000 20 C 2.755617 1.391965 8.106094 2.427626 0.000000 21 C 3.398104 4.190189 6.857546 4.126815 4.810250 22 C 6.645737 7.245283 1.368252 8.000819 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905296 7.745001 1.475048 9.253358 9.116290 25 C 4.530520 4.160761 7.376243 5.128557 4.793553 26 C 9.120731 9.105986 2.508359 10.482695 10.472973 27 C 8.091299 7.513287 2.483405 9.388923 8.886518 28 C 10.315648 10.099429 3.779041 11.669329 11.478160 29 C 9.414261 8.684336 3.762843 10.693712 10.045183 30 C 10.446896 9.911042 4.266838 11.764977 11.284602 31 C 11.800684 11.136600 5.705032 13.103471 12.499029 32 H 2.764787 3.838763 4.315548 3.982445 4.802740 33 H 4.122618 4.471437 3.646367 5.449179 5.723259 34 H 2.942620 4.212121 4.664313 4.231377 5.212357 35 H 4.562702 3.779981 4.065109 5.580977 4.942183 36 H 3.396591 2.952237 5.333825 4.171912 3.800957 37 H 4.583029 4.585395 4.292723 5.540199 5.537591 38 H 3.965333 2.860472 4.912202 5.016836 4.174290 39 H 3.354143 1.083668 6.547060 3.872909 2.149220 40 H 2.153703 3.871879 8.651148 1.082637 3.412787 41 H 3.838627 2.167530 8.870427 3.399835 1.083183 42 H 3.330067 4.696280 7.080676 3.993453 5.207715 43 H 7.560488 8.280086 2.212981 8.906799 9.541343 44 H 5.404999 4.680733 8.118797 5.875286 5.197066 45 H 9.245212 9.498291 2.735605 10.610017 10.839692 46 H 7.320703 6.546660 2.670844 8.573784 7.909281 47 H 11.252713 11.133507 4.656008 12.615130 12.510784 48 H 9.752979 8.767707 4.633069 10.977093 10.094120 21 22 23 24 25 21 C 0.000000 22 C 6.826654 0.000000 23 C 4.758946 8.821411 0.000000 24 C 7.918190 2.537393 9.766437 0.000000 25 C 2.090236 7.695712 5.221105 8.150161 0.000000 26 C 9.003301 3.025036 11.070239 1.401045 9.316692 27 C 8.078552 3.766074 9.710880 1.400617 7.961490 28 C 10.076437 4.406671 12.172461 2.421670 10.187034 29 C 9.257002 4.947783 10.945549 2.421382 8.959775 30 C 10.190502 5.204645 12.115781 2.791943 10.024364 31 C 11.451278 6.618713 13.392900 4.230154 11.141191 32 H 4.771651 4.231916 4.832349 5.696926 5.925480 33 H 3.247461 3.810821 6.103121 4.673940 3.887819 34 H 2.644020 4.430014 5.190934 5.952982 4.134144 35 H 6.319819 4.864808 5.706927 4.855065 6.508474 36 H 5.987933 5.799206 4.310939 6.371335 6.459722 37 H 6.876801 4.681372 5.933989 5.332541 7.535319 38 H 3.771932 5.618765 5.064301 5.613397 3.253627 39 H 4.686738 7.215983 3.373129 7.353779 4.248617 40 H 4.576611 8.516293 2.162656 9.981148 5.824614 41 H 5.648957 9.387092 2.140922 9.782598 5.311076 42 H 1.081176 6.848178 4.882663 8.255936 3.151150 43 H 7.545263 1.079838 9.791157 2.941993 8.480720 44 H 3.134362 8.546861 5.754873 8.764112 1.080414 45 H 9.151717 2.730051 11.315506 2.161486 9.687301 46 H 7.431163 4.028050 8.798813 2.145881 7.197811 47 H 10.952575 5.071800 13.167735 3.406368 11.125298 48 H 9.584046 5.889880 11.097368 3.406282 9.060842 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148990 8.075959 7.527907 8.390404 33 H 5.777801 4.945333 6.873870 6.188540 7.049681 34 H 6.985761 6.416472 8.216128 7.736828 8.546303 35 H 6.174894 4.652198 7.114096 5.834936 6.967791 36 H 7.647709 6.341394 8.703467 7.575816 8.671496 37 H 6.463154 5.534461 7.556057 6.774816 7.691234 38 H 6.953300 5.251479 7.813078 6.339507 7.545534 39 H 8.744647 6.943013 9.630156 8.022111 9.308781 40 H 11.152226 10.223571 12.387269 11.555185 12.571272 41 H 11.163661 9.422930 12.095409 10.502790 11.794655 42 H 9.271228 8.578385 10.424393 9.811852 10.669258 43 H 2.918955 4.303486 4.249724 5.302156 5.278855 44 H 9.937134 8.431360 10.706420 9.320249 10.423601 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374486 3.334611 0.000000 34 H 9.924459 2.566989 1.782948 0.000000 35 H 8.216368 3.061722 4.256649 4.694775 0.000000 36 H 9.955456 2.505354 4.743352 4.526537 1.777876 37 H 9.003834 2.489526 4.906075 4.832816 1.774883 38 H 8.724901 4.038435 2.560074 3.504349 3.444068 39 H 10.465627 4.291164 4.512848 4.671384 3.443202 40 H 13.936255 4.519374 6.127591 4.697635 6.468662 41 H 12.945144 5.776026 6.578454 6.220291 5.492469 42 H 11.976959 4.679796 3.639201 2.536351 6.705831 43 H 6.621323 5.168723 4.626630 5.191901 5.927366 44 H 11.451951 6.865460 4.777051 5.185851 7.122932 45 H 4.587883 6.828338 5.988002 6.993128 6.630799 46 H 4.602633 5.585729 4.437654 5.914257 3.810972 47 H 2.673017 8.952838 7.771390 9.058182 8.129106 48 H 2.673021 8.063406 6.671846 8.275720 6.063591 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955954 4.797237 0.000000 39 H 3.077604 4.621766 2.399869 0.000000 40 H 4.995329 6.212470 5.991678 4.955479 0.000000 41 H 4.453616 6.224430 4.735087 2.503623 4.296628 42 H 6.210661 6.993540 4.582497 5.349887 4.205971 43 H 6.844190 5.659188 6.596732 8.270933 9.355803 44 H 7.145228 8.296222 3.771419 4.611084 6.599771 45 H 7.949042 6.662843 7.476489 9.249043 11.191667 46 H 5.522663 4.943140 4.327206 5.919802 9.460111 47 H 9.684763 8.462151 8.848600 10.690291 13.295977 48 H 7.829897 7.198198 6.429625 8.000185 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429068 7.498134 0.000000 44 H 5.515673 4.167306 9.335138 0.000000 45 H 11.601658 9.297534 2.271416 10.387038 0.000000 46 H 8.400241 7.998468 4.771076 7.636396 4.294261 47 H 13.148898 11.253756 4.707468 11.655006 2.462724 48 H 10.447415 10.229847 6.321821 9.306412 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470392176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3356 1628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1293 583. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000143 -0.000002796 -0.000001709 2 9 0.000000315 -0.000002512 -0.000000516 3 9 0.000000073 0.000001247 -0.000000275 4 8 0.000000066 0.000001483 0.000000670 5 7 0.000000002 -0.000000840 0.000002457 6 7 0.000000305 -0.000000228 -0.000001133 7 7 -0.000000311 0.000000391 0.000003547 8 7 -0.000000586 -0.000001328 0.000004703 9 7 -0.000000038 0.000002640 -0.000000029 10 6 0.000000010 0.000000170 -0.000000077 11 6 0.000000178 -0.000000566 -0.000001600 12 6 0.000000145 -0.000001487 0.000001303 13 6 0.000000214 0.000000434 -0.000000038 14 6 0.000000128 0.000000976 -0.000002876 15 6 0.000000183 -0.000001228 -0.000001656 16 6 -0.000000141 -0.000000874 -0.000000326 17 6 -0.000000350 0.000001940 0.000000027 18 6 0.000000229 -0.000000840 -0.000001678 19 6 0.000000085 -0.000000676 -0.000000434 20 6 -0.000000259 0.000002203 0.000000251 21 6 -0.000000298 -0.000002019 0.000003662 22 6 0.000000431 -0.000002862 -0.000001795 23 6 -0.000000148 0.000000918 -0.000000363 24 6 0.000000047 -0.000000289 -0.000001017 25 6 0.000000237 -0.000000138 0.000005013 26 6 -0.000000115 -0.000001106 -0.000001331 27 6 -0.000000077 0.000001217 -0.000000241 28 6 0.000000206 -0.000000412 -0.000000965 29 6 -0.000000256 0.000002130 -0.000000198 30 6 0.000000069 0.000001271 -0.000000595 31 6 -0.000000592 0.000002156 0.000000093 32 1 0.000000246 -0.000001350 -0.000002044 33 1 0.000000062 -0.000001498 0.000001524 34 1 0.000000196 -0.000002577 0.000000833 35 1 -0.000000080 0.000001971 -0.000002340 36 1 0.000000033 0.000001464 -0.000002919 37 1 0.000000173 0.000000662 -0.000004007 38 1 -0.000000380 0.000001502 0.000001705 39 1 -0.000000291 0.000002931 0.000000481 40 1 0.000000189 -0.000001632 -0.000000742 41 1 -0.000000322 0.000003439 0.000000339 42 1 0.000000082 -0.000003147 0.000003005 43 1 0.000000462 -0.000003751 -0.000001540 44 1 -0.000000432 0.000001017 0.000005782 45 1 0.000000369 -0.000002342 -0.000001755 46 1 -0.000000082 0.000002004 -0.000000239 47 1 0.000000184 -0.000001024 -0.000001199 48 1 -0.000000301 0.000003356 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005782 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000125 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= -1.41D-11 DEPred=-2.27D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.51492688D-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= 2.52095623D-03 Quartic linear search produced a step of -0.31397. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 0.00000 1.87656 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 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-3.13669 D81 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 0.00000 -0.00000 0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95432 0.00000 0.00001 -0.00002 -0.00001 -2.95433 D90 0.18745 0.00000 0.00001 -0.00002 -0.00001 0.18744 D91 0.19615 0.00000 0.00001 -0.00002 -0.00001 0.19614 D92 -2.94526 0.00000 0.00001 -0.00003 -0.00002 -2.94528 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 -0.00001 -0.00001 -3.13299 D102 0.02234 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 -0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 -0.00000 0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 0.00000 0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.114572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560175 2.611993 2 9 0 -3.552194 -0.911038 1.745671 3 9 0 -6.943089 -0.983041 -1.477764 4 8 0 -0.785020 0.298124 -1.230249 5 7 0 -2.192969 2.003647 0.779001 6 7 0 1.566528 -1.041445 0.239806 7 7 0 -1.985853 2.739950 -0.332053 8 7 0 -3.815931 3.469112 0.763746 9 7 0 8.688776 0.796598 -1.724840 10 6 0 -1.505402 -0.183547 -0.122301 11 6 0 -0.868997 -1.543433 0.285274 12 6 0 -1.379003 0.831674 1.039039 13 6 0 -2.976906 -0.398787 -0.489383 14 6 0 -0.780940 -2.493037 -0.912070 15 6 0 0.495676 -1.356669 0.897383 16 6 0 -3.934024 -0.757216 0.457722 17 6 0 -3.423598 -0.245653 -1.802496 18 6 0 2.664842 -0.936506 1.069395 19 6 0 -5.270647 -0.959326 0.161988 20 6 0 -4.756622 -0.439911 -2.153040 21 6 0 -3.293467 2.441134 1.410239 22 6 0 2.410083 -1.179636 2.391552 23 6 0 -5.655609 -0.793378 -1.159891 24 6 0 3.969118 -0.574425 0.483282 25 6 0 -2.982690 3.607692 -0.296116 26 6 0 5.153925 -0.668058 1.225166 27 6 0 4.027193 -0.127050 -0.842693 28 6 0 6.370073 -0.314311 0.662840 29 6 0 5.239210 0.227676 -1.415820 30 6 0 6.414213 0.136015 -0.662026 31 6 0 7.674194 0.501970 -1.251072 32 1 0 -1.523725 -1.975481 1.049574 33 1 0 -0.333107 1.138587 1.117517 34 1 0 -1.706376 0.406861 1.987926 35 1 0 -0.117188 -2.072671 -1.668210 36 1 0 -1.769023 -2.648654 -1.351150 37 1 0 -0.384591 -3.459323 -0.593081 38 1 0 -1.019289 1.235603 -1.346972 39 1 0 -2.698161 0.024348 -2.560900 40 1 0 -5.980140 -1.232963 0.932602 41 1 0 -5.100904 -0.322015 -3.173262 42 1 0 -3.660536 1.989038 2.321179 43 1 0 3.088544 -1.148562 3.231060 44 1 0 -3.105030 4.364414 -1.057496 45 1 0 5.132278 -1.031793 2.246771 46 1 0 3.108898 -0.059910 -1.414110 47 1 0 7.285549 -0.389846 1.238635 48 1 0 5.282083 0.576232 -2.441588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437706 0.000000 3 F 8.732989 4.679090 0.000000 4 O 4.536169 4.239743 6.294796 0.000000 5 N 4.972954 3.358174 6.047887 2.988012 0.000000 6 N 2.561387 5.337224 8.681419 3.079820 4.867971 7 N 5.886535 4.483310 6.304562 2.865531 1.348881 8 N 7.040646 4.496604 5.884314 4.818464 2.186739 9 N 9.346853 12.837516 15.734782 9.499785 11.231142 10 C 3.803267 2.864947 5.660822 1.406593 2.463516 11 C 2.835444 3.119653 6.349562 2.386461 3.818173 12 C 3.568465 2.873871 6.370757 2.405652 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954424 4.152850 6.369629 2.809241 5.007366 15 C 1.745486 4.159740 7.817681 2.984182 4.305177 16 C 5.219126 1.352134 3.584909 3.725481 3.279765 17 C 6.216646 3.612307 3.610541 2.754134 3.638396 18 C 2.535675 6.253762 9.939945 4.325994 5.685697 19 C 6.529102 2.337405 2.342309 4.862135 4.316483 20 C 7.368810 4.107621 2.351941 4.143652 4.597843 21 C 5.815155 3.378833 5.777999 4.225751 1.341996 22 C 1.715946 6.003170 10.123837 5.050733 5.824233 23 C 7.474320 3.588939 1.339634 4.991889 4.855155 24 C 3.982023 7.633942 11.094545 5.128290 6.686196 25 C 7.007691 4.991207 6.177045 4.081127 2.086264 26 C 4.701166 8.725049 12.399306 6.498742 7.830320 27 C 4.971841 8.047446 11.021938 4.846481 6.772014 28 C 6.076209 9.999000 13.500728 7.426589 8.871984 29 C 6.289649 9.411720 12.242470 6.027499 7.950383 30 C 6.757453 10.306435 13.428895 7.223442 8.924583 31 C 8.191466 11.705079 14.694271 8.461696 10.185143 32 H 2.791065 2.394218 6.061508 3.303416 4.044077 33 H 3.270021 3.867565 7.411386 2.534287 2.078943 34 H 3.209297 2.280918 6.431640 3.349235 2.061067 35 H 4.397421 4.980285 6.914946 2.501695 5.187878 36 H 4.821210 3.973577 5.437026 3.109080 5.134314 37 H 3.894848 4.690120 7.066012 3.832066 5.915816 38 H 5.159970 4.537413 6.326997 0.973331 2.546994 39 H 6.416334 4.488972 4.495267 2.346421 3.915072 40 H 6.945625 2.580627 2.607603 5.831931 4.984165 41 H 8.321794 5.190506 2.589462 4.773544 5.430026 42 H 5.669840 2.958613 5.834413 4.872414 2.128915 43 H 2.452485 6.808980 11.083053 6.082819 6.621434 44 H 7.964817 5.990667 6.595649 4.684762 3.126947 45 H 4.427668 8.699756 12.636812 6.990907 8.063962 46 H 4.900803 7.421508 10.094486 3.914664 6.097360 47 H 6.778661 10.862109 14.497753 8.467749 9.786847 48 H 7.115445 9.888861 12.361841 6.193095 8.263540 6 7 8 9 10 6 N 0.000000 7 N 5.219711 0.000000 8 N 7.042053 2.254249 0.000000 9 N 7.613452 10.939112 13.027013 0.000000 10 C 3.209964 2.970128 4.411977 10.365813 0.000000 11 C 2.487135 4.469432 5.834292 10.043272 1.555769 12 C 3.580992 2.426866 3.601456 10.440327 1.547696 13 C 4.646237 3.295240 4.151498 11.791668 1.531797 14 C 2.990743 5.401146 6.896865 10.057724 2.546041 15 C 1.295568 4.944874 6.472710 8.867891 2.533828 16 C 5.512200 4.080353 4.239038 12.903991 2.561977 17 C 5.450289 3.625346 4.531997 12.157382 2.550762 18 C 1.380407 6.091744 7.842404 6.862884 4.402047 19 C 6.838112 4.971780 4.699934 14.195383 3.854832 20 C 6.787472 4.593982 4.967192 13.508924 3.841881 21 C 6.092440 2.198801 1.321991 12.494293 3.526302 22 C 2.315317 6.488869 7.938757 7.763515 4.758432 23 C 7.360703 5.161088 5.025297 14.443288 4.321192 24 C 2.459639 6.863784 8.777006 5.388012 5.521765 25 C 6.526644 1.322102 1.355286 12.089939 4.072602 26 C 3.738953 8.063242 9.888751 4.831451 6.811538 27 C 2.839506 6.681105 8.776538 4.833390 5.579585 28 C 4.876651 8.952084 10.866423 3.508777 7.915595 29 C 4.223785 7.725775 9.861692 3.509797 6.879832 30 C 5.069493 8.800594 10.853488 2.596070 7.944415 31 C 6.473672 9.958396 12.036877 1.157859 9.274106 32 H 3.328335 4.935356 5.914347 10.939697 2.141181 33 H 3.021843 2.719776 4.205539 9.465217 2.158579 34 H 3.983142 3.302077 3.914872 11.045167 2.200462 35 H 2.745697 5.332780 7.092705 9.261799 2.808160 36 H 4.029909 5.488408 6.788938 11.017031 2.767005 37 H 3.216628 6.408054 7.849731 10.085620 3.494074 38 H 3.793319 2.056056 4.155105 9.725330 1.936521 39 H 5.212240 3.584639 4.916206 11.443675 2.722620 40 H 7.580821 5.773882 5.178979 15.045205 4.715652 41 H 7.524711 5.210724 5.614609 13.910590 4.717539 42 H 6.390473 3.226154 2.154151 13.049815 3.916034 43 H 3.357917 7.318866 8.665006 7.727043 5.768936 44 H 7.261526 2.101835 2.150317 12.339713 4.910941 45 H 4.091769 8.458378 10.125609 5.636078 7.098650 46 H 2.465310 5.913252 8.071574 5.653777 4.793310 47 H 5.842041 9.910680 11.762650 3.486958 8.898063 48 H 4.859228 7.871131 10.070589 3.488244 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901052 3.063791 0.000000 15 C 1.507279 2.885018 3.859985 2.489016 0.000000 16 C 3.168954 3.064414 1.393396 3.851148 4.491646 17 C 3.545279 3.662694 1.395439 3.581513 4.887168 18 C 3.670316 4.413622 5.877776 4.268771 2.216169 19 C 4.441949 4.372848 2.449437 4.864498 5.826592 20 C 4.719826 4.818154 2.436562 4.643423 6.142650 21 C 4.797956 2.528503 3.431316 6.004328 5.389243 22 C 3.914220 4.497980 6.158665 4.777192 2.434920 23 C 5.055961 5.075967 2.789396 5.168429 6.510605 24 C 4.938171 5.557731 7.015994 5.309532 3.584436 25 C 5.598197 3.472857 4.011142 6.515060 6.178054 26 C 6.158349 6.705444 8.314000 6.566654 4.720266 27 C 5.220261 5.804052 7.018267 5.359184 4.124492 28 C 7.352375 7.842383 9.418108 7.639644 5.970767 29 C 6.583368 7.084623 8.291881 6.625575 5.510187 30 C 7.534127 8.006983 9.407919 7.664507 6.299916 31 C 8.917967 9.344180 10.716224 8.976318 7.720202 32 H 1.095212 2.810903 2.639335 2.160473 2.117563 33 H 2.858853 1.092818 3.454753 4.184313 2.638493 34 H 2.721006 1.089966 2.898340 4.204262 3.024625 35 H 2.159029 4.166124 3.517031 1.090422 2.733226 36 H 2.170125 4.240024 2.695092 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723510 38 H 3.226431 2.446550 2.690530 3.761476 3.748616 39 H 3.728872 3.918102 2.132587 3.568137 4.905866 40 H 5.161319 5.044256 3.425975 5.658824 6.477093 41 H 5.600212 5.738209 3.423518 5.337454 6.997312 42 H 4.941250 2.861602 3.750776 6.231771 5.522232 43 H 4.949314 5.355862 7.154966 5.826324 3.494613 44 H 6.457982 4.455882 4.798672 7.242042 7.036861 45 H 6.334394 6.879528 8.581731 6.861462 4.839884 46 H 4.573007 5.191735 6.164979 4.615516 3.722030 47 H 8.290734 8.752508 10.406926 8.609134 6.866846 48 H 7.054398 7.519979 8.542404 6.965636 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629579 6.767137 0.000000 19 C 1.383788 2.789286 7.987233 0.000000 20 C 2.755617 1.391966 8.106097 2.427626 0.000000 21 C 3.398094 4.190158 6.857556 4.126803 4.810218 22 C 6.645737 7.245288 1.368252 8.000819 8.518342 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905297 7.745007 1.475048 9.253358 9.116294 25 C 4.530533 4.160751 7.376244 5.128573 4.793547 26 C 9.120731 9.105991 2.508359 10.482695 10.472977 27 C 8.091302 7.513294 2.483405 9.388925 8.886523 28 C 10.315650 10.099435 3.779041 11.669330 11.478165 29 C 9.414265 8.684342 3.762842 10.693715 10.045188 30 C 10.446899 9.911048 4.266838 11.764979 11.284607 31 C 11.800689 11.136607 5.705032 13.103475 12.499035 32 H 2.764779 3.838767 4.315548 3.982437 4.802742 33 H 4.122620 4.471435 3.646372 5.449181 5.723257 34 H 2.942620 4.212116 4.664320 4.231376 5.212352 35 H 4.562701 3.779997 4.065100 5.580977 4.942197 36 H 3.396584 2.952244 5.333821 4.171905 3.800962 37 H 4.583016 4.585403 4.292723 5.540185 5.537596 38 H 3.965340 2.860476 4.912200 5.016844 4.174296 39 H 3.354143 1.083668 6.547067 3.872909 2.149220 40 H 2.153703 3.871879 8.651145 1.082637 3.412787 41 H 3.838627 2.167530 8.870432 3.399835 1.083183 42 H 3.330042 4.696241 7.080690 3.993422 5.207671 43 H 7.560490 8.280092 2.212982 8.906800 9.541349 44 H 5.405016 4.680729 8.118795 5.875308 5.197067 45 H 9.245211 9.498295 2.735605 10.610016 10.839696 46 H 7.320706 6.546667 2.670843 8.573786 7.909286 47 H 11.252715 11.133513 4.656008 12.615131 12.510789 48 H 9.752984 8.767715 4.633069 10.977097 10.094127 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758923 8.821413 0.000000 24 C 7.918206 2.537393 9.766438 0.000000 25 C 2.090236 7.695718 5.221113 8.150166 0.000000 26 C 9.003319 3.025036 11.070240 1.401045 9.316697 27 C 8.078573 3.766075 9.710884 1.400616 7.961502 28 C 10.076462 4.406672 12.172463 2.421670 10.187045 29 C 9.257028 4.947784 10.945552 2.421382 8.959793 30 C 10.190531 5.204646 12.115785 2.791944 10.024382 31 C 11.451311 6.618714 13.392904 4.230154 11.141214 32 H 4.771641 4.231916 4.832346 5.696926 5.925478 33 H 3.247467 3.810829 6.103122 4.673950 3.887818 34 H 2.644021 4.430025 5.190930 5.952992 4.134144 35 H 6.319813 4.864799 5.706933 4.855054 6.508477 36 H 5.987916 5.799203 4.310937 6.371329 6.459718 37 H 6.876790 4.681368 5.933984 5.332539 7.535317 38 H 3.771923 5.618767 5.064308 5.613398 3.253621 39 H 4.686703 7.215990 3.373129 7.353787 4.248595 40 H 4.576607 8.516291 2.162656 9.981147 5.824637 41 H 5.648921 9.387097 2.140922 9.782604 5.311064 42 H 1.081176 6.848201 4.882622 8.255957 3.151150 43 H 7.545288 1.079838 9.791160 2.941994 8.480732 44 H 3.134362 8.546864 5.754889 8.764114 1.080414 45 H 9.151732 2.730049 11.315507 2.161486 9.687302 46 H 7.431181 4.028051 8.798817 2.145880 7.197824 47 H 10.952601 5.071800 13.167738 3.406368 11.125310 48 H 9.584074 5.889881 11.097372 3.406282 9.060865 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148989 8.075958 7.527905 8.390402 33 H 5.777809 4.945349 6.873883 6.188560 7.049699 34 H 6.985770 6.416485 8.216141 7.736844 8.546320 35 H 6.174884 4.652184 7.114083 5.834920 6.967776 36 H 7.647704 6.341383 8.703459 7.575803 8.671484 37 H 6.463153 5.534455 7.556052 6.774806 7.691225 38 H 6.953301 5.251486 7.813082 6.339516 7.545542 39 H 8.744654 6.943022 9.630164 8.022120 9.308789 40 H 11.152225 10.223572 12.387269 11.555187 12.571274 41 H 11.163666 9.422937 12.095415 10.502796 11.794661 42 H 9.271253 8.578409 10.424424 9.811882 10.669291 43 H 2.918955 4.303488 4.249725 5.302159 5.278858 44 H 9.937135 8.431370 10.706428 9.320264 10.423614 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374508 3.334608 0.000000 34 H 9.924478 2.566986 1.782948 0.000000 35 H 8.216351 3.061722 4.256651 4.694777 0.000000 36 H 9.955441 2.505357 4.743350 4.526536 1.777876 37 H 9.003822 2.489523 4.906075 4.832813 1.774883 38 H 8.724911 4.038434 2.560071 3.504347 3.444076 39 H 10.465636 4.291171 4.512844 4.671378 3.443227 40 H 13.936257 4.519364 6.127595 4.697636 6.468658 41 H 12.945150 5.776029 6.578452 6.220285 5.492487 42 H 11.976997 4.679781 3.639210 2.536352 6.705820 43 H 6.621326 5.168723 4.626642 5.191915 5.927355 44 H 11.451970 6.865460 4.777048 5.185851 7.122937 45 H 4.587883 6.828339 5.988005 6.993134 6.630792 46 H 4.602632 5.585727 4.437672 5.914270 3.810958 47 H 2.673017 8.952837 7.771403 9.058195 8.129093 48 H 2.673021 8.063403 6.671869 8.275738 6.063574 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955954 4.797241 0.000000 39 H 3.077618 4.621783 2.399869 0.000000 40 H 4.995319 6.212451 5.991687 4.955479 0.000000 41 H 4.453625 6.224439 4.735091 2.503623 4.296627 42 H 6.210637 6.993523 4.582486 5.349848 4.205948 43 H 6.844186 5.659181 6.596736 8.270942 9.355803 44 H 7.145226 8.296223 3.771414 4.611067 6.599801 45 H 7.949040 6.662845 7.476487 9.249050 11.191664 46 H 5.522651 4.943133 4.327215 5.919811 9.460112 47 H 9.684755 8.462146 8.848604 10.690299 13.295977 48 H 7.829881 7.198186 6.429638 8.000194 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132252 0.000000 43 H 10.429074 7.498166 0.000000 44 H 5.515668 4.167306 9.335147 0.000000 45 H 11.601663 9.297556 2.271412 10.387034 0.000000 46 H 8.400248 7.998488 4.771078 7.636407 4.294261 47 H 13.148903 11.253789 4.707469 11.655013 2.462724 48 H 10.447421 10.229878 6.321825 9.306433 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467997701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2619 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2253 2120. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000527 -0.000003200 -0.000001937 2 9 0.000000242 -0.000002384 -0.000000607 3 9 -0.000000138 0.000001250 -0.000000308 4 8 0.000000018 0.000001430 0.000000685 5 7 -0.000000207 -0.000001210 0.000002668 6 7 0.000000033 -0.000000488 -0.000001412 7 7 -0.000000202 0.000000153 0.000003712 8 7 -0.000000101 -0.000001192 0.000004834 9 7 -0.000000329 0.000002780 0.000000176 10 6 -0.000000092 0.000000000 0.000000101 11 6 0.000000053 -0.000000332 -0.000001659 12 6 0.000000074 -0.000001419 0.000001342 13 6 -0.000000072 0.000000352 -0.000000070 14 6 0.000000035 0.000001045 -0.000002857 15 6 0.000000153 -0.000000974 -0.000001620 16 6 0.000000171 -0.000000909 -0.000000405 17 6 -0.000000166 0.000001900 0.000000253 18 6 0.000000209 -0.000001143 -0.000001124 19 6 0.000000078 -0.000000605 -0.000000472 20 6 -0.000000190 0.000002221 0.000000064 21 6 0.000000059 -0.000001850 0.000003409 22 6 0.000000296 -0.000002627 -0.000001532 23 6 -0.000000083 0.000000947 -0.000000140 24 6 0.000000095 -0.000000351 -0.000001010 25 6 -0.000000446 0.000000050 0.000004879 26 6 0.000000314 -0.000001202 -0.000001294 27 6 -0.000000057 0.000001423 -0.000000592 28 6 0.000000058 -0.000000304 -0.000001014 29 6 -0.000000124 0.000002077 -0.000000197 30 6 -0.000000125 0.000001281 -0.000000364 31 6 -0.000000108 0.000002036 -0.000000225 32 1 0.000000370 -0.000001408 -0.000002047 33 1 0.000000032 -0.000001385 0.000001557 34 1 0.000000177 -0.000002568 0.000000777 35 1 -0.000000045 0.000002002 -0.000002398 36 1 0.000000044 0.000001461 -0.000002897 37 1 0.000000212 0.000000663 -0.000004040 38 1 -0.000000336 0.000001538 0.000001644 39 1 -0.000000276 0.000002875 0.000000432 40 1 0.000000195 -0.000001600 -0.000000705 41 1 -0.000000344 0.000003439 0.000000285 42 1 0.000000100 -0.000003128 0.000002920 43 1 0.000000406 -0.000003667 -0.000001633 44 1 -0.000000459 0.000001007 0.000005764 45 1 0.000000329 -0.000002318 -0.000001691 46 1 -0.000000185 0.000001930 -0.000000317 47 1 0.000000134 -0.000000953 -0.000001171 48 1 -0.000000329 0.000003353 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000050 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= 5.00D-12 DEPred=-2.11D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.29103032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54902 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87656 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89202 0.00000 0.00000 -0.00002 -0.00002 -2.89204 D6 -0.81314 -0.00000 0.00000 -0.00002 -0.00002 -0.81316 D7 1.30981 -0.00000 0.00000 -0.00002 -0.00002 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D10 -1.02102 0.00000 0.00000 0.00001 0.00001 -1.02100 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0.00000 0.00000 0.02233 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13464 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000016 0.000004 NO Predicted change in Energy=-1.650175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560151 2.612001 2 9 0 -3.552210 -0.911025 1.745664 3 9 0 -6.943077 -0.983042 -1.477799 4 8 0 -0.785011 0.298128 -1.230236 5 7 0 -2.192980 2.003644 0.779011 6 7 0 1.566530 -1.041457 0.239807 7 7 0 -1.985875 2.739941 -0.332048 8 7 0 -3.815932 3.469119 0.763775 9 7 0 8.688774 0.796597 -1.724851 10 6 0 -1.505401 -0.183546 -0.122294 11 6 0 -0.868997 -1.543432 0.285283 12 6 0 -1.379010 0.831673 1.039049 13 6 0 -2.976902 -0.398787 -0.489387 14 6 0 -0.780944 -2.493039 -0.912058 15 6 0 0.495677 -1.356666 0.897388 16 6 0 -3.934028 -0.757210 0.457711 17 6 0 -3.423583 -0.245660 -1.802505 18 6 0 2.664844 -0.936505 1.069394 19 6 0 -5.270650 -0.959320 0.161967 20 6 0 -4.756603 -0.439920 -2.153059 21 6 0 -3.293465 2.441141 1.410264 22 6 0 2.410084 -1.179615 2.391555 23 6 0 -5.655599 -0.793379 -1.159916 24 6 0 3.969120 -0.574430 0.483277 25 6 0 -2.982707 3.607689 -0.296100 26 6 0 5.153929 -0.668069 1.225157 27 6 0 4.027192 -0.127050 -0.842696 28 6 0 6.370076 -0.314323 0.662829 29 6 0 5.239208 0.227676 -1.415826 30 6 0 6.414213 0.136009 -0.662036 31 6 0 7.674193 0.501965 -1.251083 32 1 0 -1.523723 -1.975477 1.049587 33 1 0 -0.333116 1.138590 1.117531 34 1 0 -1.706385 0.406857 1.987934 35 1 0 -0.117200 -2.072673 -1.668204 36 1 0 -1.769030 -2.648663 -1.351131 37 1 0 -0.384588 -3.459322 -0.593068 38 1 0 -1.019293 1.235603 -1.346968 39 1 0 -2.698139 0.024335 -2.560905 40 1 0 -5.980149 -1.232951 0.932577 41 1 0 -5.100877 -0.322030 -3.173286 42 1 0 -3.660523 1.989051 2.321211 43 1 0 3.088545 -1.148527 3.231063 44 1 0 -3.105054 4.364407 -1.057482 45 1 0 5.132285 -1.031808 2.246761 46 1 0 3.108895 -0.059905 -1.414111 47 1 0 7.285553 -0.389862 1.238621 48 1 0 5.282079 0.576237 -2.441592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972942 3.358157 6.047884 2.988015 0.000000 6 N 2.561387 5.337239 8.681417 3.079815 4.867986 7 N 5.886524 4.483285 6.304538 2.865530 1.348880 8 N 7.040631 4.496590 5.884337 4.818480 2.186739 9 N 9.346852 12.837528 15.734767 9.499775 11.231155 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119661 6.349562 2.386460 3.818172 12 C 3.568453 2.873865 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152851 6.369618 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984173 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279755 17 C 6.216643 3.612307 3.610541 2.754135 3.638403 18 C 2.535675 6.253779 9.939945 4.325982 5.685706 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597848 21 C 5.815139 3.378825 5.778028 4.225764 1.341996 22 C 1.715946 6.003188 10.123842 5.050716 5.824228 23 C 7.474328 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633958 11.094540 5.128279 6.686209 25 C 7.007678 4.991184 6.177034 4.081136 2.086264 26 C 4.701166 8.725068 12.399304 6.498731 7.830336 27 C 4.971840 8.047457 11.021927 4.846470 6.772026 28 C 6.076209 9.999017 13.500722 7.426578 8.872000 29 C 6.289649 9.411731 12.242456 6.027489 7.950395 30 C 6.757452 10.306449 13.428885 7.223432 8.924598 31 C 8.191466 11.705091 14.694258 8.461686 10.185157 32 H 2.791066 2.394230 6.061518 3.303417 4.044071 33 H 3.270004 3.867563 7.411386 2.534284 2.078944 34 H 3.209289 2.280916 6.431646 3.349234 2.061067 35 H 4.397429 4.980283 6.914922 2.501697 5.187878 36 H 4.821213 3.973570 5.437012 3.109097 5.134315 37 H 3.894856 4.690129 7.066009 3.832068 5.915816 38 H 5.159961 4.537406 6.326983 0.973331 2.547001 39 H 6.416324 4.488972 4.495267 2.346423 3.915084 40 H 6.945643 2.580627 2.607604 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430034 42 H 5.669824 2.958619 5.834464 4.872429 2.128915 43 H 2.452485 6.808997 11.083059 6.082798 6.621423 44 H 7.964805 5.990640 6.595627 4.684770 3.126946 45 H 4.427670 8.699778 12.636814 6.990896 8.063979 46 H 4.900802 7.421516 10.094473 3.914652 6.097367 47 H 6.778662 10.862128 14.497749 8.467739 9.786864 48 H 7.115444 9.888868 12.361823 6.193086 8.263551 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939132 13.027022 0.000000 10 C 3.209967 2.970122 4.411988 10.365813 0.000000 11 C 2.487135 4.469429 5.834299 10.043274 1.555769 12 C 3.581006 2.426866 3.601457 10.440337 1.547696 13 C 4.646238 3.295224 4.151516 11.791662 1.531796 14 C 2.990739 5.401143 6.896876 10.057728 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512207 4.080329 4.239042 12.903992 2.561977 17 C 5.450281 3.625336 4.532032 12.157364 2.550762 18 C 1.380407 6.091755 7.842410 6.862884 4.402047 19 C 6.838116 4.971753 4.699942 14.195380 3.854831 20 C 6.787464 4.593967 4.967230 13.508904 3.841881 21 C 6.092455 2.198801 1.321991 12.494299 3.526314 22 C 2.315317 6.488867 7.938746 7.763514 4.758426 23 C 7.360701 5.161065 5.025321 14.443276 4.321192 24 C 2.459640 6.863802 8.777016 5.388012 5.521765 25 C 6.526662 1.322102 1.355286 12.089956 4.072604 26 C 3.738952 8.063264 9.888762 4.831451 6.811539 27 C 2.839509 6.681121 8.776547 4.833390 5.579584 28 C 4.876651 8.952107 10.866434 3.508777 7.915596 29 C 4.223787 7.725792 9.861702 3.509797 6.879831 30 C 5.069495 8.800615 10.853499 2.596069 7.944415 31 C 6.473674 9.958417 12.036886 1.157859 9.274106 32 H 3.328334 4.935348 5.914350 10.939698 2.141181 33 H 3.021863 2.719782 4.205534 9.465230 2.158579 34 H 3.983157 3.302077 3.914870 11.045180 2.200462 35 H 2.745698 5.332777 7.092715 9.261808 2.808157 36 H 4.029908 5.488406 6.788954 11.017038 2.767010 37 H 3.216616 6.408050 7.849741 10.085617 3.494075 38 H 3.793327 2.056058 4.155120 9.725332 1.936520 39 H 5.212226 3.584639 4.916248 11.443651 2.722620 40 H 7.580829 5.773852 5.178976 15.045208 4.715652 41 H 7.524699 5.210713 5.614654 13.910562 4.717539 42 H 6.390486 3.226154 2.154150 13.049816 3.916050 43 H 3.357917 7.318858 8.664985 7.727040 5.768928 44 H 7.261544 2.101835 2.150317 12.339734 4.910941 45 H 4.091767 8.458400 10.125620 5.636078 7.098651 46 H 2.465314 5.913263 8.071581 5.653778 4.793309 47 H 5.842040 9.910704 11.762661 3.486958 8.898064 48 H 4.859231 7.871146 10.070598 3.488244 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851144 4.491654 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670317 4.413630 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864492 5.826599 20 C 4.719823 4.818158 2.436562 4.643409 6.142646 21 C 4.797963 2.528503 3.431337 6.004338 5.389247 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055961 5.075969 2.789396 5.168418 6.510607 24 C 4.938172 5.557742 7.015992 5.309532 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178058 26 C 6.158349 6.705457 8.313999 6.566652 4.720265 27 C 5.220263 5.804062 7.018262 5.359187 4.124494 28 C 7.352375 7.842396 9.418106 7.639644 5.970767 29 C 6.583370 7.084633 8.291876 6.625579 5.510189 30 C 7.534128 8.006995 9.407915 7.664509 6.299917 31 C 8.917969 9.344190 10.716220 8.976321 7.720203 32 H 1.095212 2.810897 2.639341 2.160474 2.117562 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721004 1.089966 2.898344 4.204259 3.024630 35 H 2.159029 4.166126 3.517016 1.090422 2.733230 36 H 2.170126 4.240025 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723507 38 H 3.226432 2.446555 2.690521 3.761479 3.748617 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161324 5.044253 3.425975 5.658819 6.477104 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941260 2.861602 3.750809 6.231785 5.522237 43 H 4.949314 5.355853 7.154964 5.826330 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036865 45 H 6.334393 6.879541 8.581732 6.861458 4.839883 46 H 4.573010 5.191743 6.164972 4.615522 3.722032 47 H 8.290734 8.752521 10.406925 8.609132 6.866845 48 H 7.054401 7.519987 8.542396 6.965642 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398106 4.190193 6.857560 4.126819 4.810256 22 C 6.645746 7.245280 1.368252 8.000829 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744995 1.475048 9.253362 9.116282 25 C 4.530517 4.160760 7.376254 5.128555 4.793552 26 C 9.120739 9.105980 2.508359 10.482702 10.472967 27 C 8.091303 7.513278 2.483405 9.388923 8.886506 28 C 10.315657 10.099422 3.779041 11.669335 11.478152 29 C 9.414266 8.684325 3.762843 10.693713 10.045169 30 C 10.446902 9.911033 4.266838 11.764980 11.284590 31 C 11.800691 11.136590 5.705032 13.103474 12.499016 32 H 2.764789 3.838771 4.315548 3.982449 4.802748 33 H 4.122619 4.471436 3.646382 5.449180 5.723259 34 H 2.942623 4.212122 4.664331 4.231380 5.212359 35 H 4.562690 3.779971 4.065106 5.580961 4.942169 36 H 3.396575 2.952238 5.333823 4.171893 3.800951 37 H 4.583020 4.585395 4.292717 5.540188 5.537587 38 H 3.965331 2.860466 4.912202 5.016832 4.174284 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330073 4.696287 7.080692 3.993461 5.207724 43 H 7.560499 8.280084 2.212982 8.906811 9.541344 44 H 5.404995 4.680731 8.118806 5.875282 5.197063 45 H 9.245222 9.498287 2.735605 10.610026 10.839688 46 H 7.320705 6.546650 2.670844 8.573782 7.909268 47 H 11.252723 11.133501 4.656008 12.615138 12.510777 48 H 9.752982 8.767696 4.633069 10.977091 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758952 8.821416 0.000000 24 C 7.918214 2.537393 9.766434 0.000000 25 C 2.090236 7.695712 5.221104 8.150181 0.000000 26 C 9.003328 3.025037 11.070238 1.401045 9.316715 27 C 8.078580 3.766074 9.710874 1.400617 7.961516 28 C 10.076471 4.406672 12.172459 2.421670 10.187064 29 C 9.257036 4.947783 10.945541 2.421382 8.959808 30 C 10.190539 5.204645 12.115776 2.791943 10.024400 31 C 11.451319 6.618713 13.392893 4.230154 11.141232 32 H 4.771644 4.231917 4.832355 5.696926 5.925475 33 H 3.247460 3.810822 6.103122 4.673965 3.887819 34 H 2.644019 4.430025 5.190936 5.953005 4.134143 35 H 6.319822 4.864808 5.706910 4.855060 6.508481 36 H 5.987930 5.799206 4.310924 6.371330 6.459725 37 H 6.876799 4.681371 5.933981 5.332531 7.535321 38 H 3.771937 5.618760 5.064296 5.613402 3.253631 39 H 4.686742 7.215975 3.373129 7.353768 4.248617 40 H 4.576615 8.516307 2.162656 9.981156 5.824612 41 H 5.648963 9.387089 2.140922 9.782586 5.311076 42 H 1.081176 6.848188 4.882672 8.255961 3.151150 43 H 7.545268 1.079838 9.791164 2.941994 8.480718 44 H 3.134362 8.546859 5.754870 8.764131 1.080414 45 H 9.151741 2.730052 11.315509 2.161486 9.687320 46 H 7.431187 4.028049 8.798804 2.145881 7.197834 47 H 10.952610 5.071801 13.167735 3.406368 11.125330 48 H 9.584081 5.889879 11.097357 3.406282 9.060879 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527907 8.390403 33 H 5.777825 4.945364 6.873899 6.188574 7.049714 34 H 6.985786 6.416497 8.216156 7.736856 8.546333 35 H 6.174888 4.652193 7.114088 5.834929 6.967783 36 H 7.647703 6.341390 8.703460 7.575810 8.671488 37 H 6.463142 5.534452 7.556043 6.774804 7.691220 38 H 6.953306 5.251488 7.813087 6.339518 7.545545 39 H 8.744636 6.942999 9.630143 8.022096 9.308766 40 H 11.152237 10.223575 12.387280 11.555189 12.571279 41 H 11.163650 9.422914 12.095395 10.502771 11.794637 42 H 9.271256 8.578413 10.424427 9.811886 10.669294 43 H 2.918957 4.303486 4.249726 5.302156 5.278856 44 H 9.937156 8.431386 10.706450 9.320282 10.423636 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374522 3.334603 0.000000 34 H 9.924491 2.566977 1.782948 0.000000 35 H 8.216359 3.061723 4.256659 4.694776 0.000000 36 H 9.955447 2.505355 4.743356 4.526531 1.777876 37 H 9.003818 2.489527 4.906077 4.832811 1.774883 38 H 8.724914 4.038435 2.560079 3.504352 3.444075 39 H 10.465612 4.291171 4.512847 4.671385 3.443197 40 H 13.936261 4.519376 6.127593 4.697638 6.468645 41 H 12.945124 5.776034 6.578454 6.220293 5.492455 42 H 11.976999 4.679788 3.639199 2.536349 6.705832 43 H 6.621324 5.168724 4.626628 5.191911 5.927366 44 H 11.451992 6.865455 4.777051 5.185850 7.122939 45 H 4.587883 6.828337 5.988020 6.993150 6.630794 46 H 4.602632 5.585730 4.437684 5.914279 3.810969 47 H 2.673017 8.952836 7.771419 9.058211 8.129098 48 H 2.673021 8.063406 6.671882 8.275749 6.063585 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797242 0.000000 39 H 3.077615 4.621771 2.399862 0.000000 40 H 4.995307 6.212457 5.991675 4.955479 0.000000 41 H 4.453614 6.224428 4.735080 2.503623 4.296627 42 H 6.210655 6.993535 4.582501 5.349892 4.205979 43 H 6.844190 5.659188 6.596724 8.270925 9.355820 44 H 7.145232 8.296225 3.771422 4.611083 6.599767 45 H 7.949037 6.662833 7.476492 9.249033 11.191681 46 H 5.522661 4.943134 4.327214 5.919787 9.460111 47 H 9.684754 8.462136 8.848609 10.690279 13.295989 48 H 7.829892 7.198186 6.429638 8.000169 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132309 0.000000 43 H 10.429066 7.498143 0.000000 44 H 5.515671 4.167305 9.335134 0.000000 45 H 11.601650 9.297559 2.271420 10.387055 0.000000 46 H 8.400224 7.998492 4.771074 7.636418 4.294261 47 H 13.148885 11.253792 4.707471 11.655037 2.462724 48 H 10.447393 10.229881 6.321821 9.306449 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465434643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000290 -0.000003068 -0.000001759 2 9 0.000000303 -0.000002457 -0.000000607 3 9 -0.000000042 0.000001244 -0.000000255 4 8 -0.000000224 0.000001409 0.000000553 5 7 0.000000083 -0.000001063 0.000002900 6 7 0.000000184 0.000000101 -0.000001167 7 7 -0.000000350 0.000000323 0.000003714 8 7 -0.000000329 -0.000001348 0.000004601 9 7 -0.000000238 0.000002700 0.000000082 10 6 0.000000065 0.000000030 0.000000028 11 6 0.000000144 -0.000000504 -0.000001681 12 6 -0.000000028 -0.000001352 0.000001294 13 6 0.000000050 0.000000345 -0.000000005 14 6 0.000000066 0.000001015 -0.000002809 15 6 0.000000346 -0.000001240 -0.000001698 16 6 0.000000012 -0.000000870 -0.000000294 17 6 -0.000000228 0.000001916 0.000000126 18 6 0.000000173 -0.000001109 -0.000001535 19 6 0.000000116 -0.000000643 -0.000000455 20 6 -0.000000224 0.000002250 0.000000165 21 6 -0.000000123 -0.000002156 0.000003504 22 6 0.000000444 -0.000002819 -0.000001684 23 6 -0.000000107 0.000000954 -0.000000305 24 6 0.000000095 -0.000000238 -0.000001003 25 6 -0.000000101 0.000000232 0.000004776 26 6 -0.000000030 -0.000001141 -0.000001336 27 6 -0.000000147 0.000001260 -0.000000283 28 6 0.000000072 -0.000000363 -0.000000739 29 6 -0.000000397 0.000002082 -0.000000282 30 6 -0.000000144 0.000001271 -0.000000489 31 6 0.000000034 0.000002190 -0.000000190 32 1 0.000000205 -0.000001425 -0.000002106 33 1 0.000000033 -0.000001419 0.000001507 34 1 0.000000200 -0.000002559 0.000000813 35 1 -0.000000030 0.000002009 -0.000002379 36 1 0.000000045 0.000001479 -0.000002894 37 1 0.000000197 0.000000679 -0.000004039 38 1 -0.000000229 0.000001494 0.000001783 39 1 -0.000000301 0.000002887 0.000000456 40 1 0.000000191 -0.000001622 -0.000000719 41 1 -0.000000335 0.000003453 0.000000312 42 1 0.000000088 -0.000003138 0.000002954 43 1 0.000000474 -0.000003760 -0.000001599 44 1 -0.000000458 0.000001053 0.000005758 45 1 0.000000336 -0.000002361 -0.000001720 46 1 -0.000000117 0.000001894 -0.000000310 47 1 0.000000225 -0.000000951 -0.000001165 48 1 -0.000000288 0.000003333 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000071 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= -4.09D-12 DEPred=-1.65D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.46757285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.447752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751456 -1.560175 2.611999 2 9 0 -3.552203 -0.911052 1.745663 3 9 0 -6.943079 -0.983023 -1.477791 4 8 0 -0.785010 0.298131 -1.230229 5 7 0 -2.192975 2.003644 0.779016 6 7 0 1.566529 -1.041448 0.239810 7 7 0 -1.985844 2.739954 -0.332029 8 7 0 -3.815949 3.469096 0.763739 9 7 0 8.688770 0.796595 -1.724862 10 6 0 -1.505400 -0.183545 -0.122289 11 6 0 -0.868996 -1.543432 0.285285 12 6 0 -1.379010 0.831670 1.039057 13 6 0 -2.976901 -0.398783 -0.489382 14 6 0 -0.780944 -2.493038 -0.912059 15 6 0 0.495679 -1.356670 0.897390 16 6 0 -3.934025 -0.757220 0.457713 17 6 0 -3.423585 -0.245637 -1.802497 18 6 0 2.664845 -0.936508 1.069396 19 6 0 -5.270647 -0.959326 0.161971 20 6 0 -4.756607 -0.439891 -2.153050 21 6 0 -3.293489 2.441118 1.410236 22 6 0 2.410089 -1.179638 2.391554 23 6 0 -5.655600 -0.793365 -1.159909 24 6 0 3.969119 -0.574428 0.483279 25 6 0 -2.982689 3.607689 -0.296105 26 6 0 5.153925 -0.668032 1.225167 27 6 0 4.027193 -0.127081 -0.842706 28 6 0 6.370071 -0.314285 0.662836 29 6 0 5.239208 0.227645 -1.415838 30 6 0 6.414210 0.136012 -0.662040 31 6 0 7.674190 0.501967 -1.251091 32 1 0 -1.523723 -1.975479 1.049588 33 1 0 -0.333116 1.138585 1.117544 34 1 0 -1.706391 0.406853 1.987940 35 1 0 -0.117200 -2.072670 -1.668203 36 1 0 -1.769030 -2.648660 -1.351131 37 1 0 -0.384589 -3.459321 -0.593070 38 1 0 -1.019280 1.235610 -1.346951 39 1 0 -2.698144 0.024369 -2.560895 40 1 0 -5.980144 -1.232967 0.932578 41 1 0 -5.100883 -0.321986 -3.173274 42 1 0 -3.660571 1.989014 2.321167 43 1 0 3.088552 -1.148566 3.231060 44 1 0 -3.105021 4.364414 -1.057483 45 1 0 5.132280 -1.031741 2.246781 46 1 0 3.108898 -0.059962 -1.414127 47 1 0 7.285546 -0.389796 1.238636 48 1 0 5.282080 0.576178 -2.441615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536160 4.239742 6.294796 0.000000 5 N 4.972957 3.358178 6.047879 2.988010 0.000000 6 N 2.561387 5.337229 8.681417 3.079809 4.867977 7 N 5.886530 4.483317 6.304562 2.865531 1.348881 8 N 7.040654 4.496602 5.884281 4.818456 2.186739 9 N 9.346854 12.837523 15.734763 9.499770 11.231150 10 C 3.803267 2.864946 5.660822 1.406593 2.463515 11 C 2.835444 3.119648 6.349565 2.386460 3.818172 12 C 3.568467 2.873872 6.370753 2.405652 1.450408 13 C 4.986787 2.364069 4.129026 2.416388 2.827549 14 C 3.954424 4.152835 6.369623 2.809247 5.007365 15 C 1.745486 4.159746 7.817686 2.984173 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279765 17 C 6.216651 3.612307 3.610541 2.754134 3.638389 18 C 2.535675 6.253773 9.939946 4.325981 5.685704 19 C 6.529117 2.337405 2.342308 4.862135 4.316480 20 C 7.368818 4.107621 2.351941 4.143653 4.597835 21 C 5.815166 3.378830 5.777971 4.225745 1.341996 22 C 1.715946 6.003186 10.123845 5.050720 5.824239 23 C 7.474333 3.588939 1.339634 4.991890 4.855148 24 C 3.982023 7.633951 11.094540 5.128275 6.686204 25 C 7.007691 4.991211 6.177031 4.081122 2.086264 26 C 4.701166 8.725058 12.399303 6.498722 7.830316 27 C 4.971841 8.047454 11.021926 4.846471 6.772035 28 C 6.076209 9.999008 13.500720 7.426569 8.871981 29 C 6.289650 9.411728 12.242453 6.027488 7.950402 30 C 6.757453 10.306443 13.428882 7.223426 8.924591 31 C 8.191468 11.705086 14.694255 8.461681 10.185151 32 H 2.791065 2.394213 6.061520 3.303417 4.044073 33 H 3.270015 3.867566 7.411383 2.534286 2.078943 34 H 3.209309 2.280919 6.431636 3.349235 2.061068 35 H 4.397425 4.980270 6.914927 2.501697 5.187876 36 H 4.821209 3.973553 5.437019 3.109098 5.134315 37 H 3.894846 4.690110 7.066015 3.832069 5.915815 38 H 5.159962 4.537413 6.326993 0.973331 2.546993 39 H 6.416335 4.488972 4.495267 2.346423 3.915064 40 H 6.945643 2.580628 2.607603 5.831931 4.984164 41 H 8.321801 5.190506 2.589463 4.773545 5.430017 42 H 5.669859 2.958603 5.834376 4.872407 2.128915 43 H 2.452484 6.808997 11.083064 6.082805 6.621441 44 H 7.964815 5.990672 6.595638 4.684757 3.126947 45 H 4.427669 8.699766 12.636816 6.990886 8.063948 46 H 4.900803 7.421516 10.094471 3.914661 6.097394 47 H 6.778662 10.862117 14.497747 8.467727 9.786836 48 H 7.115446 9.888867 12.361819 6.193088 8.263568 6 7 8 9 10 6 N 0.000000 7 N 5.219709 0.000000 8 N 7.042057 2.254249 0.000000 9 N 7.613452 10.939105 13.027025 0.000000 10 C 3.209963 2.970129 4.411969 10.365809 0.000000 11 C 2.487135 4.469433 5.834285 10.043272 1.555769 12 C 3.581001 2.426865 3.601456 10.440338 1.547696 13 C 4.646234 3.295243 4.151482 11.791658 1.531796 14 C 2.990743 5.401150 6.896853 10.057724 2.546041 15 C 1.295568 4.944872 6.472713 8.867891 2.533827 16 C 5.512201 4.080359 4.239025 12.903988 2.561976 17 C 5.450282 3.625346 4.531971 12.157361 2.550762 18 C 1.380407 6.091739 7.842414 6.862885 4.402046 19 C 6.838112 4.971784 4.699914 14.195376 3.854831 20 C 6.787466 4.593981 4.967160 13.508900 3.841881 21 C 6.092449 2.198801 1.321991 12.494311 3.526295 22 C 2.315316 6.488863 7.938769 7.763517 4.758431 23 C 7.360701 5.161089 5.025267 14.443272 4.321192 24 C 2.459639 6.863778 8.777017 5.388013 5.521762 25 C 6.526643 1.322102 1.355286 12.089936 4.072598 26 C 3.738954 8.063222 9.888750 4.831452 6.811533 27 C 2.839503 6.681115 8.776561 4.833391 5.579586 28 C 4.876652 8.952064 10.866423 3.508778 7.915589 29 C 4.223782 7.725783 9.861715 3.509798 6.879831 30 C 5.069493 8.800587 10.853499 2.596070 7.944411 31 C 6.473672 9.958390 12.036888 1.157859 9.274103 32 H 3.328335 4.935356 5.914339 10.939697 2.141181 33 H 3.021855 2.719772 4.205542 9.465233 2.158579 34 H 3.983157 3.302077 3.914873 11.045187 2.200462 35 H 2.745702 5.332780 7.092690 9.261803 2.808156 36 H 4.029911 5.488419 6.788924 11.017034 2.767010 37 H 3.216623 6.408056 7.849721 10.085614 3.494075 38 H 3.793312 2.056056 4.155097 9.725316 1.936520 39 H 5.212231 3.584636 4.916179 11.443648 2.722621 40 H 7.580824 5.773887 5.178962 15.045204 4.715652 41 H 7.524703 5.210721 5.614573 13.910559 4.717539 42 H 6.390486 3.226154 2.154151 13.049844 3.916025 43 H 3.357917 7.318860 8.665022 7.727047 5.768935 44 H 7.261521 2.101835 2.150317 12.339701 4.910938 45 H 4.091773 8.458348 10.125599 5.636078 7.098643 46 H 2.465304 5.913279 8.071608 5.653778 4.793315 47 H 5.842042 9.910651 11.762643 3.486958 8.898055 48 H 4.859225 7.871150 10.070620 3.488245 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168952 3.064414 1.393396 3.851137 4.491651 17 C 3.545282 3.662691 1.395439 3.581514 4.887168 18 C 3.670317 4.413631 5.877775 4.268772 2.216169 19 C 4.441949 4.372846 2.449437 4.864488 5.826597 20 C 4.719830 4.818151 2.436562 4.643421 6.142651 21 C 4.797950 2.528503 3.431300 6.004317 5.389248 22 C 3.914220 4.497986 6.158668 4.777193 2.434920 23 C 5.055963 5.075965 2.789397 5.168422 6.510609 24 C 4.938171 5.557741 7.015990 5.309532 3.584436 25 C 5.598193 3.472856 4.011136 6.515055 6.178053 26 C 6.158351 6.705445 8.313995 6.566663 4.720267 27 C 5.220258 5.804074 7.018261 5.359174 4.124490 28 C 7.352377 7.842385 9.418101 7.639651 5.970768 29 C 6.583365 7.084643 8.291873 6.625567 5.510186 30 C 7.534126 8.006994 9.407910 7.664506 6.299916 31 C 8.917967 9.344191 10.716216 8.976318 7.720202 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858853 1.092818 3.454752 4.184318 2.638496 34 H 2.721007 1.089966 2.898339 4.204261 3.024636 35 H 2.159029 4.166127 3.517016 1.090422 2.733230 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446551 2.690529 3.761482 3.748611 39 H 3.728877 3.918099 2.132587 3.568144 4.905864 40 H 5.161319 5.044255 3.425975 5.658811 6.477100 41 H 5.600217 5.738205 3.423518 5.337456 6.997312 42 H 4.941243 2.861602 3.750755 6.231756 5.522241 43 H 4.949314 5.355869 7.154970 5.826323 3.494613 44 H 6.457978 4.455881 4.798667 7.242039 7.036858 45 H 6.334400 6.879520 8.581727 6.861478 4.839888 46 H 4.573000 5.191767 6.164974 4.615496 3.722026 47 H 8.290737 8.752505 10.406918 8.609145 6.866848 48 H 7.054393 7.520005 8.542395 6.965622 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767131 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391966 8.106093 2.427626 0.000000 21 C 3.398080 4.190135 6.857571 4.126783 4.810191 22 C 6.645747 7.245287 1.368252 8.000830 8.518344 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905299 7.744995 1.475048 9.253359 9.116283 25 C 4.530531 4.160737 7.376244 5.128568 4.793531 26 C 9.120733 9.105979 2.508359 10.482697 10.472967 27 C 8.091301 7.513279 2.483404 9.388921 8.886507 28 C 10.315651 10.099420 3.779041 11.669329 11.478151 29 C 9.414263 8.684324 3.762842 10.693709 10.045167 30 C 10.446898 9.911030 4.266838 11.764975 11.284588 31 C 11.800686 11.136587 5.705033 13.103469 12.499013 32 H 2.764783 3.838778 4.315548 3.982445 4.802755 33 H 4.122620 4.471433 3.646381 5.449180 5.723255 34 H 2.942619 4.212114 4.664338 4.231374 5.212349 35 H 4.562684 3.779983 4.065106 5.580957 4.942179 36 H 3.396567 2.952254 5.333823 4.171888 3.800967 37 H 4.583011 4.585409 4.292718 5.540183 5.537602 38 H 3.965340 2.860472 4.912190 5.016842 4.174292 39 H 3.354143 1.083668 6.547057 3.872909 2.149220 40 H 2.153704 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330020 4.696214 7.080713 3.993392 5.207638 43 H 7.560502 8.280092 2.212982 8.906814 9.541351 44 H 5.405016 4.680716 8.118790 5.875305 5.197053 45 H 9.245216 9.498287 2.735606 10.610022 10.839690 46 H 7.320705 6.546652 2.670843 8.573781 7.909268 47 H 11.252716 11.133498 4.656008 12.615132 12.510775 48 H 9.752981 8.767694 4.633069 10.977088 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826688 0.000000 23 C 4.758897 8.821420 0.000000 24 C 7.918222 2.537394 9.766434 0.000000 25 C 2.090236 7.695718 5.221100 8.150165 0.000000 26 C 9.003325 3.025035 11.070237 1.401045 9.316682 27 C 8.078600 3.766077 9.710873 1.400616 7.961516 28 C 10.076469 4.406671 12.172456 2.421670 10.187030 29 C 9.257055 4.947786 10.945538 2.421382 8.959804 30 C 10.190548 5.204647 12.115772 2.791944 10.024379 31 C 11.451329 6.618716 13.392890 4.230155 11.141211 32 H 4.771632 4.231916 4.832358 5.696926 5.925474 33 H 3.247472 3.810831 6.103119 4.673963 3.887817 34 H 2.644022 4.430042 5.190928 5.953010 4.134145 35 H 6.319801 4.864805 5.706914 4.855060 6.508469 36 H 5.987902 5.799203 4.310930 6.371331 6.459718 37 H 6.876781 4.681363 5.933986 5.332533 7.535314 38 H 3.771917 5.618756 5.064305 5.613386 3.253616 39 H 4.686682 7.215984 3.373129 7.353771 4.248579 40 H 4.576591 8.516307 2.162656 9.981152 5.824634 41 H 5.648892 9.387097 2.140922 9.782589 5.311044 42 H 1.081176 6.848228 4.882588 8.255982 3.151150 43 H 7.545309 1.079838 9.791169 2.941996 8.480734 44 H 3.134362 8.546860 5.754879 8.764106 1.080414 45 H 9.151729 2.730047 11.315509 2.161486 9.687276 46 H 7.431217 4.028053 8.798804 2.145880 7.197853 47 H 10.952603 5.071799 13.167732 3.406368 11.125286 48 H 9.584108 5.889884 11.097354 3.406282 9.060887 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148986 8.075960 7.527902 8.390402 33 H 5.777808 4.945380 6.873885 6.188588 7.049714 34 H 6.985781 6.416512 8.216153 7.736870 8.546339 35 H 6.174898 4.652178 7.114095 5.834915 6.967780 36 H 7.647713 6.341377 8.703467 7.575798 8.671486 37 H 6.463159 5.534434 7.556056 6.774788 7.691219 38 H 6.953280 5.251484 7.813061 6.339511 7.545528 39 H 8.744637 6.943002 9.630143 8.022096 9.308765 40 H 11.152232 10.223572 12.387274 11.555185 12.571274 41 H 11.163652 9.422915 12.095396 10.502769 11.794636 42 H 9.271270 8.578442 10.424443 9.811915 10.669318 43 H 2.918953 4.303493 4.249725 5.302164 5.278861 44 H 9.937112 8.431378 10.706404 9.320269 10.423604 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374524 3.334600 0.000000 34 H 9.924498 2.566978 1.782948 0.000000 35 H 8.216355 3.061722 4.256661 4.694779 0.000000 36 H 9.955444 2.505355 4.743356 4.526531 1.777876 37 H 9.003816 2.489526 4.906076 4.832813 1.774883 38 H 8.724898 4.038435 2.560072 3.504348 3.444077 39 H 10.465610 4.291182 4.512842 4.671377 3.443217 40 H 13.936257 4.519370 6.127594 4.697634 6.468638 41 H 12.945122 5.776043 6.578449 6.220282 5.492471 42 H 11.977025 4.679768 3.639216 2.536354 6.705805 43 H 6.621330 5.168722 4.626643 5.191932 5.927360 44 H 11.451959 6.865457 4.777047 5.185851 7.122928 45 H 4.587883 6.828345 5.987992 6.993138 6.630813 46 H 4.602633 5.585721 4.437717 5.914303 3.810939 47 H 2.673017 8.952841 7.771397 9.058203 8.129110 48 H 2.673022 8.063399 6.671906 8.275768 6.063562 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077640 4.621793 2.399864 0.000000 40 H 4.995298 6.212447 5.991686 4.955479 0.000000 41 H 4.453635 6.224448 4.735086 2.503623 4.296627 42 H 6.210613 6.993510 4.582480 5.349824 4.205920 43 H 6.844185 5.659176 6.596725 8.270936 9.355822 44 H 7.145230 8.296220 3.771409 4.611050 6.599800 45 H 7.949056 6.662863 7.476462 9.249036 11.191676 46 H 5.522636 4.943099 4.327225 5.919791 9.460109 47 H 9.684767 8.462157 8.848579 10.690277 13.295983 48 H 7.829871 7.198159 6.429640 8.000168 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132218 0.000000 43 H 10.429074 7.498198 0.000000 44 H 5.515649 4.167306 9.335144 0.000000 45 H 11.601655 9.297565 2.271404 10.387001 0.000000 46 H 8.400225 7.998527 4.771083 7.636432 4.294261 47 H 13.148885 11.253803 4.707467 11.654980 2.462723 48 H 10.447390 10.229916 6.321831 9.306450 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4472905867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1446 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000388 -0.000003252 -0.000001869 2 9 0.000000155 -0.000002400 -0.000000476 3 9 -0.000000166 0.000001214 -0.000000358 4 8 -0.000000149 0.000001335 0.000000556 5 7 -0.000000247 -0.000001161 0.000002781 6 7 0.000000022 -0.000000565 -0.000001411 7 7 -0.000000146 0.000000225 0.000003583 8 7 0.000000039 -0.000001043 0.000004942 9 7 -0.000000239 0.000002794 0.000000118 10 6 0.000000112 -0.000000214 0.000000194 11 6 0.000000089 -0.000000411 -0.000001591 12 6 0.000000204 -0.000001410 0.000001364 13 6 -0.000000123 0.000000340 -0.000000235 14 6 0.000000052 0.000001051 -0.000002830 15 6 0.000000216 -0.000000771 -0.000001644 16 6 0.000000201 -0.000000902 -0.000000371 17 6 -0.000000230 0.000001935 0.000000215 18 6 0.000000125 -0.000001155 -0.000001279 19 6 -0.000000091 -0.000000617 -0.000000571 20 6 -0.000000201 0.000002225 0.000000102 21 6 0.000000063 -0.000001952 0.000003359 22 6 0.000000317 -0.000002621 -0.000001405 23 6 0.000000094 0.000000989 -0.000000062 24 6 0.000000059 -0.000000308 -0.000001054 25 6 -0.000000635 0.000000008 0.000004803 26 6 0.000000386 -0.000001081 -0.000001165 27 6 -0.000000073 0.000001342 -0.000000705 28 6 0.000000150 -0.000000332 -0.000001141 29 6 -0.000000048 0.000002115 -0.000000097 30 6 -0.000000037 0.000001271 -0.000000379 31 6 -0.000000411 0.000001972 -0.000000070 32 1 0.000000356 -0.000001404 -0.000002191 33 1 -0.000000026 -0.000001349 0.000001590 34 1 0.000000164 -0.000002592 0.000000779 35 1 -0.000000019 0.000001990 -0.000002416 36 1 0.000000055 0.000001508 -0.000002875 37 1 0.000000204 0.000000682 -0.000004067 38 1 -0.000000248 0.000001630 0.000001684 39 1 -0.000000273 0.000002850 0.000000457 40 1 0.000000232 -0.000001621 -0.000000656 41 1 -0.000000329 0.000003431 0.000000293 42 1 0.000000088 -0.000003102 0.000002913 43 1 0.000000444 -0.000003642 -0.000001644 44 1 -0.000000462 0.000001014 0.000005796 45 1 0.000000329 -0.000002370 -0.000001740 46 1 -0.000000159 0.000001968 -0.000000297 47 1 0.000000129 -0.000000978 -0.000001171 48 1 -0.000000359 0.000003362 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005796 RMS 0.000001585 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 0.000000076 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= 8.00D-11 DEPred=-3.45D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.98646778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095634D-03 Quartic linear search produced a step of -0.87807. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87656 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 3.14046 D101 -3.13299 0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00001 0.00000 0.00001 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00001 -3.11944 D105 3.13464 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.873076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560129 2.612009 2 9 0 -3.552214 -0.911038 1.745660 3 9 0 -6.943069 -0.983050 -1.477817 4 8 0 -0.785007 0.298138 -1.230223 5 7 0 -2.192994 2.003644 0.779018 6 7 0 1.566533 -1.041450 0.239811 7 7 0 -1.985883 2.739945 -0.332038 8 7 0 -3.815953 3.469113 0.763771 9 7 0 8.688780 0.796566 -1.724868 10 6 0 -1.505401 -0.183541 -0.122286 11 6 0 -0.868994 -1.543425 0.285291 12 6 0 -1.379021 0.831676 1.039060 13 6 0 -2.976899 -0.398786 -0.489387 14 6 0 -0.780940 -2.493033 -0.912050 15 6 0 0.495681 -1.356656 0.897395 16 6 0 -3.934028 -0.757217 0.457706 17 6 0 -3.423576 -0.245655 -1.802506 18 6 0 2.664848 -0.936497 1.069396 19 6 0 -5.270648 -0.959331 0.161956 20 6 0 -4.756594 -0.439917 -2.153066 21 6 0 -3.293486 2.441135 1.410263 22 6 0 2.410089 -1.179600 2.391558 23 6 0 -5.655593 -0.793384 -1.159928 24 6 0 3.969123 -0.574428 0.483276 25 6 0 -2.982719 3.607690 -0.296096 26 6 0 5.153935 -0.668078 1.225151 27 6 0 4.027194 -0.127046 -0.842697 28 6 0 6.370082 -0.314338 0.662819 29 6 0 5.239210 0.227673 -1.415830 30 6 0 6.414217 0.135997 -0.662045 31 6 0 7.674198 0.501944 -1.251096 32 1 0 -1.523719 -1.975471 1.049596 33 1 0 -0.333129 1.138598 1.117550 34 1 0 -1.706401 0.406857 1.987941 35 1 0 -0.117199 -2.072665 -1.668197 36 1 0 -1.769026 -2.648661 -1.351120 37 1 0 -0.384579 -3.459314 -0.593060 38 1 0 -1.019294 1.235611 -1.346956 39 1 0 -2.698130 0.024346 -2.560902 40 1 0 -5.980149 -1.232968 0.932561 41 1 0 -5.100864 -0.322023 -3.173293 42 1 0 -3.660550 1.989041 2.321206 43 1 0 3.088551 -1.148508 3.231066 44 1 0 -3.105063 4.364409 -1.057476 45 1 0 5.132291 -1.031819 2.246753 46 1 0 3.108895 -0.059894 -1.414108 47 1 0 7.285561 -0.389885 1.238608 48 1 0 5.282079 0.576234 -2.441597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437730 0.000000 3 F 8.733005 4.679089 0.000000 4 O 4.536145 4.239743 6.294797 0.000000 5 N 4.972938 3.358162 6.047880 2.988014 0.000000 6 N 2.561387 5.337243 8.681415 3.079811 4.867996 7 N 5.886516 4.483291 6.304537 2.865530 1.348880 8 N 7.040629 4.496597 5.884329 4.818477 2.186739 9 N 9.346852 12.837539 15.734762 9.499776 11.231183 10 C 3.803257 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568449 2.873866 6.370756 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827548 14 C 3.954432 4.152841 6.369613 2.809250 5.007366 15 C 1.745486 4.159758 7.817685 2.984168 4.305183 16 C 5.219141 1.352134 3.584909 3.725481 3.279755 17 C 6.216643 3.612307 3.610541 2.754136 3.638398 18 C 2.535675 6.253786 9.939946 4.325976 5.685717 19 C 6.529121 2.337405 2.342309 4.862135 4.316473 20 C 7.368813 4.107621 2.351941 4.143654 4.597842 21 C 5.815140 3.378831 5.778019 4.225763 1.341996 22 C 1.715946 6.003197 10.123846 5.050708 5.824234 23 C 7.474333 3.588939 1.339634 4.991890 4.855149 24 C 3.982023 7.633966 11.094539 5.128275 6.686225 25 C 7.007672 4.991191 6.177032 4.081135 2.086264 26 C 4.701166 8.725078 12.399303 6.498727 7.830357 27 C 4.971840 8.047463 11.021923 4.846466 6.772041 28 C 6.076209 9.999028 13.500721 7.426576 8.872024 29 C 6.289648 9.411738 12.242451 6.027487 7.950414 30 C 6.757452 10.306458 13.428881 7.223431 8.924621 31 C 8.191466 11.705102 14.694254 8.461686 10.185183 32 H 2.791068 2.394225 6.061523 3.303417 4.044070 33 H 3.269993 3.867563 7.411385 2.534285 2.078944 34 H 3.209291 2.280915 6.431641 3.349234 2.061067 35 H 4.397432 4.980274 6.914912 2.501698 5.187878 36 H 4.821215 3.973555 5.437006 3.109105 5.134314 37 H 3.894860 4.690120 7.066007 3.832070 5.915815 38 H 5.159953 4.537407 6.326981 0.973331 2.547000 39 H 6.416323 4.488973 4.495267 2.346424 3.915079 40 H 6.945651 2.580627 2.607603 5.831931 4.984153 41 H 8.321794 5.190506 2.589462 4.773547 5.430028 42 H 5.669829 2.958622 5.834451 4.872427 2.128915 43 H 2.452486 6.809008 11.083066 6.082790 6.621429 44 H 7.964798 5.990648 6.595627 4.684769 3.126946 45 H 4.427669 8.699789 12.636816 6.990892 8.064000 46 H 4.900801 7.421520 10.094466 3.914649 6.097378 47 H 6.778662 10.862140 14.497748 8.467737 9.786890 48 H 7.115444 9.888875 12.361816 6.193085 8.263569 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939156 13.027055 0.000000 10 C 3.209969 2.970122 4.411986 10.365819 0.000000 11 C 2.487135 4.469429 5.834299 10.043273 1.555769 12 C 3.581017 2.426867 3.601457 10.440361 1.547696 13 C 4.646238 3.295224 4.151512 11.791664 1.531797 14 C 2.990736 5.401144 6.896873 10.057719 2.546041 15 C 1.295568 4.944877 6.472718 8.867892 2.533827 16 C 5.512208 4.080331 4.239042 12.903997 2.561977 17 C 5.450278 3.625333 4.532024 12.157360 2.550763 18 C 1.380407 6.091760 7.842422 6.862884 4.402048 19 C 6.838117 4.971755 4.699939 14.195383 3.854831 20 C 6.787461 4.593964 4.967219 13.508898 3.841881 21 C 6.092466 2.198801 1.321991 12.494333 3.526312 22 C 2.315317 6.488866 7.938754 7.763514 4.758426 23 C 7.360700 5.161064 5.025313 14.443273 4.321192 24 C 2.459639 6.863812 8.777033 5.388013 5.521768 25 C 6.526667 1.322102 1.355286 12.089983 4.072604 26 C 3.738951 8.063278 9.888786 4.831451 6.811543 27 C 2.839509 6.681131 8.776562 4.833391 5.579587 28 C 4.876650 8.952125 10.866462 3.508777 7.915600 29 C 4.223787 7.725807 9.861722 3.509797 6.879835 30 C 5.069494 8.800633 10.853525 2.596070 7.944420 31 C 6.473673 9.958438 12.036916 1.157859 9.274112 32 H 3.328334 4.935347 5.914349 10.939697 2.141181 33 H 3.021878 2.719782 4.205535 9.465260 2.158579 34 H 3.983171 3.302077 3.914870 11.045208 2.200462 35 H 2.745696 5.332777 7.092711 9.261801 2.808155 36 H 4.029906 5.488409 6.788949 11.017031 2.767011 37 H 3.216610 6.408051 7.849739 10.085601 3.494075 38 H 3.793328 2.056057 4.155117 9.725342 1.936520 39 H 5.212222 3.584635 4.916238 11.443644 2.722621 40 H 7.580831 5.773856 5.178977 15.045212 4.715652 41 H 7.524695 5.210709 5.614641 13.910552 4.717539 42 H 6.390499 3.226154 2.154151 13.049853 3.916048 43 H 3.357917 7.318856 8.664995 7.727040 5.768928 44 H 7.261547 2.101834 2.150317 12.339758 4.910942 45 H 4.091766 8.458415 10.125646 5.636078 7.098654 46 H 2.465315 5.913268 8.071590 5.653778 4.793310 47 H 5.842039 9.910724 11.762693 3.486958 8.898069 48 H 4.859232 7.871160 10.070617 3.488245 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064411 1.393396 3.851137 4.491656 17 C 3.545277 3.662696 1.395439 3.581500 4.887162 18 C 3.670316 4.413641 5.877776 4.268769 2.216169 19 C 4.441951 4.372845 2.449437 4.864484 5.826601 20 C 4.719825 4.818155 2.436562 4.643407 6.142647 21 C 4.797962 2.528503 3.431333 6.004335 5.389252 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055961 5.075967 2.789396 5.168413 6.510608 24 C 4.938171 5.557758 7.015993 5.309527 3.584436 25 C 5.598198 3.472858 4.011139 6.515063 6.178059 26 C 6.158347 6.705475 8.314001 6.566645 4.720264 27 C 5.220263 5.804077 7.018261 5.359184 4.124493 28 C 7.352374 7.842416 9.418109 7.639636 5.970766 29 C 6.583370 7.084651 8.291875 6.625574 5.510188 30 C 7.534127 8.007015 9.407916 7.664502 6.299916 31 C 8.917968 9.344213 10.716221 8.976313 7.720202 32 H 1.095212 2.810894 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184322 2.638500 34 H 2.721005 1.089966 2.898341 4.204259 3.024638 35 H 2.159029 4.166129 3.517009 1.090422 2.733231 36 H 2.170126 4.240025 2.695085 1.092390 3.442962 37 H 2.162588 4.697374 4.012194 1.092042 2.723505 38 H 3.226432 2.446556 2.690520 3.761481 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905854 40 H 5.161322 5.044252 3.425975 5.658810 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941260 2.861602 3.750803 6.231780 5.522244 43 H 4.949314 5.355858 7.154966 5.826329 3.494613 44 H 6.457982 4.455883 4.798664 7.242045 7.036865 45 H 6.334390 6.879558 8.581735 6.861449 4.839881 46 H 4.573011 5.191755 6.164970 4.615522 3.722033 47 H 8.290732 8.752543 10.406928 8.609123 6.866844 48 H 7.054401 7.520005 8.542395 6.965638 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767125 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398104 4.190185 6.857575 4.126815 4.810246 22 C 6.645752 7.245280 1.368252 8.000835 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744991 1.475048 9.253365 9.116279 25 C 4.530520 4.160756 7.376260 5.128557 4.793547 26 C 9.120745 9.105978 2.508358 10.482706 10.472964 27 C 8.091305 7.513273 2.483404 9.388923 8.886500 28 C 10.315663 10.099419 3.779040 11.669339 11.478149 29 C 9.414268 8.684320 3.762842 10.693713 10.045162 30 C 10.446907 9.911028 4.266838 11.764982 11.284585 31 C 11.800696 11.136586 5.705032 13.103476 12.499010 32 H 2.764790 3.838776 4.315548 3.982451 4.802754 33 H 4.122619 4.471436 3.646395 5.449179 5.723258 34 H 2.942620 4.212119 4.664348 4.231376 5.212355 35 H 4.562681 3.779965 4.065105 5.580951 4.942161 36 H 3.396565 2.952240 5.333820 4.171882 3.800951 37 H 4.583015 4.585396 4.292711 5.540183 5.537588 38 H 3.965330 2.860462 4.912200 5.016831 4.174281 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330068 4.696277 7.080710 3.993453 5.207712 43 H 7.560506 8.280083 2.212982 8.906819 9.541346 44 H 5.404999 4.680728 8.118809 5.875286 5.197060 45 H 9.245228 9.498285 2.735605 10.610032 10.839687 46 H 7.320705 6.546643 2.670843 8.573780 7.909260 47 H 11.252730 11.133498 4.656008 12.615143 12.510774 48 H 9.752984 8.767689 4.633069 10.977090 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758944 8.821420 0.000000 24 C 7.918234 2.537393 9.766433 0.000000 25 C 2.090236 7.695713 5.221102 8.150193 0.000000 26 C 9.003354 3.025037 11.070239 1.401045 9.316733 27 C 8.078598 3.766073 9.710870 1.400616 7.961526 28 C 10.076500 4.406672 12.172458 2.421670 10.187085 29 C 9.257058 4.947782 10.945536 2.421382 8.959823 30 C 10.190566 5.204645 12.115773 2.791943 10.024420 31 C 11.451349 6.618713 13.392891 4.230154 11.141256 32 H 4.771642 4.231918 4.832360 5.696926 5.925474 33 H 3.247461 3.810824 6.103121 4.673985 3.887819 34 H 2.644019 4.430039 5.190932 5.953026 4.134143 35 H 6.319819 4.864809 5.706900 4.855057 6.508479 36 H 5.987925 5.799206 4.310918 6.371327 6.459725 37 H 6.876797 4.681369 5.933979 5.332522 7.535320 38 H 3.771935 5.618755 5.064293 5.613404 3.253629 39 H 4.686733 7.215972 3.373129 7.353762 4.248610 40 H 4.576613 8.516315 2.162656 9.981160 5.824616 41 H 5.648951 9.387089 2.140922 9.782580 5.311069 42 H 1.081176 6.848204 4.882661 8.255984 3.151150 43 H 7.545281 1.079838 9.791169 2.941993 8.480720 44 H 3.134362 8.546858 5.754870 8.764139 1.080414 45 H 9.151768 2.730053 11.315510 2.161485 9.687338 46 H 7.431198 4.028048 8.798799 2.145880 7.197839 47 H 10.952643 5.071802 13.167735 3.406368 11.125354 48 H 9.584102 5.889878 11.097351 3.406282 9.060894 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390402 33 H 5.777847 4.945385 6.873924 6.188598 7.049741 34 H 6.985810 6.416516 8.216182 7.736878 8.546358 35 H 6.174882 4.652190 7.114082 5.834925 6.967777 36 H 7.647696 6.341388 8.703453 7.575806 8.671482 37 H 6.463128 5.534444 7.556028 6.774793 7.691206 38 H 6.953310 5.251491 7.813093 6.339523 7.545552 39 H 8.744630 6.942991 9.630137 8.022088 9.308759 40 H 11.152243 10.223577 12.387286 11.555191 12.571283 41 H 11.163645 9.422905 12.095388 10.502760 11.794628 42 H 9.271287 8.578433 10.424461 9.811910 10.669325 43 H 2.918958 4.303484 4.249726 5.302155 5.278856 44 H 9.937170 8.431393 10.706468 9.320295 10.423653 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374551 3.334599 0.000000 34 H 9.924518 2.566974 1.782948 0.000000 35 H 8.216352 3.061723 4.256667 4.694778 0.000000 36 H 9.955440 2.505354 4.743360 4.526527 1.777876 37 H 9.003803 2.489527 4.906080 4.832811 1.774883 38 H 8.724922 4.038434 2.560082 3.504353 3.444076 39 H 10.465605 4.291177 4.512847 4.671382 3.443194 40 H 13.936265 4.519378 6.127592 4.697635 6.468634 41 H 12.945114 5.776041 6.578454 6.220289 5.492448 42 H 11.977033 4.679785 3.639200 2.536349 6.705828 43 H 6.621324 5.168725 4.626629 5.191925 5.927366 44 H 11.452013 6.865456 4.777051 5.185850 7.122937 45 H 4.587883 6.828334 5.988040 6.993175 6.630787 46 H 4.602633 5.585731 4.437702 5.914294 3.810970 47 H 2.673017 8.952834 7.771444 9.058239 8.129091 48 H 2.673021 8.063406 6.671906 8.275769 6.063581 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797243 0.000000 39 H 3.077625 4.621775 2.399858 0.000000 40 H 4.995293 6.212450 5.991675 4.955479 0.000000 41 H 4.453617 6.224431 4.735076 2.503623 4.296627 42 H 6.210646 6.993532 4.582499 5.349883 4.205973 43 H 6.844190 5.659186 6.596719 8.270922 9.355831 44 H 7.145235 8.296225 3.771420 4.611077 6.599773 45 H 7.949028 6.662817 7.476496 9.249029 11.191689 46 H 5.522662 4.943131 4.327215 5.919778 9.460110 47 H 9.684746 8.462119 8.848616 10.690273 13.295997 48 H 7.829889 7.198177 6.429644 8.000160 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429066 7.498162 0.000000 44 H 5.515665 4.167306 9.335133 0.000000 45 H 11.601646 9.297591 2.271423 10.387070 0.000000 46 H 8.400214 7.998506 4.771072 7.636420 4.294261 47 H 13.148879 11.253829 4.707472 11.655058 2.462724 48 H 10.447381 10.229904 6.321819 9.306461 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463330169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= 0.000000 -0.000001 -0.000002 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000580 -0.000003269 -0.000001970 2 9 0.000000202 -0.000002340 -0.000000618 3 9 -0.000000160 0.000001235 -0.000000327 4 8 -0.000000355 0.000001385 0.000000530 5 7 0.000000060 -0.000001145 0.000003190 6 7 -0.000000053 -0.000000257 -0.000001452 7 7 -0.000000178 0.000000096 0.000003711 8 7 0.000000057 -0.000001216 0.000004807 9 7 -0.000000374 0.000002801 0.000000167 10 6 -0.000000049 -0.000000098 0.000000058 11 6 0.000000162 -0.000000369 -0.000001649 12 6 -0.000000121 -0.000001389 0.000001149 13 6 -0.000000197 0.000000248 -0.000000025 14 6 0.000000067 0.000001016 -0.000002802 15 6 0.000000118 -0.000000962 -0.000001524 16 6 0.000000271 -0.000000915 -0.000000485 17 6 -0.000000068 0.000001952 0.000000412 18 6 0.000000165 -0.000001177 -0.000001041 19 6 0.000000172 -0.000000576 -0.000000376 20 6 -0.000000159 0.000002225 0.000000033 21 6 -0.000000047 -0.000001985 0.000003147 22 6 0.000000285 -0.000002745 -0.000001459 23 6 -0.000000124 0.000000956 -0.000000168 24 6 0.000000126 -0.000000347 -0.000001046 25 6 -0.000000683 0.000000237 0.000004820 26 6 0.000000435 -0.000001042 -0.000001207 27 6 -0.000000022 0.000001329 -0.000000732 28 6 0.000000084 -0.000000307 -0.000001211 29 6 0.000000025 0.000002132 -0.000000077 30 6 -0.000000137 0.000001291 -0.000000377 31 6 -0.000000206 0.000001973 -0.000000110 32 1 0.000000301 -0.000001413 -0.000002136 33 1 0.000000036 -0.000001388 0.000001464 34 1 0.000000220 -0.000002513 0.000000819 35 1 -0.000000023 0.000001999 -0.000002403 36 1 0.000000053 0.000001481 -0.000002891 37 1 0.000000209 0.000000666 -0.000004057 38 1 -0.000000147 0.000001567 0.000001748 39 1 -0.000000297 0.000002843 0.000000420 40 1 0.000000175 -0.000001600 -0.000000712 41 1 -0.000000352 0.000003422 0.000000262 42 1 0.000000159 -0.000003075 0.000002943 43 1 0.000000433 -0.000003695 -0.000001673 44 1 -0.000000459 0.000001011 0.000005757 45 1 0.000000293 -0.000002394 -0.000001676 46 1 -0.000000241 0.000001953 -0.000000311 47 1 0.000000113 -0.000000973 -0.000001188 48 1 -0.000000348 0.000003370 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005757 RMS 0.000001586 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 0.000000083 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= -7.37D-11 DEPred=-2.87D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.32938332D-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= 2.52095622D-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 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06744 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 -0.00000 0.00000 -0.00001 -0.00001 3.12610 D5 -2.89204 0.00000 0.00000 0.00001 0.00001 -2.89203 D6 -0.81316 0.00000 0.00000 0.00001 0.00001 -0.81315 D7 1.30979 0.00000 0.00000 0.00001 0.00001 1.30981 D8 3.02887 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02100 0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 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0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.578768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560180 2.611995 2 9 0 -3.552201 -0.911010 1.745676 3 9 0 -6.943093 -0.983025 -1.477760 4 8 0 -0.785017 0.298102 -1.230255 5 7 0 -2.192956 2.003643 0.778989 6 7 0 1.566526 -1.041467 0.239804 7 7 0 -1.985850 2.739932 -0.332075 8 7 0 -3.815898 3.469131 0.763748 9 7 0 8.688761 0.796655 -1.724824 10 6 0 -1.505400 -0.183559 -0.122303 11 6 0 -0.869001 -1.543446 0.285277 12 6 0 -1.378994 0.831668 1.039031 13 6 0 -2.976905 -0.398794 -0.489384 14 6 0 -0.780949 -2.493055 -0.912063 15 6 0 0.495674 -1.356684 0.897383 16 6 0 -3.934027 -0.757201 0.457725 17 6 0 -3.423595 -0.245674 -1.802499 18 6 0 2.664839 -0.936519 1.069394 19 6 0 -5.270653 -0.959303 0.161993 20 6 0 -4.756619 -0.439926 -2.153042 21 6 0 -3.293437 2.441152 1.410242 22 6 0 2.410080 -1.179639 2.391553 23 6 0 -5.655611 -0.793369 -1.159889 24 6 0 3.969113 -0.574432 0.483281 25 6 0 -2.982676 3.607689 -0.296131 26 6 0 5.153925 -0.668096 1.225154 27 6 0 4.027182 -0.127014 -0.842680 28 6 0 6.370071 -0.314334 0.662832 29 6 0 5.239196 0.227726 -1.415803 30 6 0 6.414204 0.136037 -0.662020 31 6 0 7.674182 0.502009 -1.251061 32 1 0 -1.523729 -1.975489 1.049581 33 1 0 -0.333098 1.138578 1.117505 34 1 0 -1.706368 0.406861 1.987921 35 1 0 -0.117202 -2.072692 -1.668208 36 1 0 -1.769035 -2.648675 -1.351137 37 1 0 -0.384598 -3.459339 -0.593072 38 1 0 -1.019288 1.235579 -1.346988 39 1 0 -2.698154 0.024309 -2.560907 40 1 0 -5.980148 -1.232922 0.932610 41 1 0 -5.100900 -0.322041 -3.173267 42 1 0 -3.660497 1.989070 2.321192 43 1 0 3.088540 -1.148551 3.231061 44 1 0 -3.105019 4.364403 -1.057516 45 1 0 5.132284 -1.031867 2.246746 46 1 0 3.108883 -0.059852 -1.414089 47 1 0 7.285550 -0.389891 1.238618 48 1 0 5.282064 0.576317 -2.441560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437714 0.000000 3 F 8.732991 4.679089 0.000000 4 O 4.536167 4.239743 6.294794 0.000000 5 N 4.972952 3.358159 6.047884 2.988013 0.000000 6 N 2.561388 5.337231 8.681420 3.079818 4.867969 7 N 5.886536 4.483290 6.304543 2.865530 1.348881 8 N 7.040641 4.496594 5.884335 4.818476 2.186739 9 N 9.346851 12.837509 15.734775 9.499770 11.231103 10 C 3.803265 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119664 6.349564 2.386460 3.818174 12 C 3.568463 2.873865 6.370757 2.405652 1.450408 13 C 4.986780 2.364069 4.129026 2.416387 2.827552 14 C 3.954425 4.152864 6.369632 2.809238 5.007366 15 C 1.745486 4.159750 7.817684 2.984180 4.305177 16 C 5.219130 1.352134 3.584909 3.725480 3.279756 17 C 6.216643 3.612307 3.610541 2.754133 3.638404 18 C 2.535674 6.253767 9.939945 4.325989 5.685690 19 C 6.529107 2.337405 2.342309 4.862134 4.316474 20 C 7.368808 4.107621 2.351941 4.143651 4.597848 21 C 5.815148 3.378826 5.778021 4.225761 1.341995 22 C 1.715946 6.003175 10.123837 5.050728 5.824224 23 C 7.474322 3.588939 1.339634 4.991888 4.855152 24 C 3.982023 7.633944 11.094543 5.128282 6.686181 25 C 7.007690 4.991189 6.177038 4.081134 2.086265 26 C 4.701166 8.725055 12.399305 6.498739 7.830321 27 C 4.971839 8.047439 11.021933 4.846462 6.771974 28 C 6.076209 9.999002 13.500726 7.426583 8.871975 29 C 6.289647 9.411712 12.242464 6.027481 7.950338 30 C 6.757451 10.306431 13.428890 7.223430 8.924554 31 C 8.191465 11.705073 14.694266 8.461682 10.185108 32 H 2.791064 2.394235 6.061513 3.303416 4.044079 33 H 3.270020 3.867562 7.411385 2.534286 2.078943 34 H 3.209294 2.280914 6.431642 3.349234 2.061067 35 H 4.397426 4.980294 6.914943 2.501689 5.187875 36 H 4.821210 3.973590 5.437030 3.109083 5.134317 37 H 3.894850 4.690142 7.066021 3.832062 5.915817 38 H 5.159972 4.537407 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346421 3.915085 40 H 6.945631 2.580626 2.607604 5.831930 4.984152 41 H 8.321790 5.190506 2.589462 4.773543 5.430034 42 H 5.669831 2.958616 5.834451 4.872425 2.128915 43 H 2.452486 6.808982 11.083052 6.082811 6.621419 44 H 7.964818 5.990646 6.595635 4.684768 3.126947 45 H 4.427670 8.699767 12.636813 6.990908 8.063980 46 H 4.900800 7.421497 10.094479 3.914637 6.097303 47 H 6.778662 10.862114 14.497752 8.467746 9.786846 48 H 7.115443 9.888848 12.361832 6.193072 8.263481 6 7 8 9 10 6 N 0.000000 7 N 5.219713 0.000000 8 N 7.042053 2.254248 0.000000 9 N 7.613454 10.939076 13.026957 0.000000 10 C 3.209963 2.970125 4.411988 10.365800 0.000000 11 C 2.487135 4.469430 5.834301 10.043275 1.555769 12 C 3.580990 2.426867 3.601457 10.440297 1.547696 13 C 4.646237 3.295230 4.151517 11.791657 1.531797 14 C 2.990744 5.401141 6.896878 10.057742 2.546040 15 C 1.295568 4.944875 6.472712 8.867892 2.533827 16 C 5.512203 4.080334 4.239044 12.903982 2.561977 17 C 5.450284 3.625342 4.532031 12.157370 2.550762 18 C 1.380407 6.091742 7.842393 6.862884 4.402044 19 C 6.838115 4.971758 4.699941 14.195375 3.854832 20 C 6.787469 4.593972 4.967227 13.508914 3.841881 21 C 6.092438 2.198800 1.321991 12.494241 3.526312 22 C 2.315317 6.488866 7.938741 7.763512 4.758427 23 C 7.360704 5.161070 5.025319 14.443280 4.321192 24 C 2.459640 6.863775 8.776985 5.388012 5.521758 25 C 6.526646 1.322103 1.355286 12.089893 4.072606 26 C 3.738951 8.063250 9.888745 4.831451 6.811537 27 C 2.839511 6.681066 8.776490 4.833390 5.579570 28 C 4.876650 8.952083 10.866405 3.508777 7.915591 29 C 4.223788 7.725732 9.861636 3.509796 6.879817 30 C 5.069495 8.800570 10.853447 2.596070 7.944405 31 C 6.473674 9.958366 12.036827 1.157859 9.274095 32 H 3.328335 4.935355 5.914358 10.939700 2.141182 33 H 3.021841 2.719781 4.205534 9.465182 2.158579 34 H 3.983140 3.302077 3.914871 11.045139 2.200462 35 H 2.745701 5.332772 7.092712 9.261821 2.808156 36 H 4.029911 5.488404 6.788957 11.017051 2.767007 37 H 3.216625 6.408049 7.849744 10.085643 3.494074 38 H 3.793321 2.056056 4.155116 9.725308 1.936520 39 H 5.212232 3.584645 4.916246 11.443661 2.722619 40 H 7.580826 5.773857 5.178976 15.045199 4.715652 41 H 7.524706 5.210719 5.614651 13.910579 4.717539 42 H 6.390469 3.226153 2.154150 13.049761 3.916048 43 H 3.357917 7.318857 8.664980 7.727036 5.768930 44 H 7.261529 2.101835 2.150317 12.339666 4.910944 45 H 4.091764 8.458405 10.125622 5.636079 7.098653 46 H 2.465318 5.913192 8.071510 5.653777 4.793289 47 H 5.842039 9.910688 11.762641 3.486958 8.898061 48 H 4.859234 7.871069 10.070515 3.488244 7.212907 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063790 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168960 3.064411 1.393396 3.851157 4.491651 17 C 3.545275 3.662697 1.395439 3.581504 4.887164 18 C 3.670316 4.413615 5.877773 4.268774 2.216169 19 C 4.441955 4.372845 2.449436 4.864507 5.826597 20 C 4.719824 4.818157 2.436562 4.643417 6.142648 21 C 4.797964 2.528503 3.431335 6.004340 5.389243 22 C 3.914220 4.497972 6.158662 4.777196 2.434920 23 C 5.055963 5.075967 2.789396 5.168431 6.510607 24 C 4.938172 5.557718 7.015989 5.309538 3.584436 25 C 5.598200 3.472858 4.011145 6.515063 6.178057 26 C 6.158347 6.705444 8.313999 6.566651 4.720264 27 C 5.220265 5.804020 7.018256 5.359206 4.124494 28 C 7.352375 7.842376 9.418105 7.639647 5.970766 29 C 6.583372 7.084589 8.291870 6.625598 5.510189 30 C 7.534129 8.006960 9.407910 7.664520 6.299916 31 C 8.917970 9.344153 10.716215 8.976334 7.720203 32 H 1.095212 2.810905 2.639337 2.160473 2.117562 33 H 2.858854 1.092818 3.454753 4.184313 2.638493 34 H 2.721007 1.089966 2.898342 4.204263 3.024624 35 H 2.159029 4.166122 3.517025 1.090422 2.733229 36 H 2.170125 4.240026 2.695095 1.092390 3.442963 37 H 2.162588 4.697374 4.012200 1.092042 2.723508 38 H 3.226431 2.446553 2.690525 3.761473 3.748618 39 H 3.728863 3.918107 2.132586 3.568120 4.905859 40 H 5.161327 5.044251 3.425975 5.658836 6.477100 41 H 5.600208 5.738212 3.423518 5.337445 6.997308 42 H 4.941262 2.861603 3.750803 6.231788 5.522233 43 H 4.949314 5.355849 7.154961 5.826330 3.494614 44 H 6.457984 4.455883 4.798670 7.242043 7.036864 45 H 6.334389 6.879540 8.581733 6.861448 4.839880 46 H 4.573013 5.191690 6.164964 4.615550 3.722034 47 H 8.290733 8.752507 10.406924 8.609131 6.866844 48 H 7.054405 7.519934 8.542389 6.965668 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629580 6.767131 0.000000 19 C 1.383788 2.789286 7.987235 0.000000 20 C 2.755617 1.391965 8.106093 2.427626 0.000000 21 C 3.398104 4.190188 6.857543 4.126815 4.810250 22 C 6.645738 7.245283 1.368252 8.000821 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905295 7.744999 1.475048 9.253358 9.116288 25 C 4.530522 4.160764 7.376239 5.128560 4.793556 26 C 9.120733 9.105986 2.508359 10.482697 10.472973 27 C 8.091294 7.513282 2.483405 9.388919 8.886514 28 C 10.315650 10.099429 3.779041 11.669330 11.478160 29 C 9.414256 8.684330 3.762842 10.693708 10.045178 30 C 10.446894 9.911038 4.266838 11.764975 11.284599 31 C 11.800681 11.136596 5.705032 13.103469 12.499025 32 H 2.764789 3.838764 4.315548 3.982447 4.802742 33 H 4.122618 4.471437 3.646364 5.449179 5.723259 34 H 2.942620 4.212120 4.664313 4.231376 5.212356 35 H 4.562703 3.779982 4.065108 5.580979 4.942184 36 H 3.396593 2.952238 5.333825 4.171914 3.800958 37 H 4.583030 4.585396 4.292724 5.540201 5.537593 38 H 3.965333 2.860471 4.912200 5.016835 4.174289 39 H 3.354143 1.083668 6.547058 3.872909 2.149220 40 H 2.153703 3.871879 8.651148 1.082637 3.412787 41 H 3.838627 2.167530 8.870426 3.399835 1.083183 42 H 3.330065 4.696279 7.080674 3.993450 5.207713 43 H 7.560489 8.280085 2.212981 8.906800 9.541344 44 H 5.405002 4.680738 8.118792 5.875289 5.197071 45 H 9.245217 9.498292 2.735604 10.610021 10.839692 46 H 7.320694 6.546652 2.670844 8.573777 7.909275 47 H 11.252717 11.133507 4.656008 12.615133 12.510784 48 H 9.752971 8.767700 4.633069 10.977087 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.826654 0.000000 23 C 4.758945 8.821412 0.000000 24 C 7.918185 2.537393 9.766436 0.000000 25 C 2.090236 7.695710 5.221108 8.150153 0.000000 26 C 9.003311 3.025038 11.070239 1.401045 9.316701 27 C 8.078527 3.766072 9.710877 1.400617 7.961459 28 C 10.076443 4.406672 12.172461 2.421670 10.187038 29 C 9.256976 4.947781 10.945545 2.421381 8.959743 30 C 10.190491 5.204644 12.115779 2.791943 10.024350 31 C 11.451265 6.618712 13.392898 4.230154 11.141174 32 H 4.771652 4.231916 4.832351 5.696927 5.925482 33 H 3.247461 3.810820 6.103121 4.673935 3.887819 34 H 2.644020 4.430016 5.190933 5.952979 4.134144 35 H 6.319819 4.864807 5.706929 4.855065 6.508476 36 H 5.987934 5.799206 4.310941 6.371336 6.459725 37 H 6.876802 4.681372 5.933991 5.332544 7.535321 38 H 3.771932 5.618765 5.064299 5.613393 3.253628 39 H 4.686738 7.215982 3.373129 7.353777 4.248620 40 H 4.576611 8.516295 2.162656 9.981148 5.824616 41 H 5.648956 9.387092 2.140922 9.782596 5.311079 42 H 1.081176 6.848179 4.882660 8.255932 3.151150 43 H 7.545262 1.079838 9.791158 2.941992 8.480717 44 H 3.134362 8.546858 5.754878 8.764103 1.080414 45 H 9.151741 2.730055 11.315508 2.161485 9.687325 46 H 7.431121 4.028046 8.798808 2.145881 7.197761 47 H 10.952590 5.071802 13.167737 3.406368 11.125312 48 H 9.584008 5.889877 11.097362 3.406282 9.060795 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806700 6.148993 8.075957 7.527910 8.390405 33 H 5.777809 4.945309 6.873874 6.188518 7.049672 34 H 6.985769 6.416456 8.216133 7.736813 8.546298 35 H 6.174886 4.652212 7.114090 5.834949 6.967794 36 H 7.647702 6.341406 8.703462 7.575827 8.671499 37 H 6.463144 5.534482 7.556051 6.774836 7.691241 38 H 6.953305 5.251461 7.813081 6.339489 7.545527 39 H 8.744646 6.943007 9.630154 8.022105 9.308777 40 H 11.152229 10.223568 12.387271 11.555181 12.571271 41 H 11.163660 9.422927 12.095407 10.502786 11.794652 42 H 9.271239 8.578362 10.424400 9.811829 10.669249 43 H 2.918959 4.303481 4.249725 5.302151 5.278853 44 H 9.937142 8.431327 10.706423 9.320214 10.423584 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374476 3.334610 0.000000 34 H 9.924453 2.566989 1.782948 0.000000 35 H 8.216371 3.061722 4.256649 4.694775 0.000000 36 H 9.955459 2.505355 4.743352 4.526537 1.777876 37 H 9.003842 2.489526 4.906074 4.832815 1.774883 38 H 8.724893 4.038435 2.560076 3.504350 3.444068 39 H 10.465623 4.291164 4.512848 4.671383 3.443202 40 H 13.936253 4.519376 6.127591 4.697634 6.468664 41 H 12.945140 5.776027 6.578455 6.220290 5.492470 42 H 11.976948 4.679797 3.639201 2.536350 6.705831 43 H 6.621320 5.168724 4.626628 5.191902 5.927365 44 H 11.451931 6.865462 4.777051 5.185851 7.122935 45 H 4.587883 6.828333 5.988022 6.993145 6.630783 46 H 4.602633 5.585734 4.437615 5.914231 3.811000 47 H 2.673017 8.952835 7.771402 9.058193 8.129095 48 H 2.673021 8.063410 6.671815 8.275699 6.063612 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955953 4.797237 0.000000 39 H 3.077604 4.621766 2.399868 0.000000 40 H 4.995331 6.212473 5.991677 4.955479 0.000000 41 H 4.453617 6.224432 4.735085 2.503623 4.296628 42 H 6.210661 6.993540 4.582497 5.349886 4.205969 43 H 6.844191 5.659189 6.596731 8.270932 9.355805 44 H 7.145231 8.296225 3.771420 4.611089 6.599775 45 H 7.949027 6.662820 7.476501 9.249043 11.191672 46 H 5.522684 4.943176 4.327174 5.919793 9.460104 47 H 9.684753 8.462138 8.848607 10.690290 13.295980 48 H 7.829916 7.198228 6.429600 8.000177 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132298 0.000000 43 H 10.429068 7.498134 0.000000 44 H 5.515678 4.167306 9.335134 0.000000 45 H 11.601657 9.297558 2.271427 10.387061 0.000000 46 H 8.400237 7.998431 4.771069 7.636344 4.294261 47 H 13.148897 11.253771 4.707472 11.655019 2.462724 48 H 10.447410 10.229813 6.321815 9.306360 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618532 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471523127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2305 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 1265. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000169 -0.000002930 -0.000001665 2 9 0.000000398 -0.000002514 -0.000000477 3 9 0.000000113 0.000001248 -0.000000257 4 8 0.000000059 0.000001560 0.000000663 5 7 -0.000000098 -0.000000868 0.000002361 6 7 0.000000382 -0.000000071 -0.000001040 7 7 -0.000000229 0.000000446 0.000003456 8 7 -0.000000620 -0.000001496 0.000004714 9 7 -0.000000108 0.000002586 0.000000013 10 6 0.000000008 0.000000256 -0.000000120 11 6 0.000000176 -0.000000549 -0.000001692 12 6 0.000000092 -0.000001518 0.000001265 13 6 0.000000303 0.000000450 0.000000010 14 6 0.000000103 0.000000984 -0.000002857 15 6 0.000000252 -0.000001186 -0.000001637 16 6 -0.000000192 -0.000000905 -0.000000286 17 6 -0.000000387 0.000001915 -0.000000096 18 6 0.000000243 -0.000000944 -0.000001713 19 6 0.000000021 -0.000000688 -0.000000527 20 6 -0.000000295 0.000002197 0.000000276 21 6 -0.000000298 -0.000001934 0.000003848 22 6 0.000000433 -0.000002746 -0.000001886 23 6 -0.000000131 0.000000924 -0.000000365 24 6 0.000000114 -0.000000320 -0.000000979 25 6 0.000000393 -0.000000193 0.000004998 26 6 -0.000000263 -0.000001029 -0.000001394 27 6 -0.000000129 0.000001146 -0.000000148 28 6 0.000000060 -0.000000444 -0.000000648 29 6 -0.000000481 0.000002046 -0.000000344 30 6 -0.000000025 0.000001250 -0.000000581 31 6 -0.000000165 0.000002307 -0.000000129 32 1 0.000000158 -0.000001375 -0.000001988 33 1 0.000000071 -0.000001465 0.000001497 34 1 0.000000175 -0.000002589 0.000000897 35 1 -0.000000077 0.000001988 -0.000002338 36 1 0.000000006 0.000001461 -0.000002930 37 1 0.000000173 0.000000665 -0.000004007 38 1 -0.000000367 0.000001478 0.000001755 39 1 -0.000000315 0.000002949 0.000000498 40 1 0.000000207 -0.000001639 -0.000000742 41 1 -0.000000308 0.000003451 0.000000356 42 1 0.000000071 -0.000003150 0.000003002 43 1 0.000000456 -0.000003780 -0.000001553 44 1 -0.000000459 0.000001019 0.000005767 45 1 0.000000371 -0.000002270 -0.000001717 46 1 -0.000000039 0.000001932 -0.000000271 47 1 0.000000243 -0.000000954 -0.000001154 48 1 -0.000000264 0.000003301 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000158 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= 5.91D-11 DEPred=-2.58D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.51237288D-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= 2.52095625D-03 Quartic linear search produced a step of -0.83770. Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.637383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751457 -1.560137 2.612008 2 9 0 -3.552222 -0.911024 1.745659 3 9 0 -6.943064 -0.983048 -1.477831 4 8 0 -0.785004 0.298140 -1.230218 5 7 0 -2.192994 2.003645 0.779024 6 7 0 1.566533 -1.041453 0.239810 7 7 0 -1.985890 2.739943 -0.332034 8 7 0 -3.815953 3.469114 0.763783 9 7 0 8.688776 0.796579 -1.724869 10 6 0 -1.505401 -0.183539 -0.122283 11 6 0 -0.868996 -1.543424 0.285294 12 6 0 -1.379020 0.831677 1.039064 13 6 0 -2.976898 -0.398783 -0.489388 14 6 0 -0.780945 -2.493033 -0.912047 15 6 0 0.495680 -1.356658 0.897395 16 6 0 -3.934031 -0.757209 0.457703 17 6 0 -3.423569 -0.245658 -1.802509 18 6 0 2.664849 -0.936503 1.069395 19 6 0 -5.270649 -0.959322 0.161949 20 6 0 -4.756586 -0.439921 -2.153074 21 6 0 -3.293483 2.441138 1.410275 22 6 0 2.410092 -1.179609 2.391557 23 6 0 -5.655589 -0.793382 -1.159938 24 6 0 3.969124 -0.574433 0.483273 25 6 0 -2.982726 3.607687 -0.296089 26 6 0 5.153934 -0.668069 1.225152 27 6 0 4.027195 -0.127060 -0.842702 28 6 0 6.370080 -0.314327 0.662820 29 6 0 5.239210 0.227662 -1.415836 30 6 0 6.414216 0.135998 -0.662047 31 6 0 7.674196 0.501950 -1.251098 32 1 0 -1.523720 -1.975469 1.049600 33 1 0 -0.333128 1.138599 1.117551 34 1 0 -1.706398 0.406857 1.987946 35 1 0 -0.117211 -2.072663 -1.668199 36 1 0 -1.769033 -2.648667 -1.351110 37 1 0 -0.384578 -3.459312 -0.593059 38 1 0 -1.019293 1.235613 -1.346952 39 1 0 -2.698120 0.024338 -2.560904 40 1 0 -5.980154 -1.232954 0.932553 41 1 0 -5.100852 -0.322032 -3.173304 42 1 0 -3.660542 1.989046 2.321221 43 1 0 3.088555 -1.148521 3.231063 44 1 0 -3.105073 4.364405 -1.057471 45 1 0 5.132291 -1.031802 2.246758 46 1 0 3.108897 -0.059917 -1.414116 47 1 0 7.285559 -0.389863 1.238611 48 1 0 5.282079 0.576217 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437743 0.000000 3 F 8.733010 4.679090 0.000000 4 O 4.536144 4.239742 6.294796 0.000000 5 N 4.972943 3.358150 6.047883 2.988015 0.000000 6 N 2.561387 5.337250 8.681413 3.079808 4.867999 7 N 5.886521 4.483275 6.304529 2.865529 1.348880 8 N 7.040634 4.496580 5.884335 4.818481 2.186739 9 N 9.346852 12.837542 15.734755 9.499770 11.231180 10 C 3.803259 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119664 6.349562 2.386460 3.818173 12 C 3.568453 2.873862 6.370759 2.405651 1.450408 13 C 4.986786 2.364069 4.129026 2.416388 2.827549 14 C 3.954430 4.152846 6.369606 2.809252 5.007366 15 C 1.745486 4.159766 7.817685 2.984166 4.305185 16 C 5.219149 1.352134 3.584909 3.725481 3.279751 17 C 6.216644 3.612307 3.610541 2.754135 3.638406 18 C 2.535674 6.253795 9.939945 4.325974 5.685721 19 C 6.529129 2.337405 2.342309 4.862134 4.316470 20 C 7.368815 4.107621 2.351941 4.143653 4.597850 21 C 5.815144 3.378818 5.778031 4.225767 1.341996 22 C 1.715946 6.003208 10.123849 5.050706 5.824239 23 C 7.474338 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633974 11.094537 5.128272 6.686229 25 C 7.007678 4.991173 6.177026 4.081137 2.086264 26 C 4.701166 8.725085 12.399302 6.498722 7.830354 27 C 4.971840 8.047470 11.021918 4.846465 6.772049 28 C 6.076209 9.999034 13.500718 7.426570 8.872020 29 C 6.289648 9.411744 12.242445 6.027485 7.950420 30 C 6.757452 10.306463 13.428876 7.223426 8.924621 31 C 8.191466 11.705106 14.694247 8.461680 10.185181 32 H 2.791066 2.394235 6.061526 3.303418 4.044068 33 H 3.270000 3.867562 7.411386 2.534281 2.078943 34 H 3.209294 2.280916 6.431649 3.349234 2.061067 35 H 4.397436 4.980274 6.914894 2.501696 5.187876 36 H 4.821211 3.973555 5.436997 3.109116 5.134318 37 H 3.894855 4.690132 7.066006 3.832070 5.915816 38 H 5.159955 4.537402 6.326978 0.973331 2.547003 39 H 6.416320 4.488972 4.495267 2.346424 3.915090 40 H 6.945661 2.580627 2.607603 5.831930 4.984147 41 H 8.321794 5.190506 2.589463 4.773546 5.430038 42 H 5.669831 2.958616 5.834474 4.872432 2.128915 43 H 2.452485 6.809020 11.083070 6.082788 6.621435 44 H 7.964804 5.990628 6.595614 4.684770 3.126946 45 H 4.427669 8.699796 12.636817 6.990886 8.063993 46 H 4.900801 7.421526 10.094461 3.914650 6.097392 47 H 6.778662 10.862145 14.497746 8.467730 9.786882 48 H 7.115444 9.888879 12.361808 6.193083 8.263578 6 7 8 9 10 6 N 0.000000 7 N 5.219738 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613453 10.939156 13.027051 0.000000 10 C 3.209970 2.970120 4.411988 10.365816 0.000000 11 C 2.487135 4.469427 5.834299 10.043274 1.555769 12 C 3.581020 2.426866 3.601457 10.440358 1.547696 13 C 4.646237 3.295217 4.151515 11.791660 1.531796 14 C 2.990738 5.401143 6.896874 10.057725 2.546041 15 C 1.295568 4.944879 6.472720 8.867892 2.533827 16 C 5.512211 4.080319 4.239036 12.903996 2.561976 17 C 5.450273 3.625332 4.532036 12.157351 2.550762 18 C 1.380407 6.091767 7.842426 6.862884 4.402049 19 C 6.838119 4.971742 4.699935 14.195380 3.854831 20 C 6.787457 4.593961 4.967233 13.508887 3.841881 21 C 6.092469 2.198801 1.321991 12.494327 3.526315 22 C 2.315317 6.488874 7.938759 7.763514 4.758427 23 C 7.360698 5.161056 5.025319 14.443266 4.321192 24 C 2.459640 6.863818 8.777037 5.388012 5.521768 25 C 6.526672 1.322102 1.355286 12.089983 4.072603 26 C 3.738952 8.063278 9.888782 4.831451 6.811541 27 C 2.839508 6.681143 8.776573 4.833390 5.579589 28 C 4.876651 8.952125 10.866457 3.508777 7.915598 29 C 4.223786 7.725816 9.861730 3.509797 6.879835 30 C 5.069494 8.800637 10.853525 2.596070 7.944418 31 C 6.473674 9.958441 12.036915 1.157859 9.274110 32 H 3.328334 4.935344 5.914347 10.939698 2.141181 33 H 3.021882 2.719783 4.205534 9.465256 2.158578 34 H 3.983172 3.302077 3.914870 11.045204 2.200463 35 H 2.745703 5.332773 7.092708 9.261812 2.808151 36 H 4.029909 5.488411 6.788954 11.017040 2.767015 37 H 3.216604 6.408049 7.849741 10.085601 3.494075 38 H 3.793328 2.056058 4.155122 9.725336 1.936520 39 H 5.212214 3.584639 4.916256 11.443631 2.722621 40 H 7.580834 5.773841 5.178967 15.045212 4.715651 41 H 7.524688 5.210709 5.614660 13.910538 4.717539 42 H 6.390501 3.226154 2.154150 13.049845 3.916053 43 H 3.357917 7.318866 8.665001 7.727040 5.768930 44 H 7.261553 2.101835 2.150317 12.339760 4.910939 45 H 4.091768 8.458411 10.125637 5.636078 7.098652 46 H 2.465313 5.913287 8.071607 5.653778 4.793313 47 H 5.842040 9.910720 11.762684 3.486958 8.898066 48 H 4.859231 7.871173 10.070628 3.488244 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901054 3.063778 0.000000 15 C 1.507279 2.885027 3.859986 2.489016 0.000000 16 C 3.168959 3.064411 1.393396 3.851136 4.491660 17 C 3.545273 3.662699 1.395439 3.581491 4.887159 18 C 3.670317 4.413645 5.877777 4.268770 2.216169 19 C 4.441953 4.372846 2.449436 4.864482 5.826604 20 C 4.719822 4.818159 2.436562 4.643397 6.142644 21 C 4.797964 2.528503 3.431340 6.004337 5.389254 22 C 3.914220 4.497986 6.158668 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168406 6.510608 24 C 4.938172 5.557760 7.015992 5.309529 3.584436 25 C 5.598197 3.472857 4.011135 6.515062 6.178061 26 C 6.158349 6.705473 8.314000 6.566651 4.720266 27 C 5.220263 5.804083 7.018260 5.359183 4.124493 28 C 7.352376 7.842413 9.418106 7.639642 5.970767 29 C 6.583370 7.084655 8.291873 6.625575 5.510188 30 C 7.534128 8.007015 9.407913 7.664506 6.299916 31 C 8.917969 9.344211 10.716218 8.976318 7.720203 32 H 1.095213 2.810892 2.639346 2.160474 2.117562 33 H 2.858855 1.092818 3.454752 4.184323 2.638503 34 H 2.721005 1.089966 2.898346 4.204258 3.024639 35 H 2.159029 4.166128 3.516998 1.090422 2.733235 36 H 2.170126 4.240027 2.695084 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723502 38 H 3.226432 2.446557 2.690518 3.761483 3.748614 39 H 3.728863 3.918110 2.132587 3.568115 4.905848 40 H 5.161325 5.044252 3.425975 5.658809 6.477112 41 H 5.600205 5.738215 3.423518 5.337426 6.997300 42 H 4.941262 2.861602 3.750816 6.231784 5.522245 43 H 4.949314 5.355863 7.154969 5.826329 3.494614 44 H 6.457980 4.455882 4.798657 7.242042 7.036867 45 H 6.334393 6.879553 8.581734 6.861458 4.839883 46 H 4.573009 5.191765 6.164969 4.615517 3.722031 47 H 8.290734 8.752538 10.406925 8.609131 6.866846 48 H 7.054401 7.520010 8.542393 6.965638 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629595 6.767122 0.000000 19 C 1.383788 2.789286 7.987247 0.000000 20 C 2.755617 1.391965 8.106084 2.427626 0.000000 21 C 3.398104 4.190200 6.857578 4.126818 4.810263 22 C 6.645758 7.245278 1.368252 8.000841 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905309 7.744986 1.475048 9.253367 9.116273 25 C 4.530508 4.160759 7.376267 5.128544 4.793549 26 C 9.120747 9.105972 2.508359 10.482708 10.472959 27 C 8.091307 7.513267 2.483405 9.388924 8.886493 28 C 10.315664 10.099413 3.779041 11.669339 11.478142 29 C 9.414269 8.684312 3.762842 10.693712 10.045154 30 C 10.446907 9.911021 4.266838 11.764981 11.284576 31 C 11.800695 11.136577 5.705032 13.103474 12.499001 32 H 2.764796 3.838776 4.315548 3.982457 4.802755 33 H 4.122618 4.471436 3.646400 5.449180 5.723259 34 H 2.942625 4.212126 4.664350 4.231382 5.212363 35 H 4.562673 3.779945 4.065113 5.580940 4.942140 36 H 3.396562 2.952236 5.333822 4.171876 3.800944 37 H 4.583021 4.585391 4.292705 5.540188 5.537583 38 H 3.965327 2.860462 4.912201 5.016827 4.174279 39 H 3.354143 1.083668 6.547039 3.872909 2.149219 40 H 2.153703 3.871879 8.651167 1.082637 3.412787 41 H 3.838627 2.167530 8.870410 3.399835 1.083183 42 H 3.330076 4.696297 7.080711 3.993466 5.207736 43 H 7.560513 8.280083 2.212982 8.906826 9.541346 44 H 5.404984 4.680727 8.118817 5.875268 5.197056 45 H 9.245232 9.498280 2.735605 10.610035 10.839683 46 H 7.320706 6.546637 2.670844 8.573780 7.909253 47 H 11.252731 11.133491 4.656008 12.615144 12.510767 48 H 9.752983 8.767681 4.633069 10.977087 10.094087 21 22 23 24 25 21 C 0.000000 22 C 6.826674 0.000000 23 C 4.758955 8.821423 0.000000 24 C 7.918236 2.537393 9.766432 0.000000 25 C 2.090236 7.695721 5.221096 8.150199 0.000000 26 C 9.003349 3.025036 11.070237 1.401045 9.316732 27 C 8.078605 3.766074 9.710867 1.400617 7.961539 28 C 10.076494 4.406672 12.172455 2.421670 10.187084 29 C 9.257063 4.947783 10.945531 2.421382 8.959834 30 C 10.190564 5.204645 12.115768 2.791943 10.024423 31 C 11.451346 6.618713 13.392885 4.230154 11.141257 32 H 4.771641 4.231916 4.832363 5.696925 5.925471 33 H 3.247460 3.810831 6.103122 4.673988 3.887820 34 H 2.644019 4.430042 5.190939 5.953027 4.134143 35 H 6.319818 4.864815 5.706884 4.855066 6.508474 36 H 5.987930 5.799205 4.310910 6.371331 6.459728 37 H 6.876800 4.681362 5.933978 5.332517 7.535319 38 H 3.771940 5.618756 5.064291 5.613403 3.253632 39 H 4.686751 7.215967 3.373129 7.353753 4.248621 40 H 4.576611 8.516324 2.162656 9.981164 5.824599 41 H 5.648972 9.387086 2.140922 9.782572 5.311075 42 H 1.081176 6.848205 4.882682 8.255984 3.151150 43 H 7.545285 1.079838 9.791173 2.941994 8.480729 44 H 3.134362 8.546867 5.754858 8.764148 1.080414 45 H 9.151758 2.730052 11.315511 2.161486 9.687333 46 H 7.431212 4.028049 8.798795 2.145881 7.197858 47 H 10.952632 5.071801 13.167732 3.406368 11.125348 48 H 9.584110 5.889880 11.097345 3.406282 9.060907 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527906 8.390403 33 H 5.777844 4.945392 6.873920 6.188603 7.049740 34 H 6.985806 6.416520 8.216178 7.736880 8.546356 35 H 6.174896 4.652195 7.114095 5.834932 6.967788 36 H 7.647704 6.341391 8.703461 7.575812 8.671490 37 H 6.463129 5.534434 7.556029 6.774786 7.691204 38 H 6.953305 5.251493 7.813087 6.339524 7.545548 39 H 8.744621 6.942982 9.630127 8.022077 9.308748 40 H 11.152248 10.223579 12.387289 11.555192 12.571285 41 H 11.163637 9.422895 12.095379 10.502749 11.794617 42 H 9.271279 8.578438 10.424452 9.811913 10.669321 43 H 2.918956 4.303486 4.249725 5.302156 5.278856 44 H 9.937171 8.431408 10.706469 9.320307 10.423658 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374548 3.334598 0.000000 34 H 9.924515 2.566971 1.782948 0.000000 35 H 8.216364 3.061723 4.256668 4.694777 0.000000 36 H 9.955449 2.505351 4.743363 4.526527 1.777876 37 H 9.003802 2.489531 4.906079 4.832811 1.774882 38 H 8.724918 4.038435 2.560080 3.504354 3.444073 39 H 10.465593 4.291175 4.512848 4.671388 3.443170 40 H 13.936266 4.519384 6.127592 4.697640 6.468626 41 H 12.945102 5.776040 6.578455 6.220297 5.492424 42 H 11.977027 4.679787 3.639198 2.536349 6.705829 43 H 6.621324 5.168723 4.626636 5.191928 5.927373 44 H 11.452017 6.865452 4.777052 5.185850 7.122931 45 H 4.587883 6.828336 5.988034 6.993168 6.630804 46 H 4.602633 5.585729 4.437715 5.914302 3.810968 47 H 2.673017 8.952835 7.771438 9.058232 8.129106 48 H 2.673021 8.063406 6.671912 8.275773 6.063585 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955977 4.797243 0.000000 39 H 3.077622 4.621765 2.399860 0.000000 40 H 4.995287 6.212458 5.991670 4.955479 0.000000 41 H 4.453609 6.224422 4.735076 2.503623 4.296627 42 H 6.210652 6.993537 4.582505 5.349904 4.205982 43 H 6.844188 5.659180 6.596721 8.270918 9.355841 44 H 7.145236 8.296223 3.771421 4.611085 6.599751 45 H 7.949037 6.662822 7.476490 9.249020 11.191695 46 H 5.522662 4.943115 4.327223 5.919769 9.460112 47 H 9.684755 8.462123 8.848608 10.690263 13.296000 48 H 7.829894 7.198168 6.429646 8.000149 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132322 0.000000 43 H 10.429064 7.498162 0.000000 44 H 5.515666 4.167305 9.335144 0.000000 45 H 11.601640 9.297579 2.271418 10.387067 0.000000 46 H 8.400203 7.998517 4.771075 7.636442 4.294261 47 H 13.148869 11.253816 4.707470 11.655055 2.462724 48 H 10.447368 10.229910 6.321821 9.306477 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893469 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461756020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000406 -0.000003139 -0.000001944 2 9 0.000000226 -0.000002434 -0.000000735 3 9 -0.000000146 0.000001248 -0.000000299 4 8 -0.000000249 0.000001321 0.000000394 5 7 -0.000000112 -0.000001179 0.000002983 6 7 0.000000061 -0.000000007 -0.000001422 7 7 -0.000000204 0.000000139 0.000003581 8 7 -0.000000054 -0.000001203 0.000004690 9 7 -0.000000199 0.000002770 0.000000094 10 6 -0.000000011 0.000000013 0.000000125 11 6 0.000000167 -0.000000407 -0.000001573 12 6 0.000000087 -0.000001337 0.000001247 13 6 -0.000000151 0.000000298 0.000000029 14 6 0.000000121 0.000000977 -0.000002803 15 6 0.000000165 -0.000001236 -0.000001482 16 6 0.000000150 -0.000000805 -0.000000247 17 6 -0.000000142 0.000001864 0.000000205 18 6 0.000000222 -0.000001198 -0.000001254 19 6 0.000000161 -0.000000623 -0.000000400 20 6 -0.000000203 0.000002257 0.000000087 21 6 -0.000000033 -0.000002104 0.000003386 22 6 0.000000301 -0.000002747 -0.000001497 23 6 -0.000000068 0.000000928 -0.000000209 24 6 0.000000055 -0.000000264 -0.000001050 25 6 -0.000000530 0.000000271 0.000004916 26 6 0.000000316 -0.000001196 -0.000001208 27 6 -0.000000115 0.000001402 -0.000000577 28 6 0.000000125 -0.000000317 -0.000001025 29 6 -0.000000098 0.000002131 -0.000000129 30 6 -0.000000053 0.000001277 -0.000000465 31 6 -0.000000336 0.000002050 -0.000000076 32 1 0.000000198 -0.000001375 -0.000002194 33 1 0.000000069 -0.000001449 0.000001541 34 1 0.000000212 -0.000002531 0.000000752 35 1 -0.000000002 0.000001994 -0.000002387 36 1 0.000000070 0.000001507 -0.000002888 37 1 0.000000183 0.000000678 -0.000004040 38 1 -0.000000219 0.000001573 0.000001782 39 1 -0.000000279 0.000002883 0.000000450 40 1 0.000000178 -0.000001606 -0.000000710 41 1 -0.000000351 0.000003441 0.000000289 42 1 0.000000115 -0.000003089 0.000002948 43 1 0.000000455 -0.000003691 -0.000001649 44 1 -0.000000412 0.000001012 0.000005759 45 1 0.000000312 -0.000002404 -0.000001765 46 1 -0.000000181 0.000001938 -0.000000282 47 1 0.000000146 -0.000001006 -0.000001194 48 1 -0.000000350 0.000003373 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005759 RMS 0.000001587 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 0.000000061 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= -3.23D-11 DEPred=-7.64D-11 R= 4.23D-01 Trust test= 4.23D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.24323587D-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: 0.56016 0.43984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 -0.00000 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0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 -0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.795824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560141 2.612006 2 9 0 -3.552210 -0.911034 1.745663 3 9 0 -6.943073 -0.983048 -1.477804 4 8 0 -0.785009 0.298131 -1.230230 5 7 0 -2.192984 2.003646 0.779012 6 7 0 1.566531 -1.041450 0.239810 7 7 0 -1.985872 2.739945 -0.332045 8 7 0 -3.815944 3.469113 0.763761 9 7 0 8.688776 0.796582 -1.724860 10 6 0 -1.505401 -0.183543 -0.122290 11 6 0 -0.868996 -1.543428 0.285289 12 6 0 -1.379014 0.831676 1.039053 13 6 0 -2.976901 -0.398786 -0.489386 14 6 0 -0.780943 -2.493038 -0.912050 15 6 0 0.495679 -1.356661 0.897393 16 6 0 -3.934027 -0.757215 0.457710 17 6 0 -3.423581 -0.245656 -1.802504 18 6 0 2.664846 -0.936500 1.069396 19 6 0 -5.270648 -0.959328 0.161964 20 6 0 -4.756600 -0.439918 -2.153060 21 6 0 -3.293478 2.441136 1.410254 22 6 0 2.410088 -1.179610 2.391557 23 6 0 -5.655597 -0.793383 -1.159919 24 6 0 3.969121 -0.574428 0.483278 25 6 0 -2.982709 3.607690 -0.296105 26 6 0 5.153933 -0.668082 1.225151 27 6 0 4.027191 -0.127036 -0.842692 28 6 0 6.370080 -0.314339 0.662821 29 6 0 5.239206 0.227687 -1.415823 30 6 0 6.414214 0.136005 -0.662040 31 6 0 7.674195 0.501956 -1.251089 32 1 0 -1.523722 -1.975472 1.049594 33 1 0 -0.333121 1.138594 1.117537 34 1 0 -1.706392 0.406860 1.987937 35 1 0 -0.117202 -2.072672 -1.668199 36 1 0 -1.769029 -2.648666 -1.351120 37 1 0 -0.384583 -3.459319 -0.593059 38 1 0 -1.019291 1.235606 -1.346962 39 1 0 -2.698137 0.024343 -2.560902 40 1 0 -5.980148 -1.232963 0.932572 41 1 0 -5.100873 -0.322025 -3.173287 42 1 0 -3.660543 1.989044 2.321197 43 1 0 3.088550 -1.148523 3.231064 44 1 0 -3.105051 4.364409 -1.057487 45 1 0 5.132290 -1.031832 2.246751 46 1 0 3.108891 -0.059879 -1.414102 47 1 0 7.285559 -0.389891 1.238608 48 1 0 5.282075 0.576257 -2.441587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972943 3.358165 6.047884 2.988014 0.000000 6 N 2.561388 5.337238 8.681415 3.079811 4.867987 7 N 5.886521 4.483295 6.304545 2.865530 1.348881 8 N 7.040634 4.496597 5.884326 4.818474 2.186739 9 N 9.346852 12.837531 15.734765 9.499775 11.231165 10 C 3.803260 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119656 6.349562 2.386460 3.818173 12 C 3.568453 2.873868 6.370757 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152842 6.369615 2.809249 5.007366 15 C 1.745486 4.159753 7.817684 2.984171 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279759 17 C 6.216645 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253780 9.939945 4.325979 5.685710 19 C 6.529118 2.337405 2.342309 4.862135 4.316477 20 C 7.368813 4.107621 2.351941 4.143653 4.597845 21 C 5.815144 3.378830 5.778016 4.225760 1.341996 22 C 1.715946 6.003191 10.123844 5.050714 5.824233 23 C 7.474331 3.588939 1.339634 4.991890 4.855153 24 C 3.982023 7.633960 11.094539 5.128277 6.686214 25 C 7.007678 4.991194 6.177036 4.081133 2.086264 26 C 4.701166 8.725072 12.399303 6.498731 7.830349 27 C 4.971840 8.047456 11.021924 4.846465 6.772023 28 C 6.076209 9.999021 13.500722 7.426578 8.872013 29 C 6.289648 9.411731 12.242453 6.027486 7.950395 30 C 6.757452 10.306451 13.428882 7.223431 8.924605 31 C 8.191466 11.705094 14.694256 8.461685 10.185166 32 H 2.791066 2.394223 6.061519 3.303417 4.044071 33 H 3.270001 3.867564 7.411386 2.534283 2.078944 34 H 3.209292 2.280918 6.431644 3.349234 2.061067 35 H 4.397431 4.980274 6.914915 2.501697 5.187878 36 H 4.821212 3.973558 5.437009 3.109103 5.134317 37 H 3.894855 4.690121 7.066009 3.832070 5.915816 38 H 5.159957 4.537408 6.326985 0.973331 2.546999 39 H 6.416326 4.488972 4.495267 2.346423 3.915079 40 H 6.945645 2.580627 2.607603 5.831931 4.984158 41 H 8.321794 5.190506 2.589462 4.773546 5.430030 42 H 5.669832 2.958619 5.834445 4.872424 2.128915 43 H 2.452486 6.809002 11.083063 6.082797 6.621430 44 H 7.964803 5.990651 6.595633 4.684768 3.126946 45 H 4.427669 8.699783 12.636815 6.990896 8.063996 46 H 4.900801 7.421513 10.094468 3.914645 6.097357 47 H 6.778662 10.862133 14.497749 8.467740 9.786881 48 H 7.115444 9.888867 12.361819 6.193081 8.263547 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939136 13.027036 0.000000 10 C 3.209967 2.970124 4.411983 10.365815 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581009 2.426866 3.601457 10.440347 1.547696 13 C 4.646237 3.295228 4.151508 11.791663 1.531796 14 C 2.990740 5.401146 6.896871 10.057725 2.546041 15 C 1.295568 4.944875 6.472715 8.867892 2.533827 16 C 5.512205 4.080337 4.239040 12.903994 2.561977 17 C 5.450279 3.625337 4.532016 12.157363 2.550762 18 C 1.380407 6.091754 7.842415 6.862884 4.402047 19 C 6.838115 4.971762 4.699937 14.195381 3.854831 20 C 6.787463 4.593970 4.967213 13.508901 3.841881 21 C 6.092457 2.198801 1.321991 12.494315 3.526309 22 C 2.315317 6.488867 7.938755 7.763514 4.758427 23 C 7.360700 5.161071 5.025310 14.443274 4.321192 24 C 2.459639 6.863801 8.777023 5.388012 5.521766 25 C 6.526659 1.322102 1.355286 12.089963 4.072603 26 C 3.738951 8.063270 9.888779 4.831451 6.811542 27 C 2.839509 6.681113 8.776545 4.833391 5.579583 28 C 4.876650 8.952114 10.866452 3.508777 7.915599 29 C 4.223787 7.725786 9.861702 3.509797 6.879830 30 C 5.069494 8.800617 10.853509 2.596070 7.944416 31 C 6.473673 9.958420 12.036899 1.157859 9.274108 32 H 3.328334 4.935349 5.914346 10.939698 2.141181 33 H 3.021865 2.719780 4.205536 9.465242 2.158578 34 H 3.983161 3.302077 3.914871 11.045191 2.200462 35 H 2.745701 5.332778 7.092708 9.261807 2.808155 36 H 4.029909 5.488412 6.788947 11.017037 2.767011 37 H 3.216614 6.408052 7.849737 10.085609 3.494075 38 H 3.793323 2.056058 4.155114 9.725333 1.936520 39 H 5.212225 3.584636 4.916230 11.443649 2.722621 40 H 7.580828 5.773863 5.178977 15.045209 4.715652 41 H 7.524698 5.210714 5.614634 13.910558 4.717539 42 H 6.390490 3.226154 2.154151 13.049836 3.916044 43 H 3.357917 7.318859 8.664998 7.727040 5.768930 44 H 7.261540 2.101834 2.150317 12.339737 4.910941 45 H 4.091765 8.458412 10.125644 5.636078 7.098654 46 H 2.465316 5.913246 8.071569 5.653778 4.793304 47 H 5.842039 9.910715 11.762685 3.486958 8.898068 48 H 4.859232 7.871136 10.070592 3.488245 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168955 3.064413 1.393396 3.851138 4.491654 17 C 3.545278 3.662696 1.395439 3.581504 4.887164 18 C 3.670316 4.413634 5.877775 4.268770 2.216169 19 C 4.441950 4.372847 2.449436 4.864486 5.826599 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431328 6.004333 5.389249 22 C 3.914220 4.497981 6.158666 4.777195 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938172 5.557748 7.015992 5.309531 3.584436 25 C 5.598197 3.472857 4.011139 6.515063 6.178057 26 C 6.158347 6.705468 8.314001 6.566646 4.720264 27 C 5.220264 5.804063 7.018260 5.359191 4.124494 28 C 7.352374 7.842407 9.418108 7.639638 5.970766 29 C 6.583371 7.084635 8.291874 6.625581 5.510189 30 C 7.534128 8.007002 9.407914 7.664507 6.299916 31 C 8.917969 9.344199 10.716220 8.976319 7.720202 32 H 1.095212 2.810895 2.639342 2.160473 2.117563 33 H 2.858853 1.092818 3.454752 4.184319 2.638497 34 H 2.721005 1.089966 2.898343 4.204259 3.024633 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761482 3.748614 39 H 3.728869 3.918105 2.132587 3.568130 4.905857 40 H 5.161321 5.044254 3.425975 5.658811 6.477103 41 H 5.600210 5.738211 3.423518 5.337442 6.997306 42 H 4.941256 2.861602 3.750797 6.231777 5.522240 43 H 4.949314 5.355859 7.154967 5.826328 3.494613 44 H 6.457982 4.455882 4.798665 7.242044 7.036863 45 H 6.334390 6.879555 8.581735 6.861448 4.839881 46 H 4.573012 5.191737 6.164968 4.615531 3.722033 47 H 8.290732 8.752536 10.406927 8.609124 6.866844 48 H 7.054403 7.519987 8.542393 6.965647 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190178 6.857568 4.126813 4.810240 22 C 6.645749 7.245282 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253362 9.116281 25 C 4.530522 4.160755 7.376254 5.128561 4.793548 26 C 9.120742 9.105980 2.508358 10.482703 10.472967 27 C 8.091302 7.513275 2.483405 9.388921 8.886503 28 C 10.315659 10.099422 3.779040 11.669336 11.478151 29 C 9.414264 8.684322 3.762842 10.693711 10.045166 30 C 10.446903 9.911031 4.266838 11.764979 11.284588 31 C 11.800692 11.136589 5.705032 13.103474 12.499014 32 H 2.764788 3.838775 4.315548 3.982448 4.802752 33 H 4.122620 4.471435 3.646387 5.449181 5.723258 34 H 2.942622 4.212120 4.664338 4.231379 5.212357 35 H 4.562682 3.779969 4.065108 5.580953 4.942165 36 H 3.396568 2.952244 5.333822 4.171885 3.800955 37 H 4.583016 4.585400 4.292713 5.540184 5.537591 38 H 3.965333 2.860466 4.912198 5.016834 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330062 4.696269 7.080703 3.993447 5.207703 43 H 7.560503 8.280086 2.212981 8.906815 9.541347 44 H 5.405002 4.680727 8.118804 5.875291 5.197062 45 H 9.245225 9.498287 2.735605 10.610029 10.839689 46 H 7.320701 6.546645 2.670843 8.573778 7.909263 47 H 11.252727 11.133501 4.656008 12.615140 12.510776 48 H 9.752980 8.767691 4.633069 10.977088 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758940 8.821418 0.000000 24 C 7.918223 2.537393 9.766434 0.000000 25 C 2.090236 7.695715 5.221105 8.150183 0.000000 26 C 9.003347 3.025037 11.070239 1.401045 9.316726 27 C 8.078581 3.766073 9.710871 1.400616 7.961509 28 C 10.076490 4.406672 12.172459 2.421670 10.187075 29 C 9.257039 4.947782 10.945538 2.421382 8.959803 30 C 10.190551 5.204645 12.115774 2.791943 10.024403 31 C 11.451333 6.618713 13.392892 4.230154 11.141237 32 H 4.771639 4.231917 4.832357 5.696926 5.925474 33 H 3.247463 3.810825 6.103121 4.673972 3.887819 34 H 2.644020 4.430034 5.190934 5.953014 4.134144 35 H 6.319815 4.864809 5.706903 4.855061 6.508477 36 H 5.987923 5.799205 4.310921 6.371330 6.459726 37 H 6.876795 4.681366 5.933981 5.332526 7.535320 38 H 3.771932 5.618757 5.064298 5.613399 3.253627 39 H 4.686726 7.215976 3.373129 7.353766 4.248606 40 H 4.576612 8.516310 2.162656 9.981156 5.824621 41 H 5.648945 9.387091 2.140922 9.782585 5.311069 42 H 1.081176 6.848202 4.882654 8.255974 3.151150 43 H 7.545282 1.079838 9.791167 2.941993 8.480723 44 H 3.134362 8.546859 5.754875 8.764130 1.080414 45 H 9.151765 2.730054 11.315510 2.161485 9.687336 46 H 7.431178 4.028047 8.798800 2.145880 7.197817 47 H 10.952635 5.071802 13.167735 3.406368 11.125346 48 H 9.584079 5.889878 11.097353 3.406282 9.060868 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777838 4.945365 6.873913 6.188578 7.049724 34 H 6.985800 6.416500 8.216170 7.736861 8.546343 35 H 6.174885 4.652199 7.114085 5.834934 6.967784 36 H 7.647698 6.341395 8.703455 7.575814 8.671488 37 H 6.463130 5.534454 7.556031 6.774804 7.691213 38 H 6.953307 5.251481 7.813089 6.339513 7.545544 39 H 8.744635 6.942996 9.630142 8.022092 9.308764 40 H 11.152239 10.223574 12.387282 11.555187 12.571279 41 H 11.163649 9.422910 12.095393 10.502766 11.794634 42 H 9.271279 8.578417 10.424451 9.811893 10.669311 43 H 2.918958 4.303484 4.249726 5.302154 5.278855 44 H 9.937163 8.431375 10.706458 9.320273 10.423636 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374533 3.334600 0.000000 34 H 9.924502 2.566975 1.782948 0.000000 35 H 8.216359 3.061722 4.256662 4.694777 0.000000 36 H 9.955446 2.505353 4.743358 4.526529 1.777876 37 H 9.003811 2.489528 4.906077 4.832811 1.774883 38 H 8.724914 4.038434 2.560077 3.504351 3.444076 39 H 10.465610 4.291177 4.512845 4.671383 3.443199 40 H 13.936262 4.519374 6.127594 4.697638 6.468636 41 H 12.945121 5.776039 6.578453 6.220290 5.492452 42 H 11.977017 4.679782 3.639204 2.536351 6.705824 43 H 6.621323 5.168724 4.626633 5.191921 5.927366 44 H 11.451994 6.865456 4.777050 5.185850 7.122936 45 H 4.587883 6.828333 5.988037 6.993167 6.630787 46 H 4.602633 5.585732 4.437677 5.914276 3.810981 47 H 2.673017 8.952834 7.771435 9.058228 8.129093 48 H 2.673021 8.063408 6.671882 8.275751 6.063592 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797243 0.000000 39 H 3.077628 4.621779 2.399861 0.000000 40 H 4.995296 6.212451 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735081 2.503623 4.296627 42 H 6.210643 6.993529 4.582496 5.349875 4.205969 43 H 6.844188 5.659183 6.596722 8.270927 9.355825 44 H 7.145236 8.296225 3.771419 4.611074 6.599779 45 H 7.949027 6.662815 7.476496 9.249033 11.191684 46 H 5.522671 4.943143 4.327202 5.919782 9.460107 47 H 9.684748 8.462121 8.848613 10.690278 13.295992 48 H 7.829899 7.198190 6.429631 8.000164 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429068 7.498162 0.000000 44 H 5.515666 4.167306 9.335137 0.000000 45 H 11.601649 9.297588 2.271423 10.387068 0.000000 46 H 8.400219 7.998487 4.771072 7.636398 4.294261 47 H 13.148883 11.253821 4.707472 11.655050 2.462724 48 H 10.447388 10.229883 6.321819 9.306434 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465943978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1363 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 2.66D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000426 -0.000003324 -0.000001828 2 9 0.000000222 -0.000002349 -0.000000516 3 9 -0.000000089 0.000001226 -0.000000317 4 8 -0.000000247 0.000001389 0.000000553 5 7 -0.000000041 -0.000001190 0.000002711 6 7 0.000000135 -0.000000467 -0.000001241 7 7 -0.000000285 0.000000301 0.000003755 8 7 -0.000000107 -0.000001091 0.000004825 9 7 -0.000000306 0.000002781 0.000000125 10 6 0.000000041 0.000000000 0.000000085 11 6 0.000000134 -0.000000400 -0.000001685 12 6 0.000000063 -0.000001384 0.000001294 13 6 0.000000001 0.000000342 -0.000000076 14 6 0.000000098 0.000001053 -0.000002806 15 6 0.000000233 -0.000000775 -0.000001668 16 6 0.000000135 -0.000000940 -0.000000355 17 6 -0.000000224 0.000001899 0.000000160 18 6 0.000000139 -0.000001137 -0.000001380 19 6 0.000000006 -0.000000603 -0.000000532 20 6 -0.000000221 0.000002183 0.000000131 21 6 0.000000007 -0.000001957 0.000003466 22 6 0.000000381 -0.000002601 -0.000001584 23 6 -0.000000031 0.000000995 -0.000000165 24 6 0.000000097 -0.000000346 -0.000001012 25 6 -0.000000372 -0.000000054 0.000004707 26 6 0.000000145 -0.000001070 -0.000001310 27 6 -0.000000091 0.000001268 -0.000000465 28 6 0.000000053 -0.000000319 -0.000000947 29 6 -0.000000197 0.000002040 -0.000000214 30 6 -0.000000092 0.000001293 -0.000000428 31 6 -0.000000107 0.000002027 -0.000000168 32 1 0.000000264 -0.000001445 -0.000002107 33 1 0.000000014 -0.000001368 0.000001554 34 1 0.000000161 -0.000002577 0.000000826 35 1 -0.000000031 0.000002002 -0.000002395 36 1 0.000000028 0.000001482 -0.000002903 37 1 0.000000200 0.000000671 -0.000004053 38 1 -0.000000220 0.000001540 0.000001726 39 1 -0.000000281 0.000002865 0.000000456 40 1 0.000000208 -0.000001605 -0.000000692 41 1 -0.000000325 0.000003428 0.000000309 42 1 0.000000086 -0.000003138 0.000002949 43 1 0.000000438 -0.000003671 -0.000001610 44 1 -0.000000494 0.000001022 0.000005768 45 1 0.000000331 -0.000002305 -0.000001673 46 1 -0.000000142 0.000001902 -0.000000327 47 1 0.000000169 -0.000000916 -0.000001151 48 1 -0.000000313 0.000003320 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000070 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= -1.82D-11 DEPred=-1.80D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.28077586D-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: 0.52633 0.47367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 -0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 -0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 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3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000015 0.000004 NO Predicted change in Energy=-1.643138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560160 2.611997 2 9 0 -3.552208 -0.911016 1.745668 3 9 0 -6.943081 -0.983039 -1.477788 4 8 0 -0.785014 0.298122 -1.230243 5 7 0 -2.192973 2.003643 0.779007 6 7 0 1.566529 -1.041460 0.239805 7 7 0 -1.985871 2.739938 -0.332055 8 7 0 -3.815921 3.469125 0.763775 9 7 0 8.688771 0.796614 -1.724841 10 6 0 -1.505401 -0.183549 -0.122298 11 6 0 -0.868998 -1.543435 0.285279 12 6 0 -1.379004 0.831671 1.039043 13 6 0 -2.976903 -0.398788 -0.489387 14 6 0 -0.780946 -2.493042 -0.912063 15 6 0 0.495676 -1.356672 0.897385 16 6 0 -3.934028 -0.757204 0.457715 17 6 0 -3.423586 -0.245667 -1.802505 18 6 0 2.664843 -0.936510 1.069393 19 6 0 -5.270651 -0.959313 0.161975 20 6 0 -4.756607 -0.439925 -2.153056 21 6 0 -3.293454 2.441145 1.410264 22 6 0 2.410082 -1.179623 2.391553 23 6 0 -5.655603 -0.793377 -1.159908 24 6 0 3.969118 -0.574432 0.483278 25 6 0 -2.982701 3.607690 -0.296104 26 6 0 5.153927 -0.668071 1.225158 27 6 0 4.027191 -0.127048 -0.842694 28 6 0 6.370073 -0.314320 0.662833 29 6 0 5.239206 0.227682 -1.415821 30 6 0 6.414211 0.136016 -0.662030 31 6 0 7.674191 0.501978 -1.251075 32 1 0 -1.523726 -1.975480 1.049582 33 1 0 -0.333110 1.138587 1.117521 34 1 0 -1.706377 0.406857 1.987930 35 1 0 -0.117203 -2.072675 -1.668210 36 1 0 -1.769032 -2.648667 -1.351134 37 1 0 -0.384588 -3.459324 -0.593074 38 1 0 -1.019294 1.235598 -1.346974 39 1 0 -2.698143 0.024323 -2.560907 40 1 0 -5.980149 -1.232939 0.932587 41 1 0 -5.100883 -0.322039 -3.173282 42 1 0 -3.660510 1.989058 2.321214 43 1 0 3.088542 -1.148536 3.231062 44 1 0 -3.105048 4.364408 -1.057486 45 1 0 5.132282 -1.031813 2.246761 46 1 0 3.108894 -0.059903 -1.414109 47 1 0 7.285551 -0.389858 1.238626 48 1 0 5.282078 0.576246 -2.441587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732994 4.679090 0.000000 4 O 4.536159 4.239743 6.294795 0.000000 5 N 4.972943 3.358153 6.047886 2.988015 0.000000 6 N 2.561387 5.337238 8.681418 3.079817 4.867982 7 N 5.886527 4.483280 6.304538 2.865530 1.348880 8 N 7.040631 4.496586 5.884344 4.818481 2.186739 9 N 9.346852 12.837523 15.734771 9.499775 11.231141 10 C 3.803261 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119664 6.349562 2.386460 3.818173 12 C 3.568455 2.873863 6.370759 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416387 2.827551 14 C 3.954428 4.152859 6.369620 2.809244 5.007366 15 C 1.745486 4.159755 7.817683 2.984176 4.305179 16 C 5.219134 1.352134 3.584909 3.725480 3.279753 17 C 6.216641 3.612307 3.610541 2.754134 3.638407 18 C 2.535675 6.253776 9.939945 4.325986 5.685702 19 C 6.529112 2.337405 2.342309 4.862134 4.316473 20 C 7.368808 4.107621 2.351941 4.143652 4.597851 21 C 5.815139 3.378821 5.778033 4.225766 1.341996 22 C 1.715946 6.003184 10.123839 5.050720 5.824226 23 C 7.474324 3.588939 1.339634 4.991889 4.855154 24 C 3.982023 7.633954 11.094541 5.128282 6.686202 25 C 7.007681 4.991179 6.177037 4.081137 2.086264 26 C 4.701166 8.725063 12.399304 6.498734 7.830329 27 C 4.971840 8.047454 11.021930 4.846471 6.772016 28 C 6.076209 9.999012 13.500723 7.426580 8.871991 29 C 6.289648 9.411727 12.242460 6.027490 7.950384 30 C 6.757452 10.306444 13.428887 7.223433 8.924586 31 C 8.191466 11.705086 14.694262 8.461687 10.185144 32 H 2.791065 2.394235 6.061514 3.303417 4.044073 33 H 3.270009 3.867561 7.411387 2.534284 2.078944 34 H 3.209287 2.280914 6.431647 3.349234 2.061067 35 H 4.397431 4.980288 6.914924 2.501692 5.187876 36 H 4.821211 3.973579 5.437016 3.109095 5.134317 37 H 3.894854 4.690139 7.066013 3.832066 5.915816 38 H 5.159965 4.537404 6.326984 0.973331 2.547001 39 H 6.416323 4.488972 4.495267 2.346422 3.915090 40 H 6.945638 2.580627 2.607604 5.831930 4.984150 41 H 8.321789 5.190506 2.589462 4.773544 5.430039 42 H 5.669821 2.958616 5.834471 4.872431 2.128915 43 H 2.452486 6.808992 11.083056 6.082803 6.621421 44 H 7.964809 5.990636 6.595630 4.684771 3.126946 45 H 4.427669 8.699773 12.636813 6.990899 8.063973 46 H 4.900802 7.421514 10.094476 3.914653 6.097358 47 H 6.778662 10.862122 14.497749 8.467741 9.786854 48 H 7.115444 9.888865 12.361828 6.193086 8.263539 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042065 2.254249 0.000000 9 N 7.613453 10.939120 13.027004 0.000000 10 C 3.209967 2.970122 4.411989 10.365810 0.000000 11 C 2.487135 4.469429 5.834301 10.043275 1.555770 12 C 3.581002 2.426866 3.601457 10.440325 1.547696 13 C 4.646238 3.295223 4.151519 11.791662 1.531796 14 C 2.990741 5.401142 6.896879 10.057732 2.546041 15 C 1.295568 4.944877 6.472714 8.867892 2.533827 16 C 5.512206 4.080325 4.239042 12.903990 2.561977 17 C 5.450281 3.625339 4.532041 12.157367 2.550762 18 C 1.380407 6.091754 7.842405 6.862884 4.402046 19 C 6.838116 4.971750 4.699943 14.195380 3.854831 20 C 6.787465 4.593969 4.967239 13.508908 3.841881 21 C 6.092450 2.198801 1.321991 12.494282 3.526315 22 C 2.315317 6.488868 7.938742 7.763514 4.758426 23 C 7.360702 5.161064 5.025327 14.443278 4.321192 24 C 2.459640 6.863797 8.777007 5.388012 5.521764 25 C 6.526660 1.322102 1.355286 12.089942 4.072605 26 C 3.738952 8.063260 9.888752 4.831451 6.811538 27 C 2.839508 6.681114 8.776537 4.833390 5.579582 28 C 4.876651 8.952101 10.866422 3.508777 7.915594 29 C 4.223787 7.725783 9.861689 3.509797 6.879829 30 C 5.069495 8.800607 10.853485 2.596070 7.944413 31 C 6.473674 9.958407 12.036870 1.157859 9.274104 32 H 3.328334 4.935349 5.914352 10.939699 2.141181 33 H 3.021857 2.719782 4.205534 9.465215 2.158579 34 H 3.983150 3.302077 3.914870 11.045166 2.200462 35 H 2.745702 5.332773 7.092714 9.261815 2.808155 36 H 4.029909 5.488406 6.788959 11.017044 2.767010 37 H 3.216616 6.408049 7.849744 10.085621 3.494075 38 H 3.793328 2.056058 4.155121 9.725328 1.936520 39 H 5.212227 3.584645 4.916258 11.443655 2.722620 40 H 7.580829 5.773848 5.178975 15.045206 4.715652 41 H 7.524700 5.210717 5.614666 13.910569 4.717539 42 H 6.390480 3.226154 2.154151 13.049797 3.916052 43 H 3.357917 7.318859 8.664981 7.727039 5.768929 44 H 7.261543 2.101835 2.150317 12.339720 4.910942 45 H 4.091767 8.458399 10.125612 5.636078 7.098650 46 H 2.465314 5.913255 8.071572 5.653778 4.793306 47 H 5.842040 9.910698 11.762648 3.486958 8.898062 48 H 4.859231 7.871135 10.070584 3.488244 7.212923 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530496 0.000000 14 C 1.530730 3.901052 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168959 3.064411 1.393396 3.851149 4.491654 17 C 3.545273 3.662700 1.395439 3.581498 4.887162 18 C 3.670317 4.413625 5.877775 4.268773 2.216169 19 C 4.441953 4.372846 2.449436 4.864497 5.826598 20 C 4.719821 4.818159 2.436562 4.643408 6.142645 21 C 4.797964 2.528503 3.431341 6.004341 5.389246 22 C 3.914220 4.497973 6.158663 4.777197 2.434920 23 C 5.055960 5.075969 2.789396 5.168420 6.510606 24 C 4.938172 5.557735 7.015992 5.309534 3.584436 25 C 5.598199 3.472858 4.011142 6.515064 6.178059 26 C 6.158349 6.705450 8.313999 6.566654 4.720265 27 C 5.220263 5.804053 7.018262 5.359190 4.124493 28 C 7.352376 7.842387 9.418106 7.639647 5.970767 29 C 6.583370 7.084623 8.291876 6.625583 5.510188 30 C 7.534128 8.006984 9.407914 7.664512 6.299916 31 C 8.917969 9.344179 10.716219 8.976325 7.720203 32 H 1.095213 2.810899 2.639339 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638496 34 H 2.721005 1.089966 2.898344 4.204260 3.024626 35 H 2.159029 4.166124 3.517016 1.090422 2.733232 36 H 2.170126 4.240026 2.695091 1.092390 3.442963 37 H 2.162588 4.697373 4.012198 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761477 3.748618 39 H 3.728862 3.918109 2.132587 3.568117 4.905855 40 H 5.161325 5.044252 3.425975 5.658826 6.477103 41 H 5.600205 5.738215 3.423518 5.337436 6.997304 42 H 4.941263 2.861603 3.750814 6.231788 5.522235 43 H 4.949314 5.355851 7.154963 5.826330 3.494614 44 H 6.457983 4.455883 4.798665 7.242045 7.036866 45 H 6.334393 6.879535 8.581731 6.861459 4.839882 46 H 4.573009 5.191734 6.164972 4.615525 3.722032 47 H 8.290734 8.752513 10.406924 8.609135 6.866845 48 H 7.054401 7.519976 8.542396 6.965646 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398106 4.190200 6.857554 4.126821 4.810263 22 C 6.645743 7.245280 1.368252 8.000826 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744996 1.475048 9.253361 9.116284 25 C 4.530516 4.160767 7.376251 5.128554 4.793559 26 C 9.120737 9.105982 2.508359 10.482700 10.472969 27 C 8.091302 7.513281 2.483405 9.388923 8.886510 28 C 10.315655 10.099424 3.779041 11.669333 11.478154 29 C 9.414264 8.684328 3.762842 10.693713 10.045173 30 C 10.446900 9.911035 4.266838 11.764979 11.284594 31 C 11.800689 11.136593 5.705032 13.103473 12.499020 32 H 2.764790 3.838766 4.315548 3.982448 4.802743 33 H 4.122618 4.471438 3.646377 5.449180 5.723260 34 H 2.942622 4.212124 4.664323 4.231380 5.212361 35 H 4.562693 3.779968 4.065110 5.580965 4.942167 36 H 3.396582 2.952235 5.333824 4.171900 3.800950 37 H 4.583027 4.585392 4.292717 5.540195 5.537586 38 H 3.965330 2.860468 4.912204 5.016831 4.174285 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330075 4.696294 7.080684 3.993465 5.207732 43 H 7.560495 8.280083 2.212981 8.906807 9.541343 44 H 5.404993 4.680738 8.118805 5.875281 5.197070 45 H 9.245219 9.498287 2.735605 10.610023 10.839689 46 H 7.320704 6.546653 2.670844 8.573783 7.909271 47 H 11.252720 11.133502 4.656008 12.615135 12.510778 48 H 9.752981 8.767699 4.633069 10.977092 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.826655 0.000000 23 C 4.758957 8.821414 0.000000 24 C 7.918205 2.537393 9.766435 0.000000 25 C 2.090236 7.695711 5.221107 8.150176 0.000000 26 C 9.003318 3.025036 11.070238 1.401045 9.316710 27 C 8.078569 3.766074 9.710876 1.400617 7.961508 28 C 10.076458 4.406672 12.172459 2.421670 10.187056 29 C 9.257023 4.947782 10.945543 2.421382 8.959798 30 C 10.190524 5.204645 12.115777 2.791943 10.024389 31 C 11.451303 6.618713 13.392896 4.230154 11.141219 32 H 4.771647 4.231917 4.832352 5.696926 5.925476 33 H 3.247460 3.810821 6.103122 4.673956 3.887819 34 H 2.644019 4.430019 5.190937 5.952995 4.134143 35 H 6.319821 4.864811 5.706912 4.855065 6.508479 36 H 5.987935 5.799206 4.310928 6.371333 6.459728 37 H 6.876802 4.681370 5.933984 5.332532 7.535322 38 H 3.771938 5.618763 5.064296 5.613402 3.253632 39 H 4.686750 7.215976 3.373129 7.353771 4.248627 40 H 4.576615 8.516302 2.162656 9.981154 5.824609 41 H 5.648972 9.387089 2.140922 9.782589 5.311085 42 H 1.081176 6.848180 4.882679 8.255950 3.151150 43 H 7.545263 1.079838 9.791161 2.941993 8.480718 44 H 3.134362 8.546860 5.754873 8.764127 1.080414 45 H 9.151732 2.730052 11.315507 2.161486 9.687316 46 H 7.431177 4.028049 8.798807 2.145881 7.197826 47 H 10.952597 5.071801 13.167735 3.406368 11.125321 48 H 9.584067 5.889879 11.097361 3.406282 9.060867 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148991 8.075958 7.527907 8.390404 33 H 5.777817 4.945351 6.873889 6.188560 7.049701 34 H 6.985776 6.416486 8.216145 7.736844 8.546321 35 H 6.174893 4.652198 7.114094 5.834935 6.967789 36 H 7.647706 6.341394 8.703463 7.575815 8.671493 37 H 6.463143 5.534453 7.556045 6.774806 7.691223 38 H 6.953307 5.251486 7.813086 6.339515 7.545543 39 H 8.744638 6.943003 9.630147 8.022100 9.308770 40 H 11.152234 10.223574 12.387277 11.555188 12.571277 41 H 11.163653 9.422919 12.095399 10.502776 11.794643 42 H 9.271244 8.578401 10.424412 9.811871 10.669279 43 H 2.918956 4.303485 4.249725 5.302155 5.278855 44 H 9.937151 8.431379 10.706443 9.320273 10.423626 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374508 3.334606 0.000000 34 H 9.924478 2.566981 1.782948 0.000000 35 H 8.216366 3.061722 4.256655 4.694775 0.000000 36 H 9.955453 2.505353 4.743356 4.526533 1.777876 37 H 9.003822 2.489528 4.906076 4.832812 1.774883 38 H 8.724911 4.038435 2.560077 3.504352 3.444071 39 H 10.465616 4.291166 4.512848 4.671386 3.443190 40 H 13.936259 4.519377 6.127592 4.697638 6.468650 41 H 12.945130 5.776028 6.578456 6.220295 5.492452 42 H 11.976982 4.679792 3.639199 2.536350 6.705832 43 H 6.621323 5.168724 4.626628 5.191905 5.927368 44 H 11.451980 6.865457 4.777051 5.185850 7.122937 45 H 4.587883 6.828337 5.988015 6.993142 6.630798 46 H 4.602633 5.585730 4.437671 5.914269 3.810974 47 H 2.673017 8.952836 7.771409 9.058200 8.129104 48 H 2.673021 8.063406 6.671867 8.275736 6.063590 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797240 0.000000 39 H 3.077608 4.621764 2.399865 0.000000 40 H 4.995315 6.212466 5.991674 4.955479 0.000000 41 H 4.453611 6.224425 4.735082 2.503623 4.296627 42 H 6.210661 6.993540 4.582502 5.349901 4.205981 43 H 6.844190 5.659187 6.596728 8.270927 9.355815 44 H 7.145235 8.296226 3.771423 4.611093 6.599764 45 H 7.949038 6.662832 7.476494 9.249035 11.191677 46 H 5.522665 4.943135 4.327212 5.919790 9.460111 47 H 9.684758 8.462138 8.848608 10.690282 13.295985 48 H 7.829898 7.198189 6.429635 8.000173 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132318 0.000000 43 H 10.429065 7.498134 0.000000 44 H 5.515681 4.167306 9.335135 0.000000 45 H 11.601651 9.297547 2.271419 10.387052 0.000000 46 H 8.400229 7.998482 4.771074 7.636412 4.294261 47 H 13.148888 11.253776 4.707470 11.655030 2.462724 48 H 10.447400 10.229867 6.321820 9.306438 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466197811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2336 1761. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000411 -0.000002910 -0.000001934 2 9 0.000000297 -0.000002467 -0.000000603 3 9 -0.000000086 0.000001236 -0.000000295 4 8 -0.000000061 0.000001462 0.000000606 5 7 -0.000000013 -0.000000991 0.000002754 6 7 0.000000076 -0.000000084 -0.000001443 7 7 -0.000000197 0.000000298 0.000003754 8 7 -0.000000422 -0.000001298 0.000004713 9 7 -0.000000194 0.000002653 0.000000059 10 6 -0.000000099 0.000000051 0.000000063 11 6 0.000000203 -0.000000497 -0.000001650 12 6 0.000000043 -0.000001424 0.000001280 13 6 0.000000027 0.000000362 -0.000000042 14 6 0.000000091 0.000001020 -0.000002826 15 6 0.000000060 -0.000001268 -0.000001441 16 6 0.000000046 -0.000000869 -0.000000406 17 6 -0.000000176 0.000001929 0.000000238 18 6 0.000000260 -0.000001021 -0.000001260 19 6 0.000000119 -0.000000662 -0.000000405 20 6 -0.000000249 0.000002239 0.000000139 21 6 -0.000000079 -0.000002109 0.000003435 22 6 0.000000336 -0.000002878 -0.000001581 23 6 -0.000000081 0.000000935 -0.000000260 24 6 0.000000092 -0.000000268 -0.000001038 25 6 -0.000000143 0.000000069 0.000004843 26 6 0.000000172 -0.000001128 -0.000001246 27 6 -0.000000078 0.000001318 -0.000000453 28 6 0.000000140 -0.000000345 -0.000001042 29 6 -0.000000118 0.000002133 -0.000000200 30 6 -0.000000035 0.000001248 -0.000000472 31 6 -0.000000370 0.000002152 -0.000000031 32 1 0.000000275 -0.000001385 -0.000002094 33 1 0.000000027 -0.000001436 0.000001514 34 1 0.000000222 -0.000002556 0.000000808 35 1 -0.000000049 0.000001977 -0.000002381 36 1 0.000000059 0.000001479 -0.000002912 37 1 0.000000181 0.000000660 -0.000004022 38 1 -0.000000271 0.000001524 0.000001718 39 1 -0.000000321 0.000002911 0.000000460 40 1 0.000000185 -0.000001632 -0.000000728 41 1 -0.000000339 0.000003453 0.000000300 42 1 0.000000097 -0.000003119 0.000002924 43 1 0.000000444 -0.000003742 -0.000001626 44 1 -0.000000451 0.000001042 0.000005756 45 1 0.000000327 -0.000002368 -0.000001728 46 1 -0.000000172 0.000001963 -0.000000301 47 1 0.000000146 -0.000000999 -0.000001187 48 1 -0.000000334 0.000003342 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005756 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000084 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= 6.37D-12 DEPred=-1.64D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.64806067D-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= 2.52095621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.083446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751460 -1.560120 2.612018 2 9 0 -3.552217 -0.911046 1.745659 3 9 0 -6.943062 -0.983057 -1.477827 4 8 0 -0.785003 0.298140 -1.230213 5 7 0 -2.192997 2.003650 0.779019 6 7 0 1.566533 -1.041442 0.239818 7 7 0 -1.985873 2.739955 -0.332032 8 7 0 -3.815975 3.469098 0.763741 9 7 0 8.688778 0.796552 -1.724883 10 6 0 -1.505401 -0.183537 -0.122278 11 6 0 -0.868993 -1.543420 0.285304 12 6 0 -1.379025 0.831682 1.039066 13 6 0 -2.976897 -0.398784 -0.489384 14 6 0 -0.780940 -2.493033 -0.912032 15 6 0 0.495682 -1.356648 0.897405 16 6 0 -3.934028 -0.757222 0.457705 17 6 0 -3.423571 -0.245648 -1.802503 18 6 0 2.664850 -0.936491 1.069400 19 6 0 -5.270646 -0.959339 0.161950 20 6 0 -4.756587 -0.439913 -2.153068 21 6 0 -3.293510 2.441124 1.410241 22 6 0 2.410096 -1.179597 2.391563 23 6 0 -5.655588 -0.793388 -1.159934 24 6 0 3.969125 -0.574425 0.483276 25 6 0 -2.982721 3.607687 -0.296108 26 6 0 5.153942 -0.668104 1.225139 27 6 0 4.027189 -0.127016 -0.842688 28 6 0 6.370088 -0.314368 0.662803 29 6 0 5.239204 0.227700 -1.415825 30 6 0 6.414217 0.135993 -0.662052 31 6 0 7.674197 0.501935 -1.251108 32 1 0 -1.523717 -1.975462 1.049612 33 1 0 -0.333133 1.138604 1.117557 34 1 0 -1.706408 0.406866 1.987948 35 1 0 -0.117202 -2.072668 -1.668183 36 1 0 -1.769026 -2.648666 -1.351099 37 1 0 -0.384577 -3.459312 -0.593038 38 1 0 -1.019286 1.235615 -1.346946 39 1 0 -2.698124 0.024359 -2.560896 40 1 0 -5.980149 -1.232982 0.932552 41 1 0 -5.100855 -0.322015 -3.173296 42 1 0 -3.660586 1.989025 2.321176 43 1 0 3.088561 -1.148507 3.231068 44 1 0 -3.105057 4.364408 -1.057489 45 1 0 5.132303 -1.031869 2.246733 46 1 0 3.108886 -0.059842 -1.414089 47 1 0 7.285572 -0.389939 1.238581 48 1 0 5.282069 0.576282 -2.441584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437738 0.000000 3 F 8.733013 4.679089 0.000000 4 O 4.536143 4.239743 6.294797 0.000000 5 N 4.972944 3.358173 6.047883 2.988013 0.000000 6 N 2.561387 5.337243 8.681412 3.079804 4.867996 7 N 5.886516 4.483307 6.304553 2.865533 1.348881 8 N 7.040641 4.496598 5.884300 4.818466 2.186739 9 N 9.346852 12.837544 15.734754 9.499771 11.231191 10 C 3.803259 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119651 6.349563 2.386460 3.818173 12 C 3.568454 2.873872 6.370757 2.405651 1.450408 13 C 4.986787 2.364069 4.129026 2.416388 2.827549 14 C 3.954429 4.152828 6.369608 2.809254 5.007367 15 C 1.745486 4.159758 7.817686 2.984164 4.305184 16 C 5.219149 1.352134 3.584909 3.725482 3.279763 17 C 6.216649 3.612306 3.610541 2.754135 3.638394 18 C 2.535674 6.253791 9.939946 4.325971 5.685722 19 C 6.529129 2.337405 2.342309 4.862136 4.316480 20 C 7.368819 4.107620 2.351941 4.143654 4.597840 21 C 5.815153 3.378828 5.777992 4.225752 1.341996 22 C 1.715946 6.003207 10.123852 5.050706 5.824244 23 C 7.474341 3.588939 1.339634 4.991890 4.855151 24 C 3.982022 7.633971 11.094536 5.128270 6.686231 25 C 7.007677 4.991201 6.177029 4.081129 2.086264 26 C 4.701167 8.725088 12.399303 6.498727 7.830377 27 C 4.971838 8.047462 11.021915 4.846455 6.772030 28 C 6.076209 9.999037 13.500719 7.426575 8.872043 29 C 6.289647 9.411738 12.242442 6.027478 7.950406 30 C 6.757451 10.306463 13.428875 7.223425 8.924627 31 C 8.191465 11.705106 14.694246 8.461681 10.185189 32 H 2.791067 2.394217 6.061527 3.303418 4.044068 33 H 3.269995 3.867568 7.411385 2.534283 2.078944 34 H 3.209301 2.280923 6.431643 3.349234 2.061067 35 H 4.397431 4.980263 6.914901 2.501701 5.187880 36 H 4.821212 3.973538 5.436999 3.109113 5.134316 37 H 3.894855 4.690107 7.066004 3.832072 5.915816 38 H 5.159949 4.537411 6.326986 0.973331 2.546999 39 H 6.416326 4.488972 4.495267 2.346424 3.915071 40 H 6.945660 2.580628 2.607603 5.831932 4.984163 41 H 8.321800 5.190506 2.589462 4.773546 5.430023 42 H 5.669847 2.958610 5.834410 4.872415 2.128915 43 H 2.452486 6.809020 11.083074 6.082788 6.621442 44 H 7.964800 5.990660 6.595631 4.684764 3.126946 45 H 4.427670 8.699803 12.636818 6.990894 8.064030 46 H 4.900799 7.421513 10.094456 3.914631 6.097351 47 H 6.778663 10.862153 14.497748 8.467738 9.786917 48 H 7.115442 9.888870 12.361804 6.193072 8.263551 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613452 10.939152 13.027072 0.000000 10 C 3.209967 2.970127 4.411975 10.365819 0.000000 11 C 2.487135 4.469432 5.834289 10.043273 1.555769 12 C 3.581020 2.426866 3.601457 10.440369 1.547696 13 C 4.646235 3.295234 4.151492 11.791661 1.531796 14 C 2.990737 5.401151 6.896859 10.057717 2.546042 15 C 1.295568 4.944875 6.472718 8.867891 2.533826 16 C 5.512207 4.080347 4.239030 12.903997 2.561977 17 C 5.450275 3.625339 4.531989 12.157352 2.550762 18 C 1.380407 6.091757 7.842432 6.862883 4.402049 19 C 6.838115 4.971772 4.699923 14.195380 3.854831 20 C 6.787458 4.593973 4.967182 13.508888 3.841881 21 C 6.092468 2.198801 1.321991 12.494353 3.526300 22 C 2.315317 6.488867 7.938773 7.763514 4.758429 23 C 7.360697 5.161079 5.025285 14.443266 4.321192 24 C 2.459639 6.863807 8.777045 5.388012 5.521768 25 C 6.526663 1.322102 1.355286 12.089986 4.072600 26 C 3.738949 8.063288 9.888819 4.831451 6.811548 27 C 2.839511 6.681109 8.776552 4.833390 5.579582 28 C 4.876648 8.952133 10.866494 3.508777 7.915605 29 C 4.223788 7.725787 9.861716 3.509797 6.879831 30 C 5.069494 8.800628 10.853539 2.596070 7.944420 31 C 6.473673 9.958434 12.036932 1.157859 9.274112 32 H 3.328334 4.935350 5.914338 10.939696 2.141181 33 H 3.021880 2.719776 4.205541 9.465271 2.158578 34 H 3.983176 3.302077 3.914872 11.045219 2.200462 35 H 2.745698 5.332783 7.092697 9.261799 2.808155 36 H 4.029906 5.488420 6.788931 11.017029 2.767013 37 H 3.216609 6.408056 7.849726 10.085595 3.494075 38 H 3.793319 2.056060 4.155107 9.725335 1.936520 39 H 5.212219 3.584634 4.916201 11.443633 2.722621 40 H 7.580830 5.773875 5.178967 15.045212 4.715652 41 H 7.524691 5.210716 5.614599 13.910539 4.717539 42 H 6.390504 3.226154 2.154151 13.049880 3.916033 43 H 3.357917 7.318859 8.665021 7.727040 5.768932 44 H 7.261540 2.101834 2.150317 12.339755 4.910939 45 H 4.091763 8.458435 10.125692 5.636078 7.098662 46 H 2.465319 5.913229 8.071558 5.653778 4.793299 47 H 5.842037 9.910740 11.762737 3.486957 8.898076 48 H 4.859234 7.871129 10.070595 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063779 0.000000 15 C 1.507279 2.885028 3.859986 2.489016 0.000000 16 C 3.168953 3.064415 1.393396 3.851128 4.491657 17 C 3.545281 3.662693 1.395439 3.581505 4.887164 18 C 3.670316 4.413648 5.877777 4.268767 2.216169 19 C 4.441949 4.372848 2.449437 4.864475 5.826601 20 C 4.719828 4.818154 2.436562 4.643409 6.142648 21 C 4.797953 2.528503 3.431311 6.004321 5.389253 22 C 3.914220 4.497992 6.158671 4.777192 2.434920 23 C 5.055962 5.075967 2.789396 5.168408 6.510609 24 C 4.938171 5.557765 7.015992 5.309526 3.584436 25 C 5.598195 3.472857 4.011134 6.515059 6.178057 26 C 6.158345 6.705493 8.314004 6.566635 4.720263 27 C 5.220265 5.804072 7.018256 5.359193 4.124495 28 C 7.352372 7.842434 9.418111 7.639627 5.970765 29 C 6.583371 7.084648 8.291869 6.625581 5.510190 30 C 7.534127 8.007023 9.407914 7.664500 6.299916 31 C 8.917968 9.344221 10.716218 8.976311 7.720202 32 H 1.095212 2.810891 2.639347 2.160473 2.117563 33 H 2.858853 1.092818 3.454752 4.184322 2.638500 34 H 2.721005 1.089966 2.898343 4.204259 3.024643 35 H 2.159029 4.166131 3.517004 1.090422 2.733231 36 H 2.170126 4.240026 2.695084 1.092390 3.442962 37 H 2.162588 4.697374 4.012194 1.092042 2.723503 38 H 3.226432 2.446555 2.690523 3.761486 3.748609 39 H 3.728874 3.918102 2.132587 3.568138 4.905856 40 H 5.161319 5.044257 3.425976 5.658798 6.477107 41 H 5.600214 5.738208 3.423518 5.337443 6.997307 42 H 4.941247 2.861602 3.750774 6.231760 5.522247 43 H 4.949314 5.355870 7.154972 5.826325 3.494614 44 H 6.457979 4.455882 4.798663 7.242042 7.036861 45 H 6.334386 6.879584 8.581740 6.861432 4.839878 46 H 4.573015 5.191737 6.164959 4.615542 3.722035 47 H 8.290730 8.752566 10.406932 8.609109 6.866843 48 H 7.054404 7.519995 8.542386 6.965652 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767124 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391966 8.106086 2.427626 0.000000 21 C 3.398089 4.190153 6.857588 4.126796 4.810212 22 C 6.645759 7.245282 1.368252 8.000842 8.518342 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905308 7.744988 1.475048 9.253366 9.116275 25 C 4.530524 4.160741 7.376262 5.128561 4.793534 26 C 9.120751 9.105977 2.508359 10.482710 10.472963 27 C 8.091301 7.513264 2.483404 9.388919 8.886492 28 C 10.315668 10.099417 3.779041 11.669342 11.478145 29 C 9.414264 8.684310 3.762842 10.693707 10.045152 30 C 10.446907 9.911022 4.266837 11.764980 11.284577 31 C 11.800695 11.136578 5.705032 13.103473 12.499001 32 H 2.764789 3.838783 4.315548 3.982452 4.802761 33 H 4.122621 4.471433 3.646402 5.449182 5.723256 34 H 2.942624 4.212118 4.664358 4.231380 5.212355 35 H 4.562671 3.779963 4.065104 5.580939 4.942156 36 H 3.396552 2.952250 5.333819 4.171868 3.800956 37 H 4.583007 4.585404 4.292706 5.540175 5.537593 38 H 3.965335 2.860464 4.912193 5.016836 4.174284 39 H 3.354143 1.083668 6.547044 3.872909 2.149220 40 H 2.153704 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870413 3.399835 1.083183 42 H 3.330040 4.696239 7.080730 3.993419 5.207669 43 H 7.560516 8.280087 2.212981 8.906829 9.541351 44 H 5.405006 4.680716 8.118807 5.875294 5.197051 45 H 9.245237 9.498286 2.735605 10.610039 10.839687 46 H 7.320696 6.546631 2.670843 8.573771 7.909249 47 H 11.252737 11.133497 4.656008 12.615148 12.510771 48 H 9.752976 8.767677 4.633069 10.977081 10.094083 21 22 23 24 25 21 C 0.000000 22 C 6.826693 0.000000 23 C 4.758916 8.821425 0.000000 24 C 7.918249 2.537393 9.766432 0.000000 25 C 2.090236 7.695722 5.221099 8.150194 0.000000 26 C 9.003389 3.025039 11.070240 1.401045 9.316752 27 C 8.078593 3.766071 9.710863 1.400616 7.961507 28 C 10.076534 4.406673 12.172458 2.421670 10.187103 29 C 9.257057 4.947781 10.945528 2.421382 8.959806 30 C 10.190583 5.204645 12.115768 2.791943 10.024421 31 C 11.451368 6.618713 13.392884 4.230154 11.141258 32 H 4.771630 4.231917 4.832365 5.696925 5.925471 33 H 3.247469 3.810833 6.103121 4.673993 3.887819 34 H 2.644021 4.430053 5.190934 5.953036 4.134144 35 H 6.319806 4.864807 5.706891 4.855057 6.508473 36 H 5.987906 5.799203 4.310912 6.371326 6.459723 37 H 6.876784 4.681361 5.933977 5.332517 7.535316 38 H 3.771926 5.618751 5.064298 5.613395 3.253623 39 H 4.686701 7.215973 3.373129 7.353757 4.248588 40 H 4.576601 8.516324 2.162656 9.981162 5.824625 41 H 5.648915 9.387091 2.140922 9.782575 5.311051 42 H 1.081176 6.848233 4.882620 8.256006 3.151150 43 H 7.545309 1.079838 9.791177 2.941993 8.480732 44 H 3.134362 8.546862 5.754872 8.764136 1.080414 45 H 9.151815 2.730057 11.315514 2.161485 9.687370 46 H 7.431174 4.028045 8.798789 2.145881 7.197800 47 H 10.952688 5.071804 13.167736 3.406368 11.125382 48 H 9.584088 5.889877 11.097340 3.406282 9.060863 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455627 2.455917 1.438211 32 H 6.806697 6.148993 8.075953 7.527908 8.390402 33 H 5.777868 4.945378 6.873944 6.188595 7.049750 34 H 6.985831 6.416515 8.216202 7.736879 8.546369 35 H 6.174874 4.652201 7.114074 5.834934 6.967777 36 H 7.647687 6.341397 8.703444 7.575814 8.671482 37 H 6.463110 5.534455 7.556011 6.774802 7.691202 38 H 6.953310 5.251472 7.813092 6.339506 7.545543 39 H 8.744627 6.942981 9.630132 8.022076 9.308750 40 H 11.152250 10.223573 12.387291 11.555187 12.571284 41 H 11.163640 9.422895 12.095382 10.502748 11.794618 42 H 9.271328 8.578435 10.424502 9.811916 10.669350 43 H 2.918962 4.303481 4.249729 5.302152 5.278855 44 H 9.937184 8.431368 10.706481 9.320271 10.423648 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374560 3.334593 0.000000 34 H 9.924529 2.566970 1.782948 0.000000 35 H 8.216351 3.061723 4.256670 4.694780 0.000000 36 H 9.955439 2.505353 4.743361 4.526525 1.777876 37 H 9.003798 2.489528 4.906079 4.832810 1.774883 38 H 8.724914 4.038435 2.560077 3.504352 3.444079 39 H 10.465595 4.291186 4.512842 4.671380 3.443199 40 H 13.936265 4.519376 6.127596 4.697640 6.468620 41 H 12.945102 5.776050 6.578450 6.220288 5.492445 42 H 11.977059 4.679769 3.639211 2.536352 6.705811 43 H 6.621323 5.168725 4.626639 5.191941 5.927364 44 H 11.452009 6.865454 4.777049 5.185851 7.122933 45 H 4.587883 6.828329 5.988070 6.993203 6.630772 46 H 4.602632 5.585735 4.437680 5.914281 3.810994 47 H 2.673017 8.952831 7.771471 9.058264 8.129078 48 H 2.673021 8.063409 6.671895 8.275763 6.063597 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955978 4.797246 0.000000 39 H 3.077644 4.621788 2.399856 0.000000 40 H 4.995276 6.212439 5.991681 4.955479 0.000000 41 H 4.453626 6.224439 4.735078 2.503623 4.296627 42 H 6.210618 6.993514 4.582490 5.349848 4.205945 43 H 6.844186 5.659177 6.596716 8.270924 9.355844 44 H 7.145235 8.296223 3.771415 4.611057 6.599787 45 H 7.949011 6.662788 7.476501 9.249027 11.191698 46 H 5.522681 4.943157 4.327184 5.919765 9.460102 47 H 9.684733 8.462096 8.848619 10.690269 13.296005 48 H 7.829904 7.198195 6.429621 8.000146 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132251 0.000000 43 H 10.429070 7.498199 0.000000 44 H 5.515651 4.167306 9.335141 0.000000 45 H 11.601644 9.297647 2.271432 10.387097 0.000000 46 H 8.400202 7.998488 4.771068 7.636375 4.294261 47 H 13.148873 11.253882 4.707476 11.655082 2.462725 48 H 10.447366 10.229897 6.321816 9.306422 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465570861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000001 -0.000003 Rot= 1.000000 0.000002 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000003612 -0.000001753 2 9 0.000000260 -0.000002343 -0.000000433 3 9 -0.000000069 0.000001231 -0.000000307 4 8 -0.000000429 0.000001410 0.000000514 5 7 -0.000000322 -0.000001291 0.000002612 6 7 0.000000024 -0.000000507 -0.000001025 7 7 -0.000000233 0.000000252 0.000003513 8 7 -0.000000067 -0.000001464 0.000004786 9 7 -0.000000405 0.000002827 0.000000208 10 6 0.000000210 -0.000000056 0.000000041 11 6 0.000000097 -0.000000243 -0.000001695 12 6 0.000000118 -0.000001384 0.000001241 13 6 -0.000000050 0.000000320 0.000000005 14 6 0.000000056 0.000001051 -0.000002812 15 6 0.000000523 -0.000000624 -0.000001848 16 6 0.000000228 -0.000000930 -0.000000317 17 6 -0.000000303 0.000001904 0.000000035 18 6 0.000000169 -0.000001308 -0.000001437 19 6 -0.000000148 -0.000000600 -0.000000707 20 6 -0.000000179 0.000002210 0.000000096 21 6 0.000000105 -0.000001674 0.000003699 22 6 0.000000352 -0.000002389 -0.000001594 23 6 -0.000000021 0.000001001 -0.000000076 24 6 0.000000155 -0.000000404 -0.000000969 25 6 -0.000000190 0.000000118 0.000004824 26 6 0.000000163 -0.000001064 -0.000001382 27 6 -0.000000104 0.000001349 -0.000000561 28 6 -0.000000075 -0.000000344 -0.000000997 29 6 -0.000000195 0.000002023 -0.000000103 30 6 -0.000000060 0.000001361 -0.000000427 31 6 -0.000000006 0.000001939 -0.000000266 32 1 0.000000211 -0.000001496 -0.000002110 33 1 -0.000000017 -0.000001297 0.000001571 34 1 0.000000081 -0.000002619 0.000000865 35 1 -0.000000011 0.000002018 -0.000002380 36 1 0.000000011 0.000001481 -0.000002892 37 1 0.000000213 0.000000679 -0.000004079 38 1 -0.000000158 0.000001553 0.000001789 39 1 -0.000000262 0.000002858 0.000000455 40 1 0.000000249 -0.000001610 -0.000000653 41 1 -0.000000317 0.000003443 0.000000327 42 1 0.000000037 -0.000003164 0.000002941 43 1 0.000000471 -0.000003612 -0.000001598 44 1 -0.000000524 0.000001020 0.000005773 45 1 0.000000324 -0.000002344 -0.000001639 46 1 -0.000000145 0.000001907 -0.000000313 47 1 0.000000196 -0.000000938 -0.000001120 48 1 -0.000000331 0.000003363 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005773 RMS 0.000001586 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 0.000000078 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= 5.23D-11 DEPred=-4.08D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.42753208D-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= 2.52095634D-03 Quartic linear search produced a step of -0.81451. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87655 0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 0.00000 0.00000 1.88255 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0.00000 1.92146 A58 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 -0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 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-3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D102 0.02234 0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.604185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560147 2.611999 2 9 0 -3.552206 -0.911035 1.745663 3 9 0 -6.943075 -0.983059 -1.477798 4 8 0 -0.785015 0.298142 -1.230235 5 7 0 -2.192991 2.003646 0.779014 6 7 0 1.566532 -1.041443 0.239807 7 7 0 -1.985887 2.739946 -0.332043 8 7 0 -3.815945 3.469119 0.763780 9 7 0 8.688784 0.796564 -1.724856 10 6 0 -1.505403 -0.183538 -0.122294 11 6 0 -0.868994 -1.543423 0.285279 12 6 0 -1.379017 0.831678 1.039052 13 6 0 -2.976903 -0.398784 -0.489387 14 6 0 -0.780936 -2.493025 -0.912066 15 6 0 0.495679 -1.356656 0.897387 16 6 0 -3.934027 -0.757216 0.457711 17 6 0 -3.423586 -0.245656 -1.802504 18 6 0 2.664846 -0.936499 1.069395 19 6 0 -5.270647 -0.959333 0.161967 20 6 0 -4.756605 -0.439922 -2.153058 21 6 0 -3.293476 2.441141 1.410269 22 6 0 2.410086 -1.179615 2.391555 23 6 0 -5.655599 -0.793389 -1.159915 24 6 0 3.969123 -0.574428 0.483278 25 6 0 -2.982720 3.607694 -0.296094 26 6 0 5.153930 -0.668058 1.225163 27 6 0 4.027200 -0.127064 -0.842700 28 6 0 6.370079 -0.314319 0.662833 29 6 0 5.239217 0.227654 -1.415831 30 6 0 6.414220 0.135996 -0.662037 31 6 0 7.674202 0.501942 -1.251086 32 1 0 -1.523721 -1.975473 1.049580 33 1 0 -0.333124 1.138600 1.117537 34 1 0 -1.706393 0.406859 1.987934 35 1 0 -0.117192 -2.072654 -1.668209 36 1 0 -1.769021 -2.648651 -1.351140 37 1 0 -0.384577 -3.459308 -0.593079 38 1 0 -1.019299 1.235617 -1.346963 39 1 0 -2.698144 0.024346 -2.560904 40 1 0 -5.980144 -1.232972 0.932576 41 1 0 -5.100881 -0.322030 -3.173284 42 1 0 -3.660535 1.989048 2.321214 43 1 0 3.088547 -1.148534 3.231063 44 1 0 -3.105068 4.364413 -1.057474 45 1 0 5.132283 -1.031783 2.246771 46 1 0 3.108904 -0.059926 -1.414118 47 1 0 7.285555 -0.389852 1.238628 48 1 0 5.282091 0.576202 -2.441602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732995 4.679090 0.000000 4 O 4.536157 4.239743 6.294797 0.000000 5 N 4.972946 3.358161 6.047885 2.988013 0.000000 6 N 2.561387 5.337236 8.681417 3.079819 4.867990 7 N 5.886527 4.483290 6.304542 2.865527 1.348880 8 N 7.040635 4.496599 5.884344 4.818478 2.186738 9 N 9.346853 12.837533 15.734775 9.499787 11.231182 10 C 3.803262 2.864947 5.660822 1.406594 2.463515 11 C 2.835445 3.119657 6.349560 2.386460 3.818172 12 C 3.568457 2.873865 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954428 4.152849 6.369616 2.809246 5.007365 15 C 1.745486 4.159750 7.817681 2.984176 4.305182 16 C 5.219133 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754136 3.638401 18 C 2.535675 6.253777 9.939946 4.325989 5.685715 19 C 6.529111 2.337405 2.342309 4.862135 4.316476 20 C 7.368809 4.107621 2.351941 4.143654 4.597847 21 C 5.815144 3.378834 5.778032 4.225764 1.341996 22 C 1.715946 6.003186 10.123841 5.050722 5.824238 23 C 7.474325 3.588939 1.339634 4.991890 4.855153 24 C 3.982023 7.633958 11.094543 5.128288 6.686223 25 C 7.007682 4.991192 6.177043 4.081134 2.086264 26 C 4.701166 8.725066 12.399305 6.498738 7.830345 27 C 4.971841 8.047461 11.021933 4.846483 6.772049 28 C 6.076209 9.999017 13.500726 7.426587 8.872014 29 C 6.289649 9.411736 12.242463 6.027503 7.950422 30 C 6.757453 10.306452 13.428890 7.223443 8.924619 31 C 8.191467 11.705095 14.694265 8.461698 10.185181 32 H 2.791067 2.394224 6.061512 3.303417 4.044072 33 H 3.270008 3.867562 7.411387 2.534286 2.078944 34 H 3.209293 2.280914 6.431642 3.349234 2.061067 35 H 4.397429 4.980281 6.914923 2.501696 5.187877 36 H 4.821212 3.973568 5.437010 3.109095 5.134314 37 H 3.894855 4.690125 7.066005 3.832068 5.915815 38 H 5.159964 4.537407 6.326987 0.973331 2.546998 39 H 6.416326 4.488972 4.495267 2.346424 3.915081 40 H 6.945637 2.580627 2.607604 5.831931 4.984156 41 H 8.321791 5.190506 2.589462 4.773547 5.430033 42 H 5.669829 2.958628 5.834466 4.872429 2.128915 43 H 2.452485 6.808996 11.083059 6.082806 6.621437 44 H 7.964809 5.990648 6.595638 4.684768 3.126946 45 H 4.427669 8.699773 12.636814 6.990901 8.063981 46 H 4.900803 7.421522 10.094480 3.914669 6.097397 47 H 6.778662 10.862126 14.497751 8.467746 9.786874 48 H 7.115445 9.888875 12.361832 6.193101 8.263583 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613452 10.939162 13.027054 0.000000 10 C 3.209969 2.970121 4.411988 10.365822 0.000000 11 C 2.487135 4.469428 5.834300 10.043272 1.555769 12 C 3.581010 2.426866 3.601457 10.440356 1.547695 13 C 4.646239 3.295224 4.151518 11.791671 1.531797 14 C 2.990737 5.401141 6.896877 10.057715 2.546041 15 C 1.295568 4.944878 6.472717 8.867891 2.533828 16 C 5.512206 4.080331 4.239048 12.903999 2.561977 17 C 5.450283 3.625335 4.532032 12.157375 2.550763 18 C 1.380407 6.091764 7.842419 6.862884 4.402051 19 C 6.838115 4.971757 4.699950 14.195387 3.854831 20 C 6.787466 4.593968 4.967232 13.508914 3.841881 21 C 6.092458 2.198801 1.321991 12.494327 3.526315 22 C 2.315317 6.488877 7.938756 7.763515 4.758430 23 C 7.360701 5.161068 5.025327 14.443283 4.321192 24 C 2.459639 6.863816 8.777030 5.388012 5.521771 25 C 6.526665 1.322102 1.355286 12.089989 4.072605 26 C 3.738953 8.063273 9.888770 4.831451 6.811543 27 C 2.839506 6.681147 8.776573 4.833390 5.579594 28 C 4.876651 8.952121 10.866448 3.508777 7.915601 29 C 4.223785 7.725822 9.861732 3.509796 6.879841 30 C 5.069494 8.800639 10.853523 2.596069 7.944423 31 C 6.473672 9.958445 12.036915 1.157859 9.274115 32 H 3.328334 4.935348 5.914352 10.939696 2.141181 33 H 3.021868 2.719783 4.205533 9.465253 2.158579 34 H 3.983160 3.302077 3.914870 11.045198 2.200461 35 H 2.745697 5.332774 7.092714 9.261795 2.808156 36 H 4.029906 5.488403 6.788954 11.017026 2.767009 37 H 3.216613 6.408048 7.849742 10.085596 3.494074 38 H 3.793331 2.056054 4.155117 9.725351 1.936520 39 H 5.212231 3.584636 4.916245 11.443663 2.722621 40 H 7.580826 5.773858 5.178987 15.045213 4.715652 41 H 7.524702 5.210713 5.614654 13.910574 4.717539 42 H 6.390489 3.226154 2.154151 13.049842 3.916051 43 H 3.357917 7.318872 8.665000 7.727043 5.768934 44 H 7.261547 2.101835 2.150317 12.339769 4.910942 45 H 4.091770 8.458402 10.125620 5.636078 7.098653 46 H 2.465311 5.913295 8.071613 5.653777 4.793320 47 H 5.842041 9.910715 11.762672 3.486958 8.898068 48 H 4.859229 7.871183 10.070636 3.488244 7.212937 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168955 3.064411 1.393396 3.851143 4.491652 17 C 3.545275 3.662697 1.395439 3.581500 4.887164 18 C 3.670317 4.413638 5.877778 4.268768 2.216169 19 C 4.441949 4.372846 2.449436 4.864490 5.826596 20 C 4.719822 4.818157 2.436562 4.643408 6.142646 21 C 4.797964 2.528503 3.431339 6.004339 5.389249 22 C 3.914220 4.497984 6.158667 4.777194 2.434920 23 C 5.055959 5.075968 2.789396 5.168416 6.510605 24 C 4.938171 5.557753 7.015997 5.309526 3.584436 25 C 5.598199 3.472857 4.011142 6.515063 6.178060 26 C 6.158349 6.705464 8.314003 6.566650 4.720266 27 C 5.220261 5.804081 7.018270 5.359175 4.124492 28 C 7.352375 7.842406 9.418111 7.639639 5.970767 29 C 6.583368 7.084653 8.291885 6.625565 5.510187 30 C 7.534127 8.007010 9.407922 7.664499 6.299916 31 C 8.917967 9.344208 10.716228 8.976309 7.720202 32 H 1.095212 2.810898 2.639338 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184318 2.638500 34 H 2.721005 1.089966 2.898341 4.204260 3.024632 35 H 2.159029 4.166126 3.517017 1.090422 2.733230 36 H 2.170126 4.240025 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446554 2.690523 3.761479 3.748618 39 H 3.728866 3.918107 2.132587 3.568124 4.905858 40 H 5.161320 5.044253 3.425975 5.658816 6.477099 41 H 5.600207 5.738213 3.423518 5.337438 6.997306 42 H 4.941263 2.861603 3.750810 6.231787 5.522240 43 H 4.949314 5.355864 7.154967 5.826326 3.494613 44 H 6.457982 4.455883 4.798666 7.242043 7.036866 45 H 6.334395 6.879542 8.581734 6.861461 4.839884 46 H 4.573006 5.191766 6.164982 4.615505 3.722030 47 H 8.290734 8.752529 10.406929 8.609129 6.866846 48 H 7.054398 7.520011 8.542407 6.965625 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767132 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106093 2.427626 0.000000 21 C 3.398111 4.190193 6.857569 4.126825 4.810257 22 C 6.645746 7.245284 1.368252 8.000828 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.745001 1.475048 9.253364 9.116288 25 C 4.530523 4.160762 7.376262 5.128564 4.793556 26 C 9.120740 9.105986 2.508359 10.482702 10.472972 27 C 8.091309 7.513288 2.483405 9.388929 8.886515 28 C 10.315659 10.099429 3.779041 11.669336 11.478158 29 C 9.414272 8.684336 3.762842 10.693719 10.045179 30 C 10.446907 9.911042 4.266838 11.764984 11.284599 31 C 11.800696 11.136600 5.705032 13.103479 12.499025 32 H 2.764784 3.838767 4.315548 3.982443 4.802744 33 H 4.122619 4.471438 3.646392 5.449180 5.723260 34 H 2.942619 4.212120 4.664339 4.231376 5.212356 35 H 4.562689 3.779973 4.065103 5.580961 4.942170 36 H 3.396574 2.952236 5.333820 4.171891 3.800949 37 H 4.583017 4.585394 4.292711 5.540184 5.537586 38 H 3.965333 2.860469 4.912209 5.016835 4.174288 39 H 3.354143 1.083668 6.547057 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870423 3.399835 1.083183 42 H 3.330077 4.696286 7.080700 3.993465 5.207723 43 H 7.560499 8.280088 2.212982 8.906810 9.541347 44 H 5.405002 4.680733 8.118814 5.875291 5.197068 45 H 9.245220 9.498290 2.735605 10.610024 10.839691 46 H 7.320712 6.546660 2.670844 8.573789 7.909277 47 H 11.252724 11.133507 4.656008 12.615138 12.510782 48 H 9.752991 8.767708 4.633069 10.977099 10.094116 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758955 8.821416 0.000000 24 C 7.918227 2.537394 9.766438 0.000000 25 C 2.090236 7.695721 5.221111 8.150195 0.000000 26 C 9.003336 3.025036 11.070241 1.401045 9.316724 27 C 8.078604 3.766076 9.710880 1.400617 7.961543 28 C 10.076484 4.406672 12.172463 2.421670 10.187079 29 C 9.257063 4.947784 10.945548 2.421382 8.959839 30 C 10.190560 5.204646 12.115782 2.791944 10.024424 31 C 11.451344 6.618715 13.392901 4.230154 11.141261 32 H 4.771646 4.231917 4.832349 5.696926 5.925476 33 H 3.247459 3.810832 6.103122 4.673979 3.887819 34 H 2.644019 4.430034 5.190932 5.953016 4.134143 35 H 6.319822 4.864806 5.706910 4.855054 6.508479 36 H 5.987932 5.799204 4.310922 6.371325 6.459724 37 H 6.876801 4.681365 5.933978 5.332521 7.535320 38 H 3.771935 5.618766 5.064299 5.613413 3.253628 39 H 4.686740 7.215981 3.373129 7.353776 4.248615 40 H 4.576623 8.516303 2.162656 9.981156 5.824622 41 H 5.648963 9.387092 2.140922 9.782593 5.311079 42 H 1.081176 6.848197 4.882674 8.255973 3.151150 43 H 7.545282 1.079838 9.791164 2.941994 8.480732 44 H 3.134362 8.546869 5.754879 8.764146 1.080414 45 H 9.151741 2.730050 11.315509 2.161486 9.687321 46 H 7.431216 4.028051 8.798812 2.145881 7.197867 47 H 10.952620 5.071801 13.167738 3.406368 11.125341 48 H 9.584114 5.889881 11.097367 3.406282 9.060918 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455628 2.455917 1.438211 32 H 6.806702 6.148988 8.075957 7.527905 8.390402 33 H 5.777834 4.945387 6.873912 6.188599 7.049734 34 H 6.985793 6.416514 8.216166 7.736874 8.546349 35 H 6.174887 4.652179 7.114084 5.834915 6.967773 36 H 7.647701 6.341378 8.703455 7.575797 8.671479 37 H 6.463137 5.534432 7.556034 6.774782 7.691203 38 H 6.953313 5.251507 7.813097 6.339539 7.545562 39 H 8.744644 6.943010 9.630153 8.022108 9.308778 40 H 11.152235 10.223579 12.387279 11.555194 12.571282 41 H 11.163656 9.422923 12.095403 10.502781 11.794647 42 H 9.271264 8.578435 10.424439 9.811911 10.669315 43 H 2.918956 4.303489 4.249726 5.302159 5.278858 44 H 9.937165 8.431413 10.706465 9.320316 10.423662 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374544 3.334604 0.000000 34 H 9.924508 2.566979 1.782948 0.000000 35 H 8.216347 3.061722 4.256660 4.694776 0.000000 36 H 9.955436 2.505354 4.743356 4.526531 1.777876 37 H 9.003799 2.489526 4.906078 4.832812 1.774883 38 H 8.724932 4.038434 2.560079 3.504351 3.444075 39 H 10.465624 4.291169 4.512849 4.671382 3.443200 40 H 13.936265 4.519370 6.127593 4.697635 6.468644 41 H 12.945135 5.776030 6.578456 6.220289 5.492457 42 H 11.977023 4.679792 3.639198 2.536349 6.705833 43 H 6.621326 5.168725 4.626641 5.191923 5.927362 44 H 11.452023 6.865456 4.777051 5.185850 7.122937 45 H 4.587883 6.828339 5.988022 6.993152 6.630797 46 H 4.602632 5.585727 4.437713 5.914299 3.810949 47 H 2.673017 8.952836 7.771428 9.058219 8.129095 48 H 2.673021 8.063403 6.671911 8.275770 6.063565 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797242 0.000000 39 H 3.077614 4.621771 2.399864 0.000000 40 H 4.995305 6.212452 5.991678 4.955479 0.000000 41 H 4.453612 6.224427 4.735084 2.503623 4.296627 42 H 6.210657 6.993538 4.582500 5.349890 4.205986 43 H 6.844187 5.659181 6.596733 8.270932 9.355818 44 H 7.145231 8.296224 3.771419 4.611081 6.599779 45 H 7.949039 6.662835 7.476496 9.249040 11.191676 46 H 5.522645 4.943108 4.327239 5.919799 9.460116 47 H 9.684752 8.462130 8.848618 10.690288 13.295988 48 H 7.829875 7.198159 6.429664 8.000183 11.895214 41 42 43 44 45 41 H 0.000000 42 H 6.132307 0.000000 43 H 10.429069 7.498156 0.000000 44 H 5.515675 4.167306 9.335149 0.000000 45 H 11.601654 9.297559 2.271413 10.387056 0.000000 46 H 8.400234 7.998519 4.771078 7.636453 4.294261 47 H 13.148892 11.253801 4.707469 11.655049 2.462723 48 H 10.447405 10.229912 6.321825 9.306491 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4458485633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000528 -0.000003106 -0.000001901 2 9 0.000000192 -0.000002365 -0.000000573 3 9 -0.000000159 0.000001253 -0.000000309 4 8 -0.000000174 0.000001311 0.000000621 5 7 0.000000215 -0.000000965 0.000003186 6 7 0.000000218 -0.000000343 -0.000001501 7 7 -0.000000302 0.000000138 0.000003892 8 7 -0.000000042 -0.000001033 0.000004790 9 7 -0.000000314 0.000002796 0.000000140 10 6 -0.000000150 -0.000000074 0.000000101 11 6 0.000000062 -0.000000348 -0.000001673 12 6 -0.000000115 -0.000001433 0.000001206 13 6 -0.000000108 0.000000277 -0.000000150 14 6 0.000000070 0.000001013 -0.000002850 15 6 0.000000070 -0.000001109 -0.000001485 16 6 0.000000202 -0.000000913 -0.000000579 17 6 -0.000000056 0.000001980 0.000000491 18 6 0.000000177 -0.000001081 -0.000001144 19 6 0.000000193 -0.000000590 -0.000000306 20 6 -0.000000141 0.000002235 0.000000059 21 6 -0.000000112 -0.000002203 0.000003007 22 6 0.000000296 -0.000002749 -0.000001629 23 6 -0.000000137 0.000000940 -0.000000213 24 6 0.000000035 -0.000000277 -0.000001090 25 6 -0.000000645 0.000000167 0.000004774 26 6 0.000000213 -0.000001264 -0.000001292 27 6 -0.000000101 0.000001392 -0.000000441 28 6 0.000000139 -0.000000378 -0.000000908 29 6 -0.000000317 0.000002146 -0.000000258 30 6 -0.000000217 0.000001257 -0.000000315 31 6 0.000000115 0.000002093 -0.000000265 32 1 0.000000400 -0.000001391 -0.000002080 33 1 0.000000057 -0.000001447 0.000001472 34 1 0.000000258 -0.000002497 0.000000790 35 1 -0.000000037 0.000001989 -0.000002393 36 1 0.000000067 0.000001471 -0.000002896 37 1 0.000000207 0.000000647 -0.000004035 38 1 -0.000000252 0.000001535 0.000001689 39 1 -0.000000295 0.000002847 0.000000415 40 1 0.000000158 -0.000001592 -0.000000730 41 1 -0.000000360 0.000003422 0.000000260 42 1 0.000000164 -0.000003084 0.000002960 43 1 0.000000403 -0.000003685 -0.000001638 44 1 -0.000000434 0.000001017 0.000005775 45 1 0.000000329 -0.000002388 -0.000001724 46 1 -0.000000166 0.000001968 -0.000000284 47 1 0.000000170 -0.000000987 -0.000001204 48 1 -0.000000307 0.000003410 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005775 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000085 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.09D-11 DEPred=-2.60D-11 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.92561522D-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: 0.30842 0.69158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26438 0.00000 -0.00000 0.00000 -0.00000 2.26438 A6 1.95100 -0.00000 -0.00000 0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 -0.00000 0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 -0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 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-0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.933414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560147 2.612004 2 9 0 -3.552210 -0.911023 1.745667 3 9 0 -6.943077 -0.983047 -1.477795 4 8 0 -0.785013 0.298125 -1.230237 5 7 0 -2.192980 2.003646 0.779005 6 7 0 1.566531 -1.041457 0.239808 7 7 0 -1.985870 2.739942 -0.332053 8 7 0 -3.815933 3.469121 0.763760 9 7 0 8.688773 0.796600 -1.724850 10 6 0 -1.505402 -0.183547 -0.122293 11 6 0 -0.868997 -1.543431 0.285286 12 6 0 -1.379011 0.831675 1.039048 13 6 0 -2.976902 -0.398789 -0.489385 14 6 0 -0.780944 -2.493041 -0.912054 15 6 0 0.495678 -1.356665 0.897391 16 6 0 -3.934028 -0.757210 0.457714 17 6 0 -3.423584 -0.245665 -1.802503 18 6 0 2.664845 -0.936505 1.069396 19 6 0 -5.270650 -0.959321 0.161971 20 6 0 -4.756604 -0.439926 -2.153057 21 6 0 -3.293468 2.441143 1.410253 22 6 0 2.410085 -1.179611 2.391557 23 6 0 -5.655600 -0.793383 -1.159912 24 6 0 3.969120 -0.574430 0.483278 25 6 0 -2.982703 3.607690 -0.296111 26 6 0 5.153933 -0.668096 1.225149 27 6 0 4.027189 -0.127024 -0.842687 28 6 0 6.370079 -0.314348 0.662821 29 6 0 5.239204 0.227703 -1.415816 30 6 0 6.414213 0.136011 -0.662035 31 6 0 7.674193 0.501967 -1.251082 32 1 0 -1.523723 -1.975476 1.049591 33 1 0 -0.333117 1.138592 1.117530 34 1 0 -1.706388 0.406862 1.987933 35 1 0 -0.117202 -2.072674 -1.668201 36 1 0 -1.769030 -2.648668 -1.351124 37 1 0 -0.384585 -3.459322 -0.593063 38 1 0 -1.019292 1.235600 -1.346968 39 1 0 -2.698140 0.024329 -2.560904 40 1 0 -5.980149 -1.232951 0.932581 41 1 0 -5.100878 -0.322038 -3.173284 42 1 0 -3.660531 1.989053 2.321198 43 1 0 3.088546 -1.148518 3.231065 44 1 0 -3.105046 4.364408 -1.057494 45 1 0 5.132291 -1.031857 2.246744 46 1 0 3.108889 -0.059859 -1.414095 47 1 0 7.285560 -0.389908 1.238606 48 1 0 5.282072 0.576285 -2.441576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536156 4.239743 6.294795 0.000000 5 N 4.972945 3.358160 6.047885 2.988014 0.000000 6 N 2.561388 5.337240 8.681417 3.079816 4.867988 7 N 5.886524 4.483290 6.304544 2.865530 1.348880 8 N 7.040635 4.496593 5.884335 4.818476 2.186738 9 N 9.346852 12.837528 15.734768 9.499776 11.231153 10 C 3.803261 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349562 2.386460 3.818173 12 C 3.568455 2.873865 6.370757 2.405652 1.450408 13 C 4.986781 2.364069 4.129026 2.416387 2.827551 14 C 3.954429 4.152852 6.369618 2.809246 5.007366 15 C 1.745487 4.159756 7.817684 2.984174 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253780 9.939945 4.325984 5.685708 19 C 6.529116 2.337405 2.342309 4.862134 4.316475 20 C 7.368811 4.107621 2.351941 4.143652 4.597847 21 C 5.815144 3.378826 5.778022 4.225761 1.341996 22 C 1.715946 6.003189 10.123842 5.050717 5.824230 23 C 7.474328 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633959 11.094541 5.128281 6.686210 25 C 7.007680 4.991189 6.177039 4.081134 2.086264 26 C 4.701166 8.725072 12.399305 6.498736 7.830349 27 C 4.971839 8.047454 11.021927 4.846466 6.772011 28 C 6.076209 9.999020 13.500724 7.426583 8.872011 29 C 6.289647 9.411729 12.242456 6.027486 7.950382 30 C 6.757451 10.306449 13.428885 7.223433 8.924596 31 C 8.191465 11.705092 14.694259 8.461687 10.185155 32 H 2.791066 2.394231 6.061518 3.303417 4.044073 33 H 3.270006 3.867563 7.411386 2.534285 2.078943 34 H 3.209293 2.280915 6.431643 3.349234 2.061067 35 H 4.397431 4.980282 6.914920 2.501694 5.187876 36 H 4.821212 3.973570 5.437013 3.109098 5.134316 37 H 3.894855 4.690132 7.066011 3.832067 5.915816 38 H 5.159961 4.537407 6.326986 0.973331 2.546999 39 H 6.416324 4.488973 4.495267 2.346422 3.915083 40 H 6.945643 2.580626 2.607604 5.831930 4.984154 41 H 8.321792 5.190506 2.589462 4.773544 5.430033 42 H 5.669831 2.958616 5.834453 4.872426 2.128915 43 H 2.452486 6.808998 11.083060 6.082799 6.621424 44 H 7.964807 5.990646 6.595636 4.684768 3.126946 45 H 4.427670 8.699783 12.636815 6.990903 8.064001 46 H 4.900800 7.421510 10.094472 3.914642 6.097339 47 H 6.778662 10.862133 14.497750 8.467746 9.786881 48 H 7.115443 9.888864 12.361823 6.193080 8.263528 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939125 13.027018 0.000000 10 C 3.209968 2.970124 4.411986 10.365813 0.000000 11 C 2.487135 4.469430 5.834299 10.043274 1.555769 12 C 3.581008 2.426866 3.601457 10.440337 1.547696 13 C 4.646238 3.295229 4.151514 11.791663 1.531796 14 C 2.990739 5.401144 6.896874 10.057729 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512207 4.080334 4.239043 12.903992 2.561977 17 C 5.450281 3.625341 4.532028 12.157365 2.550762 18 C 1.380407 6.091754 7.842412 6.862884 4.402048 19 C 6.838117 4.971759 4.699942 14.195381 3.854832 20 C 6.787465 4.593972 4.967225 13.508905 3.841881 21 C 6.092457 2.198801 1.321991 12.494298 3.526312 22 C 2.315317 6.488865 7.938749 7.763513 4.758427 23 C 7.360702 5.161071 5.025318 14.443276 4.321192 24 C 2.459640 6.863799 8.777017 5.388012 5.521765 25 C 6.526661 1.322102 1.355286 12.089949 4.072605 26 C 3.738950 8.063274 9.888778 4.831451 6.811543 27 C 2.839511 6.681101 8.776530 4.833390 5.579580 28 C 4.876649 8.952114 10.866447 3.508777 7.915599 29 C 4.223788 7.725774 9.861685 3.509797 6.879828 30 C 5.069494 8.800610 10.853497 2.596070 7.944415 31 C 6.473674 9.958411 12.036884 1.157859 9.274106 32 H 3.328334 4.935351 5.914351 10.939698 2.141181 33 H 3.021866 2.719780 4.205534 9.465230 2.158579 34 H 3.983160 3.302077 3.914870 11.045181 2.200462 35 H 2.745699 5.332775 7.092710 9.261811 2.808154 36 H 4.029908 5.488410 6.788953 11.017041 2.767010 37 H 3.216613 6.408051 7.849741 10.085615 3.494075 38 H 3.793327 2.056057 4.155116 9.725329 1.936520 39 H 5.212226 3.584642 4.916243 11.443652 2.722620 40 H 7.580830 5.773859 5.178978 15.045208 4.715652 41 H 7.524699 5.210718 5.614648 13.910564 4.717539 42 H 6.390489 3.226154 2.154151 13.049818 3.916047 43 H 3.357917 7.318855 8.664988 7.727038 5.768929 44 H 7.261543 2.101835 2.150317 12.339724 4.910942 45 H 4.091763 8.458420 10.125648 5.636079 7.098657 46 H 2.465319 5.913228 8.071549 5.653778 4.793300 47 H 5.842038 9.910718 11.762683 3.486958 8.898069 48 H 4.859234 7.871117 10.070569 3.488244 7.212920 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851144 4.491654 17 C 3.545275 3.662697 1.395439 3.581500 4.887163 18 C 3.670316 4.413632 5.877776 4.268771 2.216169 19 C 4.441952 4.372846 2.449436 4.864492 5.826599 20 C 4.719823 4.818157 2.436562 4.643409 6.142647 21 C 4.797963 2.528503 3.431334 6.004336 5.389249 22 C 3.914220 4.497978 6.158665 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168418 6.510607 24 C 4.938172 5.557744 7.015993 5.309531 3.584436 25 C 5.598199 3.472857 4.011142 6.515063 6.178058 26 C 6.158347 6.705468 8.314002 6.566644 4.720264 27 C 5.220265 5.804052 7.018260 5.359196 4.124494 28 C 7.352374 7.842405 9.418109 7.639638 5.970765 29 C 6.583372 7.084624 8.291874 6.625587 5.510189 30 C 7.534128 8.006995 9.407915 7.664509 6.299916 31 C 8.917969 9.344191 10.716220 8.976322 7.720202 32 H 1.095212 2.810898 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638498 34 H 2.721006 1.089966 2.898342 4.204260 3.024633 35 H 2.159029 4.166125 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761479 3.748615 39 H 3.728865 3.918107 2.132587 3.568122 4.905855 40 H 5.161324 5.044253 3.425975 5.658819 6.477104 41 H 5.600208 5.738212 3.423518 5.337438 6.997305 42 H 4.941260 2.861603 3.750802 6.231782 5.522239 43 H 4.949314 5.355854 7.154964 5.826330 3.494614 44 H 6.457983 4.455882 4.798668 7.242044 7.036865 45 H 6.334388 6.879559 8.581736 6.861443 4.839879 46 H 4.573014 5.191722 6.164967 4.615540 3.722034 47 H 8.290731 8.752535 10.406929 8.609122 6.866844 48 H 7.054404 7.519972 8.542393 6.965655 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398104 4.190187 6.857564 4.126816 4.810249 22 C 6.645747 7.245281 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744995 1.475048 9.253363 9.116283 25 C 4.530522 4.160762 7.376253 5.128561 4.793555 26 C 9.120742 9.105982 2.508358 10.482704 10.472968 27 C 8.091301 7.513277 2.483405 9.388922 8.886506 28 C 10.315659 10.099425 3.779040 11.669337 11.478154 29 C 9.414264 8.684325 3.762842 10.693711 10.045169 30 C 10.446903 9.911034 4.266838 11.764980 11.284591 31 C 11.800691 11.136591 5.705032 13.103474 12.499017 32 H 2.764789 3.838770 4.315548 3.982449 4.802748 33 H 4.122619 4.471437 3.646385 5.449180 5.723259 34 H 2.942620 4.212121 4.664335 4.231377 5.212357 35 H 4.562688 3.779968 4.065108 5.580959 4.942166 36 H 3.396575 2.952239 5.333822 4.171893 3.800952 37 H 4.583022 4.585395 4.292714 5.540191 5.537589 38 H 3.965332 2.860468 4.912201 5.016834 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330066 4.696278 7.080698 3.993452 5.207713 43 H 7.560499 8.280084 2.212981 8.906812 9.541344 44 H 5.405001 4.680735 8.118804 5.875289 5.197069 45 H 9.245226 9.498289 2.735604 10.610029 10.839689 46 H 7.320700 6.546646 2.670844 8.573779 7.909266 47 H 11.252727 11.133504 4.656008 12.615141 12.510779 48 H 9.752979 8.767694 4.633069 10.977089 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758946 8.821416 0.000000 24 C 7.918217 2.537393 9.766435 0.000000 25 C 2.090236 7.695712 5.221108 8.150179 0.000000 26 C 9.003344 3.025038 11.070240 1.401045 9.316728 27 C 8.078566 3.766072 9.710873 1.400617 7.961496 28 C 10.076485 4.406672 12.172460 2.421670 10.187074 29 C 9.257023 4.947781 10.945540 2.421381 8.959788 30 C 10.190539 5.204644 12.115776 2.791943 10.024395 31 C 11.451319 6.618712 13.392894 4.230154 11.141226 32 H 4.771645 4.231917 4.832355 5.696926 5.925477 33 H 3.247461 3.810823 6.103122 4.673967 3.887818 34 H 2.644019 4.430029 5.190934 5.953009 4.134143 35 H 6.319817 4.864810 5.706908 4.855062 6.508476 36 H 5.987928 5.799206 4.310925 6.371331 6.459727 37 H 6.876799 4.681369 5.933983 5.332528 7.535321 38 H 3.771933 5.618758 5.064298 5.613400 3.253628 39 H 4.686736 7.215976 3.373129 7.353768 4.248616 40 H 4.576613 8.516307 2.162656 9.981156 5.824618 41 H 5.648956 9.387090 2.140922 9.782587 5.311078 42 H 1.081176 6.848194 4.882661 8.255966 3.151150 43 H 7.545272 1.079838 9.791164 2.941992 8.480717 44 H 3.134362 8.546858 5.754878 8.764128 1.080414 45 H 9.151768 2.730055 11.315510 2.161485 9.687344 46 H 7.431159 4.028046 8.798802 2.145881 7.197798 47 H 10.952632 5.071802 13.167737 3.406368 11.125348 48 H 9.584058 5.889877 11.097356 3.406282 9.060847 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148993 8.075955 7.527909 8.390403 33 H 5.777838 4.945351 6.873910 6.188564 7.049715 34 H 6.985798 6.416490 8.216166 7.736850 8.546335 35 H 6.174883 4.652204 7.114084 5.834940 6.967786 36 H 7.647696 6.341399 8.703454 7.575819 8.671490 37 H 6.463127 5.534461 7.556030 6.774812 7.691217 38 H 6.953312 5.251477 7.813091 6.339508 7.545543 39 H 8.744638 6.942998 9.630145 8.022095 9.308767 40 H 11.152239 10.223573 12.387281 11.555187 12.571279 41 H 11.163651 9.422914 12.095397 10.502771 11.794639 42 H 9.271275 8.578402 10.424443 9.811876 10.669298 43 H 2.918960 4.303481 4.249726 5.302152 5.278854 44 H 9.937167 8.431363 10.706458 9.320259 10.423628 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374522 3.334603 0.000000 34 H 9.924493 2.566979 1.782948 0.000000 35 H 8.216362 3.061722 4.256659 4.694776 0.000000 36 H 9.955449 2.505353 4.743357 4.526531 1.777876 37 H 9.003816 2.489528 4.906077 4.832813 1.774882 38 H 8.724912 4.038435 2.560077 3.504351 3.444072 39 H 10.465613 4.291171 4.512847 4.671383 3.443193 40 H 13.936261 4.519377 6.127593 4.697636 6.468644 41 H 12.945126 5.776034 6.578454 6.220290 5.492452 42 H 11.977002 4.679789 3.639201 2.536350 6.705827 43 H 6.621321 5.168725 4.626628 5.191915 5.927368 44 H 11.451983 6.865458 4.777050 5.185850 7.122935 45 H 4.587883 6.828331 5.988043 6.993169 6.630782 46 H 4.602633 5.585734 4.437658 5.914263 3.810991 47 H 2.673017 8.952833 7.771435 9.058226 8.129090 48 H 2.673021 8.063409 6.671864 8.275737 6.063600 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797241 0.000000 39 H 3.077616 4.621770 2.399864 0.000000 40 H 4.995306 6.212460 5.991677 4.955479 0.000000 41 H 4.453615 6.224429 4.735083 2.503623 4.296627 42 H 6.210651 6.993535 4.582498 5.349884 4.205971 43 H 6.844191 5.659187 6.596722 8.270925 9.355821 44 H 7.145235 8.296225 3.771420 4.611085 6.599776 45 H 7.949022 6.662807 7.476503 9.249035 11.191683 46 H 5.522679 4.943156 4.327192 5.919784 9.460107 47 H 9.684745 8.462117 8.848617 10.690282 13.295992 48 H 7.829907 7.198202 6.429622 8.000167 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429066 7.498150 0.000000 44 H 5.515676 4.167306 9.335132 0.000000 45 H 11.601650 9.297589 2.271428 10.387078 0.000000 46 H 8.400223 7.998468 4.771069 7.636380 4.294261 47 H 13.148886 11.253816 4.707473 11.655054 2.462724 48 H 10.447393 10.229862 6.321815 9.306413 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464653996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2828 2626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 495 440. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000326 -0.000002823 -0.000001848 2 9 0.000000298 -0.000002446 -0.000000660 3 9 -0.000000067 0.000001253 -0.000000274 4 8 -0.000000029 0.000001445 0.000000602 5 7 0.000000052 -0.000001026 0.000002821 6 7 0.000000138 0.000000064 -0.000001349 7 7 -0.000000404 0.000000150 0.000003565 8 7 -0.000000380 -0.000001275 0.000004704 9 7 -0.000000200 0.000002691 0.000000079 10 6 -0.000000022 0.000000067 0.000000056 11 6 0.000000181 -0.000000548 -0.000001678 12 6 0.000000014 -0.000001461 0.000001312 13 6 0.000000047 0.000000373 -0.000000004 14 6 0.000000092 0.000001014 -0.000002834 15 6 0.000000150 -0.000001370 -0.000001534 16 6 -0.000000038 -0.000000871 -0.000000268 17 6 -0.000000216 0.000001901 0.000000128 18 6 0.000000170 -0.000001021 -0.000001411 19 6 0.000000139 -0.000000627 -0.000000419 20 6 -0.000000271 0.000002222 0.000000162 21 6 -0.000000090 -0.000002071 0.000003500 22 6 0.000000425 -0.000002949 -0.000001614 23 6 -0.000000074 0.000000926 -0.000000299 24 6 0.000000111 -0.000000247 -0.000001000 25 6 -0.000000083 0.000000192 0.000004899 26 6 0.000000077 -0.000001128 -0.000001261 27 6 -0.000000115 0.000001251 -0.000000372 28 6 0.000000112 -0.000000351 -0.000000816 29 6 -0.000000271 0.000002105 -0.000000302 30 6 -0.000000133 0.000001237 -0.000000456 31 6 -0.000000125 0.000002195 -0.000000152 32 1 0.000000238 -0.000001381 -0.000002081 33 1 0.000000066 -0.000001441 0.000001506 34 1 0.000000228 -0.000002557 0.000000801 35 1 -0.000000048 0.000001985 -0.000002382 36 1 0.000000052 0.000001483 -0.000002903 37 1 0.000000181 0.000000677 -0.000004023 38 1 -0.000000288 0.000001517 0.000001744 39 1 -0.000000305 0.000002888 0.000000457 40 1 0.000000185 -0.000001612 -0.000000727 41 1 -0.000000327 0.000003439 0.000000301 42 1 0.000000136 -0.000003093 0.000002942 43 1 0.000000441 -0.000003766 -0.000001620 44 1 -0.000000457 0.000001038 0.000005749 45 1 0.000000338 -0.000002333 -0.000001748 46 1 -0.000000141 0.000001915 -0.000000320 47 1 0.000000189 -0.000000950 -0.000001176 48 1 -0.000000303 0.000003318 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005749 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000047 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.18D-11 DEPred=-4.93D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.75422732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 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-3.13298 D102 0.02234 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000020 0.000004 NO Predicted change in Energy=-1.288798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560143 2.612003 2 9 0 -3.552210 -0.911034 1.745662 3 9 0 -6.943073 -0.983045 -1.477806 4 8 0 -0.785010 0.298136 -1.230230 5 7 0 -2.192985 2.003644 0.779017 6 7 0 1.566531 -1.041450 0.239808 7 7 0 -1.985875 2.739946 -0.332039 8 7 0 -3.815946 3.469110 0.763771 9 7 0 8.688777 0.796579 -1.724860 10 6 0 -1.505401 -0.183542 -0.122291 11 6 0 -0.868996 -1.543428 0.285285 12 6 0 -1.379014 0.831674 1.039055 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780942 -2.493034 -0.912057 15 6 0 0.495679 -1.356662 0.897390 16 6 0 -3.934027 -0.757213 0.457709 17 6 0 -3.423581 -0.245653 -1.802505 18 6 0 2.664846 -0.936501 1.069395 19 6 0 -5.270648 -0.959326 0.161963 20 6 0 -4.756600 -0.439915 -2.153061 21 6 0 -3.293478 2.441133 1.410262 22 6 0 2.410087 -1.179613 2.391556 23 6 0 -5.655597 -0.793380 -1.159920 24 6 0 3.969121 -0.574429 0.483277 25 6 0 -2.982711 3.607690 -0.296095 26 6 0 5.153930 -0.668061 1.225158 27 6 0 4.027195 -0.127060 -0.842700 28 6 0 6.370077 -0.314318 0.662828 29 6 0 5.239211 0.227662 -1.415832 30 6 0 6.414215 0.136002 -0.662040 31 6 0 7.674196 0.501953 -1.251090 32 1 0 -1.523722 -1.975474 1.049589 33 1 0 -0.333120 1.138593 1.117539 34 1 0 -1.706390 0.406856 1.987938 35 1 0 -0.117202 -2.072665 -1.668204 36 1 0 -1.769028 -2.648662 -1.351127 37 1 0 -0.384582 -3.459316 -0.593068 38 1 0 -1.019291 1.235611 -1.346958 39 1 0 -2.698136 0.024347 -2.560903 40 1 0 -5.980148 -1.232962 0.932570 41 1 0 -5.100873 -0.322021 -3.173288 42 1 0 -3.660542 1.989038 2.321205 43 1 0 3.088548 -1.148528 3.231063 44 1 0 -3.105056 4.364410 -1.057475 45 1 0 5.132285 -1.031790 2.246765 46 1 0 3.108898 -0.059920 -1.414116 47 1 0 7.285554 -0.389852 1.238622 48 1 0 5.282082 0.576213 -2.441602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536151 4.239742 6.294796 0.000000 5 N 4.972939 3.358160 6.047884 2.988014 0.000000 6 N 2.561387 5.337238 8.681415 3.079813 4.867988 7 N 5.886519 4.483290 6.304542 2.865530 1.348880 8 N 7.040630 4.496590 5.884324 4.818474 2.186739 9 N 9.346853 12.837532 15.734766 9.499776 11.231169 10 C 3.803259 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349562 2.386460 3.818172 12 C 3.568450 2.873866 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954430 4.152845 6.369615 2.809249 5.007366 15 C 1.745486 4.159754 7.817683 2.984172 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253780 9.939945 4.325980 5.685710 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143654 4.597846 21 C 5.815140 3.378825 5.778017 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050714 5.824232 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633960 11.094539 5.128278 6.686215 25 C 7.007675 4.991189 6.177035 4.081134 2.086264 26 C 4.701166 8.725069 12.399303 6.498728 7.830339 27 C 4.971840 8.047460 11.021926 4.846471 6.772038 28 C 6.076209 9.999019 13.500721 7.426576 8.872005 29 C 6.289649 9.411734 12.242454 6.027491 7.950409 30 C 6.757452 10.306452 13.428883 7.223432 8.924608 31 C 8.191466 11.705095 14.694257 8.461687 10.185169 32 H 2.791066 2.394225 6.061518 3.303417 4.044070 33 H 3.270000 3.867563 7.411386 2.534283 2.078944 34 H 3.209288 2.280917 6.431645 3.349234 2.061067 35 H 4.397432 4.980276 6.914915 2.501697 5.187877 36 H 4.821213 3.973561 5.437009 3.109103 5.134316 37 H 3.894857 4.690125 7.066009 3.832069 5.915815 38 H 5.159956 4.537407 6.326986 0.973331 2.546999 39 H 6.416324 4.488972 4.495267 2.346424 3.915081 40 H 6.945644 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430032 42 H 5.669827 2.958614 5.834447 4.872424 2.128915 43 H 2.452485 6.809001 11.083062 6.082797 6.621428 44 H 7.964801 5.990645 6.595630 4.684768 3.126946 45 H 4.427669 8.699778 12.636814 6.990892 8.063977 46 H 4.900802 7.421519 10.094471 3.914657 6.097384 47 H 6.778662 10.862129 14.497748 8.467736 9.786867 48 H 7.115445 9.888872 12.361821 6.193089 8.263569 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939142 13.027041 0.000000 10 C 3.209967 2.970123 4.411983 10.365816 0.000000 11 C 2.487135 4.469429 5.834295 10.043273 1.555769 12 C 3.581009 2.426866 3.601457 10.440348 1.547696 13 C 4.646237 3.295226 4.151507 11.791664 1.531796 14 C 2.990739 5.401145 6.896870 10.057723 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512206 4.080333 4.239036 12.903994 2.561977 17 C 5.450280 3.625337 4.532018 12.157364 2.550762 18 C 1.380407 6.091756 7.842416 6.862884 4.402047 19 C 6.838115 4.971758 4.699934 14.195381 3.854831 20 C 6.787463 4.593969 4.967214 13.508902 3.841881 21 C 6.092458 2.198801 1.321991 12.494318 3.526309 22 C 2.315317 6.488866 7.938753 7.763515 4.758427 23 C 7.360700 5.161069 5.025308 14.443275 4.321192 24 C 2.459639 6.863804 8.777025 5.388013 5.521766 25 C 6.526661 1.322102 1.355286 12.089969 4.072603 26 C 3.738952 8.063262 9.888768 4.831451 6.811539 27 C 2.839507 6.681131 8.776562 4.833391 5.579587 28 C 4.876650 8.952107 10.866443 3.508777 7.915596 29 C 4.223786 7.725804 9.861720 3.509797 6.879834 30 C 5.069494 8.800622 10.853513 2.596070 7.944417 31 C 6.473673 9.958426 12.036904 1.157859 9.274109 32 H 3.328334 4.935348 5.914345 10.939698 2.141181 33 H 3.021866 2.719780 4.205536 9.465244 2.158578 34 H 3.983160 3.302077 3.914871 11.045192 2.200462 35 H 2.745701 5.332776 7.092707 9.261805 2.808155 36 H 4.029908 5.488411 6.788947 11.017035 2.767012 37 H 3.216613 6.408051 7.849736 10.085605 3.494075 38 H 3.793324 2.056057 4.155115 9.725335 1.936520 39 H 5.212225 3.584638 4.916233 11.443650 2.722621 40 H 7.580828 5.773858 5.178971 15.045209 4.715652 41 H 7.524698 5.210714 5.614636 13.910559 4.717539 42 H 6.390490 3.226154 2.154151 13.049838 3.916044 43 H 3.357917 7.318859 8.664996 7.727042 5.768930 44 H 7.261542 2.101835 2.150317 12.339746 4.910940 45 H 4.091768 8.458394 10.125622 5.636078 7.098649 46 H 2.465312 5.913278 8.071599 5.653778 4.793313 47 H 5.842040 9.910702 11.762669 3.486958 8.898064 48 H 4.859230 7.871163 10.070620 3.488245 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413634 5.877775 4.268771 2.216169 19 C 4.441950 4.372847 2.449436 4.864487 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497979 6.158665 4.777196 2.434920 23 C 5.055960 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557748 7.015992 5.309530 3.584436 25 C 5.598197 3.472857 4.011139 6.515062 6.178057 26 C 6.158349 6.705460 8.313999 6.566652 4.720265 27 C 5.220262 5.804073 7.018263 5.359182 4.124493 28 C 7.352375 7.842401 9.418106 7.639643 5.970767 29 C 6.583368 7.084645 8.291877 6.625573 5.510188 30 C 7.534127 8.007003 9.407915 7.664505 6.299916 31 C 8.917968 9.344201 10.716221 8.976317 7.720203 32 H 1.095213 2.810895 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638498 34 H 2.721004 1.089966 2.898343 4.204259 3.024632 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905856 40 H 5.161322 5.044254 3.425975 5.658813 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941256 2.861602 3.750798 6.231777 5.522239 43 H 4.949314 5.355857 7.154966 5.826328 3.494613 44 H 6.457981 4.455882 4.798664 7.242044 7.036864 45 H 6.334394 6.879540 8.581731 6.861461 4.839883 46 H 4.573007 5.191757 6.164974 4.615513 3.722031 47 H 8.290734 8.752525 10.406924 8.609132 6.866846 48 H 7.054399 7.520002 8.542398 6.965634 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190181 6.857567 4.126812 4.810243 22 C 6.645748 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530519 4.160756 7.376255 5.128558 4.793549 26 C 9.120740 9.105979 2.508358 10.482702 10.472966 27 C 8.091305 7.513278 2.483405 9.388924 8.886505 28 C 10.315658 10.099421 3.779040 11.669335 11.478151 29 C 9.414267 8.684325 3.762842 10.693713 10.045168 30 C 10.446904 9.911032 4.266838 11.764980 11.284589 31 C 11.800693 11.136589 5.705032 13.103474 12.499014 32 H 2.764788 3.838773 4.315548 3.982448 4.802750 33 H 4.122619 4.471436 3.646387 5.449180 5.723258 34 H 2.942623 4.212122 4.664336 4.231380 5.212358 35 H 4.562683 3.779967 4.065108 5.580954 4.942163 36 H 3.396570 2.952242 5.333822 4.171886 3.800953 37 H 4.583018 4.585398 4.292713 5.540186 5.537590 38 H 3.965332 2.860468 4.912199 5.016834 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330061 4.696272 7.080701 3.993447 5.207707 43 H 7.560502 8.280085 2.212982 8.906814 9.541346 44 H 5.404998 4.680728 8.118806 5.875286 5.197062 45 H 9.245222 9.498286 2.735605 10.610026 10.839688 46 H 7.320706 6.546649 2.670843 8.573782 7.909266 47 H 11.252724 11.133499 4.656008 12.615138 12.510775 48 H 9.752984 8.767695 4.633069 10.977092 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758941 8.821417 0.000000 24 C 7.918224 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221104 8.150185 0.000000 26 C 9.003336 3.025036 11.070238 1.401045 9.316715 27 C 8.078596 3.766074 9.710873 1.400617 7.961527 28 C 10.076481 4.406672 12.172458 2.421670 10.187067 29 C 9.257053 4.947783 10.945540 2.421382 8.959821 30 C 10.190553 5.204646 12.115775 2.791944 10.024408 31 C 11.451336 6.618714 13.392893 4.230154 11.141243 32 H 4.771639 4.231917 4.832356 5.696926 5.925473 33 H 3.247463 3.810825 6.103122 4.673972 3.887818 34 H 2.644020 4.430031 5.190936 5.953012 4.134144 35 H 6.319815 4.864810 5.706903 4.855061 6.508477 36 H 5.987924 5.799205 4.310921 6.371330 6.459726 37 H 6.876795 4.681367 5.933981 5.332525 7.535319 38 H 3.771933 5.618756 5.064299 5.613400 3.253628 39 H 4.686730 7.215976 3.373129 7.353767 4.248610 40 H 4.576610 8.516309 2.162656 9.981156 5.824616 41 H 5.648949 9.387090 2.140922 9.782585 5.311071 42 H 1.081176 6.848199 4.882655 8.255974 3.151150 43 H 7.545279 1.079838 9.791166 2.941994 8.480722 44 H 3.134362 8.546859 5.754872 8.764133 1.080414 45 H 9.151744 2.730051 11.315508 2.161486 9.687315 46 H 7.431205 4.028050 8.798803 2.145880 7.197850 47 H 10.952619 5.071801 13.167734 3.406368 11.125330 48 H 9.584102 5.889880 11.097356 3.406282 9.060897 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806702 6.148989 8.075957 7.527905 8.390403 33 H 5.777828 4.945378 6.873905 6.188589 7.049726 34 H 6.985790 6.416508 8.216163 7.736868 8.546343 35 H 6.174892 4.652189 7.114090 5.834925 6.967782 36 H 7.647704 6.341386 8.703460 7.575806 8.671486 37 H 6.463139 5.534439 7.556037 6.774790 7.691210 38 H 6.953301 5.251491 7.813084 6.339522 7.545546 39 H 8.744634 6.942998 9.630142 8.022095 9.308765 40 H 11.152238 10.223576 12.387280 11.555190 12.571280 41 H 11.163648 9.422912 12.095393 10.502767 11.794634 42 H 9.271267 8.578430 10.424441 9.811905 10.669312 43 H 2.918956 4.303487 4.249725 5.302158 5.278857 44 H 9.937154 8.431396 10.706451 9.320294 10.423643 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374535 3.334601 0.000000 34 H 9.924502 2.566975 1.782948 0.000000 35 H 8.216357 3.061723 4.256661 4.694776 0.000000 36 H 9.955445 2.505353 4.743358 4.526530 1.777876 37 H 9.003807 2.489528 4.906077 4.832810 1.774883 38 H 8.724916 4.038434 2.560075 3.504351 3.444075 39 H 10.465611 4.291175 4.512846 4.671384 3.443195 40 H 13.936262 4.519375 6.127594 4.697639 6.468637 41 H 12.945121 5.776037 6.578453 6.220292 5.492450 42 H 11.977019 4.679781 3.639203 2.536350 6.705824 43 H 6.621325 5.168724 4.626632 5.191918 5.927367 44 H 11.452002 6.865454 4.777050 5.185851 7.122935 45 H 4.587883 6.828338 5.988019 6.993152 6.630800 46 H 4.602633 5.585728 4.437702 5.914292 3.810961 47 H 2.673017 8.952836 7.771422 9.058216 8.129102 48 H 2.673021 8.063404 6.671900 8.275763 6.063577 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077625 4.621776 2.399864 0.000000 40 H 4.995298 6.212454 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735083 2.503623 4.296627 42 H 6.210644 6.993529 4.582497 5.349879 4.205967 43 H 6.844189 5.659183 6.596721 8.270926 9.355824 44 H 7.145235 8.296224 3.771419 4.611077 6.599773 45 H 7.949039 6.662833 7.476485 9.249032 11.191681 46 H 5.522655 4.943117 4.327222 5.919786 9.460112 47 H 9.684755 8.462132 8.848604 10.690277 13.295990 48 H 7.829886 7.198170 6.429646 8.000167 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429067 7.498158 0.000000 44 H 5.515668 4.167306 9.335137 0.000000 45 H 11.601649 9.297566 2.271416 10.387048 0.000000 46 H 8.400221 7.998510 4.771076 7.636434 4.294261 47 H 13.148883 11.253804 4.707470 11.655035 2.462724 48 H 10.447389 10.229903 6.321823 9.306467 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466578171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000460 -0.000003384 -0.000001855 2 9 0.000000199 -0.000002411 -0.000000564 3 9 -0.000000147 0.000001223 -0.000000318 4 8 -0.000000211 0.000001324 0.000000507 5 7 -0.000000019 -0.000001209 0.000002837 6 7 0.000000214 -0.000000413 -0.000001383 7 7 -0.000000054 0.000000472 0.000003932 8 7 0.000000150 -0.000000804 0.000004926 9 7 -0.000000209 0.000002767 0.000000086 10 6 -0.000000007 -0.000000061 0.000000155 11 6 0.000000092 -0.000000469 -0.000001618 12 6 0.000000041 -0.000001324 0.000001305 13 6 -0.000000054 0.000000338 -0.000000155 14 6 0.000000083 0.000001055 -0.000002791 15 6 0.000000161 -0.000000813 -0.000001584 16 6 0.000000134 -0.000000882 -0.000000400 17 6 -0.000000163 0.000001906 0.000000273 18 6 0.000000101 -0.000001181 -0.000001338 19 6 0.000000073 -0.000000629 -0.000000447 20 6 -0.000000198 0.000002236 0.000000118 21 6 -0.000000139 -0.000002164 0.000003203 22 6 0.000000342 -0.000002549 -0.000001537 23 6 -0.000000005 0.000000980 -0.000000168 24 6 0.000000003 -0.000000298 -0.000001082 25 6 -0.000000840 -0.000000227 0.000004562 26 6 0.000000260 -0.000001111 -0.000001220 27 6 -0.000000093 0.000001300 -0.000000508 28 6 0.000000195 -0.000000306 -0.000001069 29 6 -0.000000143 0.000002110 -0.000000161 30 6 -0.000000061 0.000001255 -0.000000399 31 6 -0.000000340 0.000002030 -0.000000058 32 1 0.000000325 -0.000001418 -0.000002170 33 1 0.000000013 -0.000001404 0.000001560 34 1 0.000000189 -0.000002541 0.000000778 35 1 -0.000000018 0.000002001 -0.000002407 36 1 0.000000054 0.000001500 -0.000002888 37 1 0.000000197 0.000000667 -0.000004042 38 1 -0.000000249 0.000001567 0.000001692 39 1 -0.000000275 0.000002876 0.000000449 40 1 0.000000194 -0.000001614 -0.000000695 41 1 -0.000000339 0.000003437 0.000000289 42 1 0.000000094 -0.000003128 0.000002971 43 1 0.000000430 -0.000003671 -0.000001624 44 1 -0.000000424 0.000001013 0.000005805 45 1 0.000000329 -0.000002367 -0.000001722 46 1 -0.000000144 0.000001943 -0.000000295 47 1 0.000000131 -0.000000970 -0.000001191 48 1 -0.000000331 0.000003349 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005805 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000052 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= 4.55D-13 DEPred=-1.29D-11 R=-3.53D-02 Trust test=-3.53D-02 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.71501865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00001 -0.00001 -0.00640 D4 3.12611 -0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12547 -0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 0.00000 0.00000 0.00000 0.00000 1.96439 D14 -2.24265 0.00000 0.00000 0.00000 0.00000 -2.24265 D15 -0.17232 -0.00000 0.00000 0.00000 0.00000 -0.17232 D16 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 -0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 0.00000 0.00000 0.00000 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D25 3.13183 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00001 0.00001 0.01641 D27 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00001 -0.00001 -0.00736 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95760 -0.00000 0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21127 -0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12362 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 -0.00000 0.00000 0.00000 0.00000 1.03022 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 0.00000 0.00000 0.00000 0.00000 1.86227 D64 -1.28021 0.00000 0.00000 -0.00000 -0.00000 -1.28021 D65 -2.25863 0.00000 0.00000 0.00000 0.00000 -2.25863 D66 0.88208 -0.00000 0.00000 -0.00000 -0.00000 0.88208 D67 -0.17269 0.00000 0.00000 0.00000 0.00000 -0.17268 D68 2.96803 -0.00000 0.00000 -0.00000 -0.00000 2.96802 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95432 0.00000 0.00000 0.00002 0.00002 -2.95431 D90 0.18745 0.00000 0.00000 0.00002 0.00002 0.18747 D91 0.19615 0.00000 0.00000 0.00002 0.00002 0.19617 D92 -2.94527 0.00000 0.00000 0.00002 0.00002 -2.94525 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.727907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560144 2.612004 2 9 0 -3.552213 -0.911029 1.745664 3 9 0 -6.943073 -0.983048 -1.477806 4 8 0 -0.785011 0.298132 -1.230230 5 7 0 -2.192985 2.003646 0.779014 6 7 0 1.566532 -1.041454 0.239808 7 7 0 -1.985876 2.739946 -0.332042 8 7 0 -3.815943 3.469116 0.763769 9 7 0 8.688777 0.796584 -1.724858 10 6 0 -1.505402 -0.183543 -0.122290 11 6 0 -0.868996 -1.543428 0.285287 12 6 0 -1.379014 0.831676 1.039054 13 6 0 -2.976901 -0.398786 -0.489386 14 6 0 -0.780942 -2.493036 -0.912054 15 6 0 0.495679 -1.356661 0.897392 16 6 0 -3.934029 -0.757212 0.457710 17 6 0 -3.423580 -0.245659 -1.802504 18 6 0 2.664846 -0.936502 1.069395 19 6 0 -5.270649 -0.959325 0.161963 20 6 0 -4.756599 -0.439920 -2.153062 21 6 0 -3.293478 2.441137 1.410260 22 6 0 2.410087 -1.179608 2.391557 23 6 0 -5.655597 -0.793382 -1.159920 24 6 0 3.969122 -0.574430 0.483276 25 6 0 -2.982713 3.607689 -0.296101 26 6 0 5.153933 -0.668078 1.225153 27 6 0 4.027193 -0.127045 -0.842695 28 6 0 6.370080 -0.314334 0.662823 29 6 0 5.239209 0.227678 -1.415826 30 6 0 6.414216 0.136004 -0.662040 31 6 0 7.674196 0.501956 -1.251088 32 1 0 -1.523721 -1.975473 1.049592 33 1 0 -0.333121 1.138595 1.117538 34 1 0 -1.706391 0.406860 1.987938 35 1 0 -0.117201 -2.072667 -1.668201 36 1 0 -1.769028 -2.648663 -1.351124 37 1 0 -0.384582 -3.459317 -0.593064 38 1 0 -1.019293 1.235607 -1.346962 39 1 0 -2.698135 0.024339 -2.560902 40 1 0 -5.980150 -1.232958 0.932571 41 1 0 -5.100871 -0.322029 -3.173289 42 1 0 -3.660540 1.989044 2.321204 43 1 0 3.088549 -1.148518 3.231064 44 1 0 -3.105057 4.364409 -1.057482 45 1 0 5.132289 -1.031821 2.246755 46 1 0 3.108895 -0.059894 -1.414107 47 1 0 7.285558 -0.389879 1.238612 48 1 0 5.282079 0.576243 -2.441591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536153 4.239743 6.294795 0.000000 5 N 4.972944 3.358160 6.047885 2.988015 0.000000 6 N 2.561387 5.337243 8.681416 3.079815 4.867992 7 N 5.886523 4.483291 6.304544 2.865532 1.348880 8 N 7.040635 4.496592 5.884332 4.818477 2.186739 9 N 9.346852 12.837534 15.734766 9.499777 11.231167 10 C 3.803260 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119661 6.349562 2.386460 3.818173 12 C 3.568455 2.873867 6.370758 2.405652 1.450408 13 C 4.986783 2.364069 4.129026 2.416387 2.827551 14 C 3.954429 4.152848 6.369615 2.809247 5.007367 15 C 1.745486 4.159758 7.817684 2.984172 4.305182 16 C 5.219140 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253784 9.939946 4.325981 5.685712 19 C 6.529119 2.337405 2.342309 4.862134 4.316476 20 C 7.368812 4.107621 2.351941 4.143652 4.597847 21 C 5.815145 3.378825 5.778020 4.225762 1.341996 22 C 1.715946 6.003194 10.123844 5.050714 5.824232 23 C 7.474331 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633963 11.094540 5.128280 6.686218 25 C 7.007680 4.991187 6.177034 4.081135 2.086264 26 C 4.701166 8.725075 12.399304 6.498732 7.830348 27 C 4.971840 8.047461 11.021926 4.846470 6.772031 28 C 6.076209 9.999024 13.500723 7.426580 8.872013 29 C 6.289648 9.411736 12.242454 6.027490 7.950402 30 C 6.757452 10.306455 13.428884 7.223433 8.924608 31 C 8.191466 11.705098 14.694257 8.461688 10.185169 32 H 2.791066 2.394230 6.061520 3.303417 4.044072 33 H 3.270004 3.867564 7.411386 2.534284 2.078944 34 H 3.209294 2.280918 6.431645 3.349234 2.061067 35 H 4.397431 4.980279 6.914915 2.501695 5.187878 36 H 4.821212 3.973564 5.437008 3.109101 5.134317 37 H 3.894855 4.690128 7.066009 3.832068 5.915816 38 H 5.159959 4.537407 6.326983 0.973331 2.547001 39 H 6.416324 4.488973 4.495267 2.346422 3.915083 40 H 6.945648 2.580627 2.607603 5.831930 4.984155 41 H 8.321793 5.190506 2.589462 4.773544 5.430033 42 H 5.669832 2.958615 5.834452 4.872426 2.128915 43 H 2.452485 6.809004 11.083063 6.082796 6.621427 44 H 7.964806 5.990644 6.595630 4.684769 3.126946 45 H 4.427669 8.699785 12.636815 6.990897 8.063992 46 H 4.900801 7.421519 10.094470 3.914651 6.097369 47 H 6.778662 10.862135 14.497749 8.467741 9.786878 48 H 7.115444 9.888872 12.361821 6.193086 8.263556 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939140 13.027038 0.000000 10 C 3.209969 2.970125 4.411986 10.365816 0.000000 11 C 2.487135 4.469431 5.834299 10.043274 1.555770 12 C 3.581013 2.426866 3.601457 10.440348 1.547696 13 C 4.646238 3.295229 4.151512 11.791664 1.531796 14 C 2.990738 5.401146 6.896873 10.057725 2.546041 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512208 4.080334 4.239041 12.903996 2.561977 17 C 5.450280 3.625340 4.532026 12.157363 2.550762 18 C 1.380407 6.091758 7.842418 6.862884 4.402048 19 C 6.838117 4.971759 4.699939 14.195382 3.854831 20 C 6.787463 4.593972 4.967222 13.508902 3.841881 21 C 6.092462 2.198801 1.321991 12.494316 3.526311 22 C 2.315317 6.488866 7.938752 7.763514 4.758427 23 C 7.360701 5.161070 5.025316 14.443275 4.321192 24 C 2.459640 6.863806 8.777026 5.388012 5.521767 25 C 6.526666 1.322102 1.355286 12.089968 4.072604 26 C 3.738951 8.063271 9.888777 4.831451 6.811542 27 C 2.839509 6.681123 8.776553 4.833390 5.579586 28 C 4.876650 8.952115 10.866451 3.508777 7.915599 29 C 4.223787 7.725796 9.861710 3.509797 6.879833 30 C 5.069494 8.800622 10.853512 2.596070 7.944418 31 C 6.473673 9.958425 12.036901 1.157859 9.274110 32 H 3.328334 4.935350 5.914349 10.939698 2.141181 33 H 3.021871 2.719780 4.205536 9.465243 2.158579 34 H 3.983164 3.302077 3.914871 11.045192 2.200462 35 H 2.745698 5.332778 7.092710 9.261807 2.808155 36 H 4.029907 5.488412 6.788951 11.017037 2.767011 37 H 3.216610 6.408052 7.849740 10.085608 3.494075 38 H 3.793328 2.056060 4.155117 9.725336 1.936520 39 H 5.212224 3.584642 4.916241 11.443648 2.722620 40 H 7.580831 5.773859 5.178975 15.045211 4.715652 41 H 7.524697 5.210717 5.614645 13.910558 4.717539 42 H 6.390494 3.226154 2.154151 13.049835 3.916046 43 H 3.357917 7.318857 8.664993 7.727040 5.768929 44 H 7.261547 2.101835 2.150317 12.339743 4.910942 45 H 4.091766 8.458409 10.125638 5.636078 7.098654 46 H 2.465316 5.913261 8.071582 5.653778 4.793309 47 H 5.842039 9.910714 11.762681 3.486958 8.898068 48 H 4.859232 7.871148 10.070603 3.488244 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851141 4.491656 17 C 3.545276 3.662697 1.395439 3.581500 4.887162 18 C 3.670317 4.413636 5.877776 4.268770 2.216169 19 C 4.441952 4.372847 2.449436 4.864488 5.826600 20 C 4.719824 4.818157 2.436562 4.643407 6.142646 21 C 4.797961 2.528503 3.431332 6.004335 5.389250 22 C 3.914220 4.497980 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168415 6.510607 24 C 4.938172 5.557750 7.015993 5.309529 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178059 26 C 6.158348 6.705467 8.314001 6.566648 4.720265 27 C 5.220263 5.804068 7.018262 5.359187 4.124494 28 C 7.352375 7.842407 9.418109 7.639640 5.970766 29 C 6.583370 7.084640 8.291876 6.625578 5.510189 30 C 7.534128 8.007004 9.407916 7.664506 6.299916 31 C 8.917969 9.344201 10.716221 8.976318 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690522 3.761480 3.748615 39 H 3.728866 3.918106 2.132587 3.568123 4.905854 40 H 5.161324 5.044254 3.425975 5.658815 6.477106 41 H 5.600208 5.738212 3.423518 5.337437 6.997305 42 H 4.941258 2.861602 3.750801 6.231780 5.522241 43 H 4.949314 5.355856 7.154965 5.826329 3.494613 44 H 6.457982 4.455882 4.798665 7.242044 7.036865 45 H 6.334391 6.879552 8.581734 6.861452 4.839882 46 H 4.573011 5.191746 6.164971 4.615525 3.722033 47 H 8.290733 8.752534 10.406927 8.609127 6.866845 48 H 7.054402 7.519993 8.542396 6.965643 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398102 4.190185 6.857570 4.126814 4.810247 22 C 6.645750 7.245280 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744994 1.475048 9.253364 9.116281 25 C 4.530519 4.160758 7.376258 5.128557 4.793550 26 C 9.120743 9.105980 2.508358 10.482705 10.472966 27 C 8.091305 7.513276 2.483405 9.388924 8.886504 28 C 10.315661 10.099422 3.779041 11.669338 11.478151 29 C 9.414267 8.684324 3.762842 10.693713 10.045167 30 C 10.446905 9.911032 4.266838 11.764981 11.284588 31 C 11.800694 11.136589 5.705032 13.103476 12.499014 32 H 2.764790 3.838773 4.315548 3.982450 4.802750 33 H 4.122620 4.471436 3.646389 5.449181 5.723258 34 H 2.942623 4.212122 4.664340 4.231380 5.212358 35 H 4.562685 3.779965 4.065107 5.580955 4.942162 36 H 3.396570 2.952239 5.333822 4.171887 3.800951 37 H 4.583019 4.585395 4.292712 5.540187 5.537588 38 H 3.965331 2.860465 4.912202 5.016832 4.174284 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330064 4.696276 7.080704 3.993451 5.207712 43 H 7.560503 8.280084 2.212982 8.906815 9.541345 44 H 5.404998 4.680731 8.118808 5.875286 5.197064 45 H 9.245226 9.498286 2.735605 10.610030 10.839688 46 H 7.320705 6.546647 2.670843 8.573782 7.909265 47 H 11.252728 11.133501 4.656008 12.615141 12.510776 48 H 9.752983 8.767693 4.633069 10.977091 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758944 8.821418 0.000000 24 C 7.918226 2.537393 9.766435 0.000000 25 C 2.090236 7.695714 5.221104 8.150188 0.000000 26 C 9.003345 3.025037 11.070239 1.401045 9.316727 27 C 8.078588 3.766073 9.710873 1.400616 7.961519 28 C 10.076489 4.406672 12.172460 2.421670 10.187077 29 C 9.257046 4.947782 10.945540 2.421382 8.959813 30 C 10.190553 5.204645 12.115775 2.791943 10.024409 31 C 11.451335 6.618713 13.392893 4.230154 11.141243 32 H 4.771642 4.231917 4.832357 5.696926 5.925475 33 H 3.247462 3.810825 6.103122 4.673975 3.887819 34 H 2.644020 4.430032 5.190936 5.953015 4.134143 35 H 6.319817 4.864810 5.706903 4.855060 6.508477 36 H 5.987925 5.799206 4.310921 6.371329 6.459725 37 H 6.876797 4.681368 5.933981 5.332525 7.535320 38 H 3.771934 5.618758 5.064296 5.613403 3.253629 39 H 4.686734 7.215974 3.373129 7.353765 4.248613 40 H 4.576611 8.516311 2.162656 9.981159 5.824614 41 H 5.648953 9.387089 2.140922 9.782584 5.311072 42 H 1.081176 6.848199 4.882660 8.255975 3.151150 43 H 7.545278 1.079838 9.791167 2.941993 8.480721 44 H 3.134362 8.546860 5.754873 8.764136 1.080414 45 H 9.151760 2.730053 11.315510 2.161486 9.687333 46 H 7.431189 4.028048 8.798803 2.145881 7.197832 47 H 10.952631 5.071801 13.167736 3.406368 11.125345 48 H 9.584089 5.889878 11.097355 3.406282 9.060882 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777837 4.945372 6.873912 6.188583 7.049726 34 H 6.985798 6.416505 8.216169 7.736865 8.546344 35 H 6.174887 4.652194 7.114086 5.834930 6.967783 36 H 7.647700 6.341391 8.703456 7.575811 8.671487 37 H 6.463132 5.534448 7.556032 6.774798 7.691212 38 H 6.953309 5.251488 7.813091 6.339520 7.545548 39 H 8.744634 6.942996 9.630141 8.022093 9.308764 40 H 11.152241 10.223577 12.387284 11.555191 12.571282 41 H 11.163648 9.422910 12.095393 10.502766 11.794634 42 H 9.271276 8.578423 10.424448 9.811898 10.669311 43 H 2.918958 4.303484 4.249726 5.302155 5.278855 44 H 9.937165 8.431387 10.706460 9.320285 10.423643 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374535 3.334602 0.000000 34 H 9.924503 2.566978 1.782948 0.000000 35 H 8.216358 3.061722 4.256662 4.694777 0.000000 36 H 9.955446 2.505353 4.743358 4.526530 1.777876 37 H 9.003809 2.489528 4.906078 4.832812 1.774883 38 H 8.724918 4.038435 2.560079 3.504352 3.444074 39 H 10.465609 4.291173 4.512846 4.671384 3.443192 40 H 13.936264 4.519378 6.127594 4.697639 6.468639 41 H 12.945120 5.776036 6.578454 6.220292 5.492448 42 H 11.977018 4.679785 3.639202 2.536350 6.705826 43 H 6.621323 5.168724 4.626630 5.191918 5.927367 44 H 11.452000 6.865456 4.777051 5.185850 7.122936 45 H 4.587883 6.828335 5.988034 6.993164 6.630791 46 H 4.602632 5.585731 4.437688 5.914284 3.810973 47 H 2.673017 8.952835 7.771433 9.058225 8.129096 48 H 2.673021 8.063407 6.671890 8.275756 6.063587 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621772 2.399861 0.000000 40 H 4.995300 6.212456 5.991676 4.955479 0.000000 41 H 4.453615 6.224429 4.735079 2.503623 4.296627 42 H 6.210647 6.993532 4.582498 5.349883 4.205971 43 H 6.844190 5.659186 6.596722 8.270924 9.355826 44 H 7.145235 8.296225 3.771420 4.611081 6.599772 45 H 7.949031 6.662820 7.476496 9.249031 11.191686 46 H 5.522665 4.943133 4.327212 5.919783 9.460111 47 H 9.684750 8.462124 8.848614 10.690277 13.295994 48 H 7.829895 7.198183 6.429639 8.000165 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132296 0.000000 43 H 10.429066 7.498156 0.000000 44 H 5.515670 4.167306 9.335135 0.000000 45 H 11.601648 9.297581 2.271422 10.387066 0.000000 46 H 8.400220 7.998496 4.771073 7.636415 4.294261 47 H 13.148882 11.253815 4.707471 11.655050 2.462724 48 H 10.447388 10.229890 6.321819 9.306449 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462414992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2828 2626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 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 0.000000310 -0.000002739 -0.000001834 2 9 0.000000315 -0.000002427 -0.000000603 3 9 -0.000000068 0.000001245 -0.000000294 4 8 -0.000000121 0.000001485 0.000000603 5 7 -0.000000058 -0.000001057 0.000002804 6 7 -0.000000081 0.000000065 -0.000001281 7 7 -0.000000545 -0.000000082 0.000003273 8 7 -0.000000590 -0.000001787 0.000004475 9 7 -0.000000294 0.000002718 0.000000120 10 6 0.000000015 0.000000038 0.000000049 11 6 0.000000199 -0.000000411 -0.000001639 12 6 0.000000048 -0.000001483 0.000001252 13 6 -0.000000030 0.000000362 0.000000065 14 6 0.000000069 0.000001017 -0.000002844 15 6 0.000000330 -0.000001436 -0.000001678 16 6 0.000000091 -0.000000861 -0.000000289 17 6 -0.000000253 0.000001911 0.000000092 18 6 0.000000199 -0.000001043 -0.000001305 19 6 0.000000041 -0.000000629 -0.000000518 20 6 -0.000000228 0.000002229 0.000000119 21 6 0.000000082 -0.000001819 0.000003741 22 6 0.000000385 -0.000003042 -0.000001559 23 6 -0.000000077 0.000000943 -0.000000203 24 6 0.000000164 -0.000000263 -0.000000976 25 6 0.000000335 0.000000615 0.000005188 26 6 0.000000199 -0.000001114 -0.000001272 27 6 -0.000000088 0.000001339 -0.000000527 28 6 0.000000021 -0.000000289 -0.000001000 29 6 -0.000000113 0.000002050 -0.000000190 30 6 -0.000000049 0.000001294 -0.000000474 31 6 -0.000000214 0.000002079 -0.000000117 32 1 0.000000216 -0.000001409 -0.000002075 33 1 0.000000031 -0.000001390 0.000001518 34 1 0.000000186 -0.000002601 0.000000823 35 1 -0.000000037 0.000001987 -0.000002380 36 1 0.000000045 0.000001473 -0.000002906 37 1 0.000000192 0.000000678 -0.000004041 38 1 -0.000000227 0.000001535 0.000001771 39 1 -0.000000309 0.000002874 0.000000455 40 1 0.000000210 -0.000001615 -0.000000704 41 1 -0.000000328 0.000003444 0.000000310 42 1 0.000000103 -0.000003108 0.000002919 43 1 0.000000469 -0.000003731 -0.000001632 44 1 -0.000000503 0.000001029 0.000005724 45 1 0.000000309 -0.000002339 -0.000001702 46 1 -0.000000184 0.000001895 -0.000000330 47 1 0.000000164 -0.000000943 -0.000001146 48 1 -0.000000331 0.000003313 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005724 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000071 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.14D-11 DEPred=-8.73D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.31889101D-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= 2.52095623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 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-3.13298 D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.135777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560145 2.612000 2 9 0 -3.552209 -0.911043 1.745658 3 9 0 -6.943072 -0.983039 -1.477810 4 8 0 -0.785009 0.298142 -1.230226 5 7 0 -2.192987 2.003641 0.779026 6 7 0 1.566531 -1.041450 0.239807 7 7 0 -1.985876 2.739948 -0.332026 8 7 0 -3.815951 3.469104 0.763782 9 7 0 8.688778 0.796571 -1.724864 10 6 0 -1.505401 -0.183540 -0.122290 11 6 0 -0.868995 -1.543427 0.285281 12 6 0 -1.379015 0.831671 1.039060 13 6 0 -2.976900 -0.398782 -0.489388 14 6 0 -0.780942 -2.493030 -0.912065 15 6 0 0.495679 -1.356663 0.897387 16 6 0 -3.934027 -0.757216 0.457706 17 6 0 -3.423580 -0.245644 -1.802505 18 6 0 2.664846 -0.936502 1.069394 19 6 0 -5.270647 -0.959328 0.161958 20 6 0 -4.756599 -0.439904 -2.153063 21 6 0 -3.293482 2.441126 1.410271 22 6 0 2.410086 -1.179616 2.391554 23 6 0 -5.655596 -0.793375 -1.159924 24 6 0 3.969122 -0.574430 0.483276 25 6 0 -2.982712 3.607692 -0.296079 26 6 0 5.153926 -0.668024 1.225169 27 6 0 4.027200 -0.127099 -0.842714 28 6 0 6.370073 -0.314284 0.662838 29 6 0 5.239216 0.227620 -1.415847 30 6 0 6.414216 0.135998 -0.662043 31 6 0 7.674197 0.501946 -1.251094 32 1 0 -1.523722 -1.975476 1.049583 33 1 0 -0.333122 1.138591 1.117546 34 1 0 -1.706392 0.406849 1.987941 35 1 0 -0.117201 -2.072658 -1.668210 36 1 0 -1.769028 -2.648657 -1.351135 37 1 0 -0.384580 -3.459312 -0.593079 38 1 0 -1.019289 1.235619 -1.346950 39 1 0 -2.698136 0.024361 -2.560901 40 1 0 -5.980147 -1.232968 0.932564 41 1 0 -5.100872 -0.322005 -3.173289 42 1 0 -3.660547 1.989025 2.321210 43 1 0 3.088547 -1.148534 3.231062 44 1 0 -3.105056 4.364415 -1.057457 45 1 0 5.132277 -1.031720 2.246788 46 1 0 3.108907 -0.059988 -1.414139 47 1 0 7.285546 -0.389787 1.238642 48 1 0 5.282092 0.576141 -2.441627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536148 4.239742 6.294797 0.000000 5 N 4.972934 3.358161 6.047882 2.988013 0.000000 6 N 2.561387 5.337237 8.681416 3.079813 4.867989 7 N 5.886513 4.483291 6.304542 2.865529 1.348880 8 N 7.040625 4.496590 5.884318 4.818472 2.186738 9 N 9.346854 12.837533 15.734764 9.499776 11.231175 10 C 3.803257 2.864946 5.660822 1.406593 2.463515 11 C 2.835445 3.119655 6.349562 2.386461 3.818171 12 C 3.568446 2.873866 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827548 14 C 3.954432 4.152842 6.369615 2.809250 5.007365 15 C 1.745486 4.159752 7.817683 2.984171 4.305180 16 C 5.219135 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754136 3.638399 18 C 2.535675 6.253779 9.939945 4.325979 5.685710 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143654 4.597844 21 C 5.815135 3.378825 5.778012 4.225759 1.341996 22 C 1.715946 6.003189 10.123843 5.050712 5.824230 23 C 7.474329 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633960 11.094539 5.128277 6.686217 25 C 7.007669 4.991191 6.177034 4.081133 2.086264 26 C 4.701167 8.725065 12.399302 6.498722 7.830323 27 C 4.971842 8.047465 11.021926 4.846479 6.772062 28 C 6.076209 9.999015 13.500720 7.426571 8.871993 29 C 6.289650 9.411739 12.242455 6.027497 7.950432 30 C 6.757454 10.306453 13.428882 7.223432 8.924613 31 C 8.191467 11.705096 14.694256 8.461687 10.185175 32 H 2.791067 2.394222 6.061519 3.303418 4.044068 33 H 3.269994 3.867563 7.411385 2.534282 2.078943 34 H 3.209283 2.280917 6.431644 3.349234 2.061067 35 H 4.397434 4.980274 6.914914 2.501697 5.187877 36 H 4.821214 3.973558 5.437009 3.109105 5.134316 37 H 3.894860 4.690121 7.066010 3.832070 5.915815 38 H 5.159951 4.537407 6.326988 0.973331 2.546998 39 H 6.416324 4.488972 4.495267 2.346424 3.915079 40 H 6.945643 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773547 5.430029 42 H 5.669823 2.958613 5.834440 4.872423 2.128915 43 H 2.452485 6.808999 11.083061 6.082795 6.621427 44 H 7.964795 5.990647 6.595630 4.684767 3.126946 45 H 4.427669 8.699770 12.636814 6.990883 8.063947 46 H 4.900803 7.421529 10.094472 3.914673 6.097427 47 H 6.778662 10.862123 14.497746 8.467728 9.786845 48 H 7.115446 9.888880 12.361821 6.193100 8.263605 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613452 10.939148 13.027050 0.000000 10 C 3.209968 2.970122 4.411981 10.365816 0.000000 11 C 2.487135 4.469428 5.834293 10.043272 1.555769 12 C 3.581010 2.426866 3.601456 10.440353 1.547695 13 C 4.646237 3.295226 4.151503 11.791663 1.531796 14 C 2.990739 5.401145 6.896867 10.057719 2.546041 15 C 1.295568 4.944875 6.472714 8.867891 2.533827 16 C 5.512206 4.080334 4.239034 12.903995 2.561976 17 C 5.450280 3.625335 4.532012 12.157363 2.550763 18 C 1.380407 6.091754 7.842416 6.862884 4.402047 19 C 6.838115 4.971758 4.699930 14.195381 3.854831 20 C 6.787464 4.593968 4.967207 13.508901 3.841881 21 C 6.092459 2.198801 1.321991 12.494326 3.526308 22 C 2.315316 6.488863 7.938751 7.763516 4.758426 23 C 7.360700 5.161068 5.025302 14.443274 4.321192 24 C 2.459639 6.863804 8.777027 5.388013 5.521766 25 C 6.526661 1.322102 1.355286 12.089975 4.072602 26 C 3.738955 8.063243 9.888750 4.831451 6.811534 27 C 2.839504 6.681156 8.776590 4.833390 5.579594 28 C 4.876652 8.952092 10.866429 3.508777 7.915592 29 C 4.223783 7.725828 9.861747 3.509797 6.879840 30 C 5.069494 8.800626 10.853520 2.596070 7.944418 31 C 6.473673 9.958431 12.036912 1.157859 9.274110 32 H 3.328334 4.935347 5.914342 10.939697 2.141181 33 H 3.021868 2.719779 4.205536 9.465250 2.158578 34 H 3.983161 3.302077 3.914871 11.045197 2.200462 35 H 2.745701 5.332776 7.092704 9.261801 2.808155 36 H 4.029908 5.488412 6.788944 11.017031 2.767012 37 H 3.216612 6.408051 7.849734 10.085599 3.494075 38 H 3.793324 2.056056 4.155113 9.725335 1.936520 39 H 5.212227 3.584635 4.916227 11.443648 2.722621 40 H 7.580828 5.773859 5.178968 15.045209 4.715651 41 H 7.524699 5.210713 5.614629 13.910557 4.717539 42 H 6.390491 3.226154 2.154151 13.049847 3.916043 43 H 3.357917 7.318856 8.664995 7.727045 5.768929 44 H 7.261543 2.101835 2.150317 12.339752 4.910940 45 H 4.091774 8.458361 10.125587 5.636078 7.098642 46 H 2.465305 5.913326 8.071647 5.653778 4.793327 47 H 5.842043 9.910676 11.762642 3.486958 8.898057 48 H 4.859226 7.871203 10.070663 3.488245 7.212940 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851138 4.491653 17 C 3.545278 3.662696 1.395439 3.581503 4.887164 18 C 3.670317 4.413634 5.877775 4.268771 2.216170 19 C 4.441950 4.372846 2.449436 4.864486 5.826598 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797958 2.528503 3.431327 6.004331 5.389247 22 C 3.914220 4.497977 6.158665 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938171 5.557750 7.015992 5.309529 3.584436 25 C 5.598196 3.472857 4.011138 6.515062 6.178056 26 C 6.158352 6.705448 8.313996 6.566663 4.720268 27 C 5.220258 5.804092 7.018267 5.359167 4.124491 28 C 7.352377 7.842392 9.418103 7.639650 5.970768 29 C 6.583365 7.084662 8.291880 6.625559 5.510186 30 C 7.534127 8.007007 9.407915 7.664502 6.299916 31 C 8.917967 9.344205 10.716221 8.976313 7.720202 32 H 1.095213 2.810894 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638498 34 H 2.721004 1.089966 2.898343 4.204258 3.024632 35 H 2.159029 4.166126 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690524 3.761483 3.748613 39 H 3.728869 3.918106 2.132587 3.568130 4.905857 40 H 5.161321 5.044253 3.425975 5.658811 6.477103 41 H 5.600210 5.738211 3.423518 5.337442 6.997306 42 H 4.941254 2.861602 3.750794 6.231774 5.522238 43 H 4.949314 5.355856 7.154965 5.826329 3.494613 44 H 6.457980 4.455882 4.798663 7.242044 7.036863 45 H 6.334400 6.879517 8.581727 6.861482 4.839888 46 H 4.573000 5.191790 6.164982 4.615485 3.722027 47 H 8.290737 8.752509 10.406919 8.609146 6.866848 48 H 7.054394 7.520028 8.542404 6.965612 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398098 4.190177 6.857568 4.126809 4.810238 22 C 6.645747 7.245281 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116281 25 C 4.530520 4.160755 7.376254 5.128559 4.793547 26 C 9.120736 9.105977 2.508359 10.482700 10.472965 27 C 8.091309 7.513280 2.483405 9.388927 8.886506 28 C 10.315655 10.099419 3.779041 11.669333 11.478149 29 C 9.414271 8.684326 3.762843 10.693715 10.045168 30 C 10.446904 9.911031 4.266838 11.764980 11.284588 31 C 11.800693 11.136589 5.705033 13.103474 12.499013 32 H 2.764787 3.838774 4.315549 3.982447 4.802751 33 H 4.122619 4.471435 3.646387 5.449180 5.723257 34 H 2.942622 4.212121 4.664337 4.231379 5.212357 35 H 4.562681 3.779968 4.065109 5.580952 4.942163 36 H 3.396568 2.952245 5.333823 4.171885 3.800955 37 H 4.583017 4.585400 4.292713 5.540185 5.537592 38 H 3.965334 2.860469 4.912196 5.016836 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330057 4.696267 7.080703 3.993442 5.207701 43 H 7.560501 8.280085 2.212982 8.906813 9.541345 44 H 5.404999 4.680726 8.118804 5.875287 5.197060 45 H 9.245217 9.498283 2.735606 10.610023 10.839687 46 H 7.320714 6.546655 2.670843 8.573787 7.909269 47 H 11.252719 11.133496 4.656008 12.615134 12.510773 48 H 9.752990 8.767698 4.633069 10.977095 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758937 8.821417 0.000000 24 C 7.918226 2.537394 9.766434 0.000000 25 C 2.090236 7.695710 5.221104 8.150186 0.000000 26 C 9.003320 3.025035 11.070237 1.401045 9.316695 27 C 8.078621 3.766078 9.710875 1.400617 7.961554 28 C 10.076469 4.406671 12.172456 2.421670 10.187050 29 C 9.257078 4.947786 10.945541 2.421382 8.959848 30 C 10.190560 5.204647 12.115774 2.791944 10.024413 31 C 11.451343 6.618716 13.392892 4.230154 11.141249 32 H 4.771637 4.231917 4.832356 5.696926 5.925472 33 H 3.247463 3.810822 6.103121 4.673975 3.887817 34 H 2.644020 4.430029 5.190935 5.953014 4.134143 35 H 6.319814 4.864811 5.706902 4.855061 6.508476 36 H 5.987922 5.799206 4.310922 6.371329 6.459727 37 H 6.876793 4.681368 5.933982 5.332523 7.535319 38 H 3.771932 5.618753 5.064300 5.613398 3.253627 39 H 4.686726 7.215976 3.373129 7.353767 4.248607 40 H 4.576608 8.516308 2.162656 9.981156 5.824618 41 H 5.648944 9.387090 2.140922 9.782585 5.311069 42 H 1.081176 6.848198 4.882649 8.255977 3.151150 43 H 7.545279 1.079838 9.791166 2.941996 8.480719 44 H 3.134362 8.546856 5.754872 8.764134 1.080414 45 H 9.151712 2.730047 11.315507 2.161486 9.687279 46 H 7.431248 4.028054 8.798807 2.145880 7.197899 47 H 10.952596 5.071799 13.167731 3.406368 11.125301 48 H 9.584141 5.889884 11.097358 3.406282 9.060941 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148986 8.075960 7.527902 8.390402 33 H 5.777814 4.945402 6.873894 6.188611 7.049731 34 H 6.985780 6.416525 8.216155 7.736884 8.546348 35 H 6.174902 4.652172 7.114098 5.834910 6.967779 36 H 7.647714 6.341372 8.703467 7.575793 8.671484 37 H 6.463154 5.534417 7.556048 6.774769 7.691205 38 H 6.953289 5.251505 7.813073 6.339535 7.545546 39 H 8.744633 6.943001 9.630139 8.022096 9.308764 40 H 11.152235 10.223579 12.387278 11.555192 12.571280 41 H 11.163648 9.422912 12.095392 10.502767 11.794633 42 H 9.271254 8.578454 10.424431 9.811928 10.669319 43 H 2.918953 4.303493 4.249725 5.302164 5.278861 44 H 9.937133 8.431423 10.706433 9.320322 10.423647 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374541 3.334600 0.000000 34 H 9.924507 2.566973 1.782948 0.000000 35 H 8.216353 3.061723 4.256662 4.694776 0.000000 36 H 9.955441 2.505353 4.743359 4.526529 1.777876 37 H 9.003802 2.489529 4.906077 4.832810 1.774882 38 H 8.724916 4.038434 2.560074 3.504350 3.444076 39 H 10.465609 4.291176 4.512845 4.671383 3.443197 40 H 13.936262 4.519373 6.127593 4.697638 6.468635 41 H 12.945120 5.776038 6.578453 6.220291 5.492451 42 H 11.977028 4.679778 3.639204 2.536351 6.705822 43 H 6.621329 5.168724 4.626630 5.191917 5.927368 44 H 11.452007 6.865453 4.777049 5.185850 7.122935 45 H 4.587883 6.828345 5.987990 6.993131 6.630821 46 H 4.602632 5.585721 4.437745 5.914321 3.810928 47 H 2.673017 8.952840 7.771403 9.058202 8.129115 48 H 2.673021 8.063399 6.671933 8.275786 6.063553 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797244 0.000000 39 H 3.077629 4.621779 2.399865 0.000000 40 H 4.995296 6.212452 5.991679 4.955479 0.000000 41 H 4.453621 6.224434 4.735084 2.503623 4.296627 42 H 6.210641 6.993527 4.582496 5.349874 4.205963 43 H 6.844189 5.659184 6.596718 8.270926 9.355823 44 H 7.145236 8.296224 3.771419 4.611074 6.599775 45 H 7.949059 6.662864 7.476466 9.249030 11.191678 46 H 5.522629 4.943076 4.327253 5.919791 9.460117 47 H 9.684768 8.462152 8.848588 10.690274 13.295986 48 H 7.829865 7.198137 6.429668 8.000170 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132284 0.000000 43 H 10.429067 7.498159 0.000000 44 H 5.515665 4.167306 9.335134 0.000000 45 H 11.601649 9.297538 2.271404 10.387010 0.000000 46 H 8.400222 7.998550 4.771084 7.636485 4.294261 47 H 13.148881 11.253784 4.707466 11.655004 2.462723 48 H 10.447389 10.229939 6.321831 9.306514 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468160309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2539 2079. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000443 -0.000003625 -0.000001750 2 9 0.000000140 -0.000002405 -0.000000527 3 9 -0.000000214 0.000001216 -0.000000330 4 8 -0.000000192 0.000001221 0.000000484 5 7 0.000000019 -0.000001295 0.000003004 6 7 0.000000547 -0.000000527 -0.000001408 7 7 0.000000190 0.000000695 0.000004223 8 7 0.000000563 -0.000000320 0.000005167 9 7 -0.000000150 0.000002776 0.000000061 10 6 -0.000000034 -0.000000136 0.000000202 11 6 0.000000021 -0.000000535 -0.000001684 12 6 0.000000021 -0.000001252 0.000001324 13 6 -0.000000072 0.000000331 -0.000000280 14 6 0.000000097 0.000001078 -0.000002788 15 6 0.000000080 -0.000000595 -0.000001524 16 6 0.000000147 -0.000000866 -0.000000461 17 6 -0.000000118 0.000001905 0.000000370 18 6 0.000000082 -0.000001236 -0.000001497 19 6 0.000000066 -0.000000626 -0.000000397 20 6 -0.000000188 0.000002241 0.000000121 21 6 -0.000000254 -0.000002336 0.000002842 22 6 0.000000369 -0.000002326 -0.000001641 23 6 0.000000085 0.000000977 -0.000000173 24 6 -0.000000086 -0.000000284 -0.000001117 25 6 -0.000001556 -0.000000546 0.000004251 26 6 0.000000033 -0.000001210 -0.000001225 27 6 -0.000000180 0.000001257 -0.000000277 28 6 0.000000271 -0.000000469 -0.000000758 29 6 -0.000000508 0.000002206 -0.000000313 30 6 -0.000000177 0.000001216 -0.000000341 31 6 0.000000028 0.000002156 -0.000000233 32 1 0.000000368 -0.000001429 -0.000002197 33 1 0.000000039 -0.000001413 0.000001576 34 1 0.000000205 -0.000002535 0.000000772 35 1 -0.000000019 0.000001996 -0.000002409 36 1 0.000000073 0.000001522 -0.000002864 37 1 0.000000198 0.000000669 -0.000004037 38 1 -0.000000273 0.000001578 0.000001681 39 1 -0.000000275 0.000002863 0.000000448 40 1 0.000000186 -0.000001612 -0.000000685 41 1 -0.000000342 0.000003425 0.000000283 42 1 0.000000126 -0.000003115 0.000002962 43 1 0.000000404 -0.000003649 -0.000001621 44 1 -0.000000377 0.000001019 0.000005828 45 1 0.000000370 -0.000002410 -0.000001796 46 1 -0.000000071 0.000002004 -0.000000265 47 1 0.000000216 -0.000001025 -0.000001206 48 1 -0.000000301 0.000003427 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005828 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000139 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= 0.00D+00 DEPred=-3.14D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.64804162D-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: 0.27678 0.72322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.445577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560139 2.612004 2 9 0 -3.552211 -0.911035 1.745662 3 9 0 -6.943073 -0.983045 -1.477807 4 8 0 -0.785010 0.298135 -1.230229 5 7 0 -2.192986 2.003644 0.779017 6 7 0 1.566532 -1.041452 0.239808 7 7 0 -1.985876 2.739946 -0.332038 8 7 0 -3.815947 3.469111 0.763771 9 7 0 8.688778 0.796578 -1.724860 10 6 0 -1.505401 -0.183542 -0.122290 11 6 0 -0.868995 -1.543428 0.285286 12 6 0 -1.379015 0.831674 1.039056 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780942 -2.493034 -0.912057 15 6 0 0.495679 -1.356661 0.897390 16 6 0 -3.934028 -0.757214 0.457709 17 6 0 -3.423580 -0.245654 -1.802504 18 6 0 2.664846 -0.936501 1.069395 19 6 0 -5.270648 -0.959327 0.161962 20 6 0 -4.756600 -0.439915 -2.153061 21 6 0 -3.293480 2.441133 1.410262 22 6 0 2.410087 -1.179609 2.391556 23 6 0 -5.655597 -0.793380 -1.159921 24 6 0 3.969122 -0.574429 0.483276 25 6 0 -2.982712 3.607690 -0.296094 26 6 0 5.153930 -0.668063 1.225157 27 6 0 4.027195 -0.127059 -0.842700 28 6 0 6.370078 -0.314321 0.662827 29 6 0 5.239211 0.227663 -1.415832 30 6 0 6.414216 0.136001 -0.662041 31 6 0 7.674197 0.501952 -1.251090 32 1 0 -1.523721 -1.975474 1.049589 33 1 0 -0.333122 1.138593 1.117540 34 1 0 -1.706392 0.406856 1.987939 35 1 0 -0.117201 -2.072665 -1.668204 36 1 0 -1.769028 -2.648662 -1.351127 37 1 0 -0.384581 -3.459315 -0.593068 38 1 0 -1.019291 1.235610 -1.346958 39 1 0 -2.698136 0.024347 -2.560902 40 1 0 -5.980148 -1.232963 0.932569 41 1 0 -5.100872 -0.322021 -3.173288 42 1 0 -3.660544 1.989037 2.321204 43 1 0 3.088548 -1.148521 3.231064 44 1 0 -3.105056 4.364411 -1.057474 45 1 0 5.132285 -1.031794 2.246764 46 1 0 3.108898 -0.059918 -1.414116 47 1 0 7.285555 -0.389856 1.238620 48 1 0 5.282083 0.576215 -2.441601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972937 3.358161 6.047884 2.988014 0.000000 6 N 2.561387 5.337240 8.681416 3.079813 4.867990 7 N 5.886516 4.483292 6.304542 2.865531 1.348880 8 N 7.040628 4.496592 5.884325 4.818475 2.186739 9 N 9.346853 12.837534 15.734766 9.499777 11.231171 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818173 12 C 3.568448 2.873867 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152845 6.369616 2.809248 5.007366 15 C 1.745486 4.159755 7.817684 2.984171 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216642 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253782 9.939945 4.325980 5.685710 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815138 3.378826 5.778016 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050712 5.824230 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633962 11.094540 5.128278 6.686217 25 C 7.007672 4.991190 6.177035 4.081134 2.086264 26 C 4.701166 8.725071 12.399303 6.498729 7.830341 27 C 4.971840 8.047462 11.021926 4.846472 6.772039 28 C 6.076209 9.999021 13.500722 7.426577 8.872008 29 C 6.289648 9.411736 12.242455 6.027492 7.950410 30 C 6.757452 10.306454 13.428884 7.223433 8.924610 31 C 8.191466 11.705097 14.694257 8.461688 10.185171 32 H 2.791067 2.394226 6.061520 3.303417 4.044071 33 H 3.269996 3.867564 7.411386 2.534283 2.078944 34 H 3.209286 2.280917 6.431644 3.349234 2.061067 35 H 4.397433 4.980277 6.914915 2.501696 5.187877 36 H 4.821214 3.973561 5.437009 3.109102 5.134316 37 H 3.894859 4.690125 7.066010 3.832069 5.915816 38 H 5.159954 4.537407 6.326986 0.973331 2.546999 39 H 6.416323 4.488973 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773546 5.430031 42 H 5.669825 2.958615 5.834446 4.872424 2.128915 43 H 2.452485 6.809001 11.083062 6.082795 6.621425 44 H 7.964798 5.990647 6.595631 4.684769 3.126946 45 H 4.427669 8.699780 12.636815 6.990892 8.063980 46 H 4.900802 7.421521 10.094471 3.914657 6.097385 47 H 6.778662 10.862131 14.497748 8.467737 9.786870 48 H 7.115445 9.888874 12.361821 6.193090 8.263570 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939144 13.027043 0.000000 10 C 3.209968 2.970124 4.411983 10.365817 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555769 12 C 3.581011 2.426866 3.601457 10.440350 1.547696 13 C 4.646238 3.295227 4.151508 11.791664 1.531796 14 C 2.990738 5.401145 6.896871 10.057723 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080334 4.239038 12.903996 2.561977 17 C 5.450280 3.625337 4.532019 12.157364 2.550762 18 C 1.380407 6.091756 7.842416 6.862884 4.402047 19 C 6.838116 4.971759 4.699935 14.195382 3.854831 20 C 6.787463 4.593969 4.967215 13.508903 3.841881 21 C 6.092460 2.198801 1.321991 12.494321 3.526310 22 C 2.315317 6.488864 7.938751 7.763514 4.758426 23 C 7.360701 5.161069 5.025309 14.443275 4.321192 24 C 2.459639 6.863805 8.777026 5.388013 5.521767 25 C 6.526663 1.322102 1.355286 12.089971 4.072604 26 C 3.738952 8.063264 9.888771 4.831451 6.811540 27 C 2.839508 6.681131 8.776563 4.833391 5.579588 28 C 4.876650 8.952110 10.866446 3.508777 7.915598 29 C 4.223786 7.725805 9.861721 3.509797 6.879836 30 C 5.069494 8.800624 10.853515 2.596070 7.944418 31 C 6.473673 9.958428 12.036906 1.157859 9.274110 32 H 3.328334 4.935349 5.914346 10.939698 2.141181 33 H 3.021869 2.719780 4.205536 9.465246 2.158579 34 H 3.983163 3.302077 3.914871 11.045194 2.200462 35 H 2.745699 5.332777 7.092707 9.261805 2.808155 36 H 4.029907 5.488411 6.788948 11.017035 2.767011 37 H 3.216611 6.408051 7.849737 10.085605 3.494075 38 H 3.793325 2.056058 4.155115 9.725336 1.936520 39 H 5.212225 3.584638 4.916234 11.443650 2.722620 40 H 7.580829 5.773859 5.178972 15.045211 4.715652 41 H 7.524698 5.210714 5.614637 13.910559 4.717539 42 H 6.390492 3.226154 2.154151 13.049841 3.916044 43 H 3.357917 7.318855 8.664992 7.727041 5.768928 44 H 7.261544 2.101835 2.150317 12.339747 4.910941 45 H 4.091768 8.458396 10.125625 5.636078 7.098650 46 H 2.465313 5.913278 8.071599 5.653778 4.793314 47 H 5.842040 9.910704 11.762672 3.486958 8.898065 48 H 4.859230 7.871163 10.070620 3.488245 7.212931 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413635 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557750 7.015993 5.309529 3.584436 25 C 5.598198 3.472857 4.011140 6.515063 6.178058 26 C 6.158349 6.705462 8.314000 6.566651 4.720265 27 C 5.220262 5.804074 7.018264 5.359182 4.124493 28 C 7.352375 7.842403 9.418107 7.639642 5.970766 29 C 6.583369 7.084646 8.291878 6.625573 5.510188 30 C 7.534128 8.007005 9.407916 7.664504 6.299916 31 C 8.917969 9.344203 10.716222 8.976316 7.720203 32 H 1.095212 2.810895 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898343 4.204259 3.024633 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761481 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905856 40 H 5.161322 5.044254 3.425975 5.658814 6.477104 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941256 2.861602 3.750797 6.231777 5.522240 43 H 4.949314 5.355855 7.154965 5.826329 3.494613 44 H 6.457982 4.455882 4.798665 7.242044 7.036864 45 H 6.334393 6.879542 8.581732 6.861459 4.839883 46 H 4.573008 5.191758 6.164974 4.615514 3.722031 47 H 8.290734 8.752527 10.406925 8.609131 6.866845 48 H 7.054400 7.520003 8.542399 6.965634 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190181 6.857568 4.126811 4.810242 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253364 9.116281 25 C 4.530520 4.160757 7.376256 5.128558 4.793549 26 C 9.120741 9.105979 2.508358 10.482703 10.472966 27 C 8.091306 7.513278 2.483405 9.388925 8.886505 28 C 10.315659 10.099422 3.779040 11.669336 11.478151 29 C 9.414268 8.684325 3.762842 10.693714 10.045168 30 C 10.446905 9.911032 4.266838 11.764981 11.284589 31 C 11.800694 11.136590 5.705032 13.103475 12.499015 32 H 2.764789 3.838774 4.315548 3.982449 4.802751 33 H 4.122619 4.471435 3.646388 5.449180 5.723258 34 H 2.942622 4.212121 4.664338 4.231379 5.212358 35 H 4.562684 3.779967 4.065108 5.580954 4.942163 36 H 3.396570 2.952242 5.333822 4.171887 3.800953 37 H 4.583018 4.585398 4.292713 5.540187 5.537590 38 H 3.965333 2.860467 4.912198 5.016834 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330061 4.696271 7.080703 3.993446 5.207706 43 H 7.560502 8.280084 2.212982 8.906814 9.541345 44 H 5.405000 4.680729 8.118806 5.875287 5.197062 45 H 9.245223 9.498286 2.735605 10.610027 10.839688 46 H 7.320708 6.546650 2.670843 8.573783 7.909266 47 H 11.252725 11.133500 4.656008 12.615139 12.510775 48 H 9.752986 8.767695 4.633069 10.977093 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918226 2.537393 9.766434 0.000000 25 C 2.090236 7.695711 5.221104 8.150186 0.000000 26 C 9.003338 3.025036 11.070238 1.401045 9.316718 27 C 8.078597 3.766074 9.710874 1.400616 7.961528 28 C 10.076484 4.406672 12.172459 2.421670 10.187069 29 C 9.257055 4.947783 10.945540 2.421382 8.959823 30 C 10.190556 5.204645 12.115775 2.791944 10.024410 31 C 11.451338 6.618714 13.392893 4.230154 11.141245 32 H 4.771640 4.231917 4.832357 5.696926 5.925474 33 H 3.247463 3.810823 6.103121 4.673974 3.887818 34 H 2.644020 4.430031 5.190935 5.953015 4.134144 35 H 6.319815 4.864810 5.706903 4.855060 6.508477 36 H 5.987924 5.799206 4.310922 6.371329 6.459726 37 H 6.876795 4.681369 5.933982 5.332524 7.535320 38 H 3.771933 5.618754 5.064298 5.613400 3.253629 39 H 4.686730 7.215974 3.373129 7.353766 4.248610 40 H 4.576610 8.516310 2.162656 9.981158 5.824617 41 H 5.648948 9.387089 2.140922 9.782585 5.311071 42 H 1.081176 6.848198 4.882654 8.255976 3.151150 43 H 7.545277 1.079838 9.791166 2.941994 8.480718 44 H 3.134362 8.546857 5.754873 8.764134 1.080414 45 H 9.151747 2.730051 11.315509 2.161486 9.687318 46 H 7.431205 4.028049 8.798804 2.145880 7.197850 47 H 10.952622 5.071801 13.167735 3.406368 11.125333 48 H 9.584103 5.889880 11.097357 3.406282 9.060898 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527906 8.390403 33 H 5.777831 4.945380 6.873908 6.188591 7.049728 34 H 6.985793 6.416510 8.216166 7.736870 8.546346 35 H 6.174890 4.652188 7.114089 5.834925 6.967781 36 H 7.647703 6.341386 8.703459 7.575806 8.671486 37 H 6.463137 5.534439 7.556036 6.774790 7.691209 38 H 6.953302 5.251492 7.813085 6.339523 7.545547 39 H 8.744634 6.942998 9.630142 8.022095 9.308765 40 H 11.152239 10.223577 12.387282 11.555191 12.571281 41 H 11.163648 9.422911 12.095393 10.502767 11.794634 42 H 9.271270 8.578431 10.424444 9.811907 10.669315 43 H 2.918956 4.303486 4.249725 5.302157 5.278856 44 H 9.937156 8.431396 10.706453 9.320295 10.423644 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374537 3.334601 0.000000 34 H 9.924505 2.566976 1.782948 0.000000 35 H 8.216356 3.061723 4.256662 4.694777 0.000000 36 H 9.955444 2.505353 4.743358 4.526530 1.777876 37 H 9.003806 2.489528 4.906077 4.832811 1.774883 38 H 8.724917 4.038434 2.560077 3.504351 3.444074 39 H 10.465610 4.291175 4.512846 4.671383 3.443195 40 H 13.936264 4.519376 6.127594 4.697638 6.468638 41 H 12.945121 5.776038 6.578453 6.220291 5.492450 42 H 11.977022 4.679782 3.639203 2.536350 6.705824 43 H 6.621324 5.168724 4.626629 5.191917 5.927368 44 H 11.452003 6.865456 4.777050 5.185850 7.122936 45 H 4.587883 6.828337 5.988022 6.993155 6.630798 46 H 4.602633 5.585729 4.437703 5.914294 3.810961 47 H 2.673017 8.952836 7.771425 9.058219 8.129100 48 H 2.673021 8.063405 6.671902 8.275765 6.063577 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077624 4.621775 2.399862 0.000000 40 H 4.995299 6.212455 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296627 42 H 6.210644 6.993530 4.582497 5.349878 4.205966 43 H 6.844190 5.659186 6.596719 8.270924 9.355825 44 H 7.145236 8.296225 3.771420 4.611078 6.599774 45 H 7.949038 6.662831 7.476487 9.249031 11.191683 46 H 5.522656 4.943118 4.327222 5.919786 9.460113 47 H 9.684754 8.462130 8.848606 10.690277 13.295991 48 H 7.829886 7.198170 6.429647 8.000168 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132290 0.000000 43 H 10.429066 7.498156 0.000000 44 H 5.515668 4.167306 9.335133 0.000000 45 H 11.601649 9.297570 2.271417 10.387050 0.000000 46 H 8.400221 7.998511 4.771075 7.636433 4.294261 47 H 13.148883 11.253808 4.707470 11.655038 2.462724 48 H 10.447389 10.229904 6.321822 9.306467 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465759391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2307 2044. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000490 -0.000003331 -0.000001924 2 9 0.000000249 -0.000002394 -0.000000614 3 9 -0.000000075 0.000001243 -0.000000297 4 8 -0.000000229 0.000001412 0.000000550 5 7 -0.000000119 -0.000001109 0.000002726 6 7 -0.000000035 -0.000000364 -0.000001375 7 7 -0.000000117 0.000000447 0.000003805 8 7 -0.000000099 -0.000001067 0.000004976 9 7 -0.000000303 0.000002729 0.000000129 10 6 0.000000043 0.000000022 0.000000073 11 6 0.000000170 -0.000000437 -0.000001632 12 6 0.000000031 -0.000001408 0.000001283 13 6 0.000000005 0.000000338 -0.000000019 14 6 0.000000095 0.000001034 -0.000002815 15 6 0.000000210 -0.000000861 -0.000001585 16 6 0.000000091 -0.000000911 -0.000000302 17 6 -0.000000199 0.000001916 0.000000164 18 6 0.000000188 -0.000001178 -0.000001292 19 6 0.000000083 -0.000000618 -0.000000485 20 6 -0.000000231 0.000002222 0.000000114 21 6 -0.000000115 -0.000002073 0.000003424 22 6 0.000000289 -0.000002599 -0.000001449 23 6 -0.000000093 0.000000948 -0.000000189 24 6 0.000000175 -0.000000321 -0.000000998 25 6 -0.000000400 -0.000000210 0.000004567 26 6 0.000000264 -0.000001094 -0.000001244 27 6 -0.000000099 0.000001323 -0.000000568 28 6 0.000000057 -0.000000327 -0.000001009 29 6 -0.000000103 0.000002099 -0.000000187 30 6 -0.000000108 0.000001266 -0.000000419 31 6 -0.000000161 0.000002085 -0.000000146 32 1 0.000000274 -0.000001427 -0.000002127 33 1 0.000000008 -0.000001396 0.000001535 34 1 0.000000179 -0.000002551 0.000000801 35 1 -0.000000037 0.000001991 -0.000002382 36 1 0.000000038 0.000001485 -0.000002899 37 1 0.000000191 0.000000669 -0.000004043 38 1 -0.000000239 0.000001525 0.000001728 39 1 -0.000000276 0.000002886 0.000000446 40 1 0.000000204 -0.000001612 -0.000000710 41 1 -0.000000333 0.000003440 0.000000298 42 1 0.000000101 -0.000003112 0.000002934 43 1 0.000000450 -0.000003683 -0.000001630 44 1 -0.000000464 0.000001049 0.000005770 45 1 0.000000313 -0.000002338 -0.000001715 46 1 -0.000000188 0.000001916 -0.000000316 47 1 0.000000154 -0.000000948 -0.000001171 48 1 -0.000000329 0.000003327 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005770 RMS 0.000001583 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 0.000000037 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= -1.68D-11 DEPred=-7.45D-11 R= 2.26D-01 Trust test= 2.26D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.47190406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85440 0.14560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 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-0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 -0.00000 0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 -0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12358 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.190250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560144 2.612003 2 9 0 -3.552213 -0.911035 1.745661 3 9 0 -6.943072 -0.983046 -1.477811 4 8 0 -0.785011 0.298138 -1.230227 5 7 0 -2.192988 2.003645 0.779021 6 7 0 1.566533 -1.041453 0.239807 7 7 0 -1.985878 2.739949 -0.332033 8 7 0 -3.815949 3.469111 0.763776 9 7 0 8.688779 0.796575 -1.724862 10 6 0 -1.505402 -0.183541 -0.122289 11 6 0 -0.868995 -1.543426 0.285285 12 6 0 -1.379016 0.831675 1.039058 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780941 -2.493031 -0.912058 15 6 0 0.495680 -1.356660 0.897390 16 6 0 -3.934028 -0.757214 0.457708 17 6 0 -3.423579 -0.245652 -1.802505 18 6 0 2.664847 -0.936502 1.069394 19 6 0 -5.270648 -0.959327 0.161960 20 6 0 -4.756598 -0.439915 -2.153063 21 6 0 -3.293483 2.441132 1.410265 22 6 0 2.410087 -1.179608 2.391556 23 6 0 -5.655595 -0.793381 -1.159924 24 6 0 3.969123 -0.574431 0.483276 25 6 0 -2.982717 3.607690 -0.296091 26 6 0 5.153931 -0.668057 1.225159 27 6 0 4.027197 -0.127069 -0.842704 28 6 0 6.370078 -0.314315 0.662829 29 6 0 5.239213 0.227652 -1.415836 30 6 0 6.414217 0.135999 -0.662042 31 6 0 7.674198 0.501949 -1.251092 32 1 0 -1.523721 -1.975474 1.049589 33 1 0 -0.333124 1.138595 1.117543 34 1 0 -1.706394 0.406856 1.987941 35 1 0 -0.117201 -2.072661 -1.668205 36 1 0 -1.769027 -2.648658 -1.351128 37 1 0 -0.384580 -3.459313 -0.593071 38 1 0 -1.019293 1.235614 -1.346956 39 1 0 -2.698134 0.024349 -2.560902 40 1 0 -5.980149 -1.232964 0.932566 41 1 0 -5.100869 -0.322020 -3.173290 42 1 0 -3.660546 1.989036 2.321207 43 1 0 3.088548 -1.148520 3.231064 44 1 0 -3.105061 4.364411 -1.057470 45 1 0 5.132285 -1.031780 2.246768 46 1 0 3.108901 -0.059933 -1.414121 47 1 0 7.285555 -0.389844 1.238624 48 1 0 5.282086 0.576199 -2.441607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536151 4.239743 6.294795 0.000000 5 N 4.972942 3.358161 6.047884 2.988014 0.000000 6 N 2.561387 5.337243 8.681416 3.079815 4.867995 7 N 5.886521 4.483291 6.304544 2.865532 1.348880 8 N 7.040633 4.496591 5.884328 4.818476 2.186739 9 N 9.346853 12.837537 15.734765 9.499778 11.231176 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349562 2.386460 3.818173 12 C 3.568453 2.873866 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416387 2.827550 14 C 3.954430 4.152846 6.369614 2.809248 5.007367 15 C 1.745486 4.159757 7.817684 2.984172 4.305183 16 C 5.219140 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754134 3.638401 18 C 2.535675 6.253785 9.939946 4.325981 5.685714 19 C 6.529119 2.337405 2.342309 4.862134 4.316475 20 C 7.368812 4.107621 2.351941 4.143652 4.597846 21 C 5.815143 3.378824 5.778017 4.225761 1.341996 22 C 1.715946 6.003194 10.123844 5.050712 5.824232 23 C 7.474331 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633964 11.094540 5.128280 6.686221 25 C 7.007677 4.991187 6.177032 4.081134 2.086264 26 C 4.701166 8.725073 12.399304 6.498729 7.830342 27 C 4.971841 8.047465 11.021926 4.846475 6.772048 28 C 6.076209 9.999023 13.500722 7.426577 8.872009 29 C 6.289649 9.411740 12.242455 6.027494 7.950419 30 C 6.757453 10.306457 13.428883 7.223434 8.924615 31 C 8.191466 11.705100 14.694257 8.461689 10.185176 32 H 2.791067 2.394228 6.061520 3.303417 4.044071 33 H 3.270001 3.867564 7.411386 2.534284 2.078943 34 H 3.209292 2.280917 6.431645 3.349234 2.061067 35 H 4.397432 4.980277 6.914913 2.501696 5.187877 36 H 4.821213 3.973561 5.437007 3.109103 5.134316 37 H 3.894857 4.690126 7.066008 3.832069 5.915816 38 H 5.159957 4.537407 6.326984 0.973331 2.547000 39 H 6.416324 4.488973 4.495267 2.346422 3.915082 40 H 6.945648 2.580627 2.607603 5.831930 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430032 42 H 5.669831 2.958614 5.834448 4.872425 2.128915 43 H 2.452485 6.809004 11.083063 6.082795 6.621426 44 H 7.964803 5.990644 6.595629 4.684768 3.126946 45 H 4.427669 8.699781 12.636815 6.990892 8.063977 46 H 4.900802 7.421525 10.094471 3.914662 6.097398 47 H 6.778661 10.862133 14.497748 8.467737 9.786869 48 H 7.115445 9.888878 12.361821 6.193094 8.263581 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613453 10.939148 13.027049 0.000000 10 C 3.209970 2.970124 4.411984 10.365818 0.000000 11 C 2.487135 4.469431 5.834297 10.043274 1.555770 12 C 3.581015 2.426866 3.601457 10.440354 1.547696 13 C 4.646239 3.295228 4.151510 11.791665 1.531796 14 C 2.990737 5.401146 6.896871 10.057722 2.546041 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512209 4.080335 4.239039 12.903997 2.561977 17 C 5.450280 3.625339 4.532022 12.157363 2.550762 18 C 1.380407 6.091759 7.842420 6.862884 4.402049 19 C 6.838117 4.971759 4.699936 14.195383 3.854831 20 C 6.787463 4.593971 4.967218 13.508901 3.841881 21 C 6.092464 2.198801 1.321991 12.494326 3.526310 22 C 2.315317 6.488865 7.938752 7.763515 4.758426 23 C 7.360701 5.161071 5.025312 14.443275 4.321192 24 C 2.459640 6.863809 8.777030 5.388013 5.521768 25 C 6.526667 1.322102 1.355286 12.089978 4.072603 26 C 3.738953 8.063263 9.888770 4.831451 6.811540 27 C 2.839507 6.681141 8.776573 4.833391 5.579591 28 C 4.876651 8.952110 10.866446 3.508777 7.915598 29 C 4.223786 7.725814 9.861731 3.509797 6.879838 30 C 5.069494 8.800628 10.853520 2.596070 7.944420 31 C 6.473673 9.958432 12.036911 1.157859 9.274112 32 H 3.328334 4.935350 5.914348 10.939698 2.141181 33 H 3.021874 2.719780 4.205536 9.465251 2.158579 34 H 3.983166 3.302077 3.914870 11.045198 2.200462 35 H 2.745698 5.332777 7.092708 9.261804 2.808155 36 H 4.029906 5.488412 6.788948 11.017034 2.767011 37 H 3.216609 6.408052 7.849738 10.085603 3.494075 38 H 3.793329 2.056059 4.155116 9.725339 1.936520 39 H 5.212225 3.584640 4.916237 11.443648 2.722620 40 H 7.580831 5.773859 5.178973 15.045212 4.715652 41 H 7.524697 5.210717 5.614640 13.910557 4.717539 42 H 6.390496 3.226154 2.154151 13.049846 3.916045 43 H 3.357917 7.318855 8.664993 7.727042 5.768928 44 H 7.261548 2.101835 2.150317 12.339753 4.910941 45 H 4.091769 8.458392 10.125620 5.636078 7.098650 46 H 2.465312 5.913292 8.071613 5.653778 4.793318 47 H 5.842041 9.910702 11.762670 3.486958 8.898065 48 H 4.859230 7.871176 10.070634 3.488245 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545276 3.662697 1.395439 3.581500 4.887162 18 C 3.670317 4.413638 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719824 4.818157 2.436562 4.643407 6.142646 21 C 4.797961 2.528503 3.431330 6.004333 5.389250 22 C 3.914220 4.497979 6.158665 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510607 24 C 4.938172 5.557753 7.015994 5.309529 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178059 26 C 6.158350 6.705463 8.314000 6.566653 4.720266 27 C 5.220261 5.804082 7.018266 5.359178 4.124493 28 C 7.352376 7.842404 9.418107 7.639643 5.970767 29 C 6.583368 7.084653 8.291879 6.625569 5.510188 30 C 7.534128 8.007009 9.407917 7.664503 6.299916 31 C 8.917969 9.344207 10.716222 8.976315 7.720203 32 H 1.095212 2.810896 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638500 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761481 3.748614 39 H 3.728867 3.918106 2.132587 3.568125 4.905855 40 H 5.161323 5.044254 3.425975 5.658813 6.477105 41 H 5.600209 5.738212 3.423518 5.337437 6.997305 42 H 4.941257 2.861602 3.750799 6.231778 5.522241 43 H 4.949314 5.355856 7.154965 5.826330 3.494613 44 H 6.457982 4.455882 4.798664 7.242043 7.036865 45 H 6.334395 6.879541 8.581732 6.861464 4.839884 46 H 4.573007 5.191768 6.164977 4.615507 3.722030 47 H 8.290735 8.752527 10.406925 8.609134 6.866846 48 H 7.054399 7.520012 8.542401 6.965629 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190182 6.857572 4.126812 4.810244 22 C 6.645750 7.245280 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744994 1.475048 9.253365 9.116281 25 C 4.530518 4.160755 7.376259 5.128556 4.793548 26 C 9.120742 9.105979 2.508359 10.482704 10.472966 27 C 8.091308 7.513278 2.483405 9.388926 8.886505 28 C 10.315660 10.099421 3.779041 11.669337 11.478150 29 C 9.414270 8.684325 3.762842 10.693715 10.045167 30 C 10.446907 9.911032 4.266838 11.764982 11.284588 31 C 11.800695 11.136589 5.705032 13.103476 12.499014 32 H 2.764790 3.838773 4.315548 3.982450 4.802751 33 H 4.122620 4.471436 3.646392 5.449181 5.723258 34 H 2.942623 4.212122 4.664341 4.231380 5.212358 35 H 4.562683 3.779964 4.065107 5.580953 4.942160 36 H 3.396568 2.952240 5.333822 4.171885 3.800951 37 H 4.583018 4.585396 4.292712 5.540186 5.537588 38 H 3.965332 2.860466 4.912201 5.016833 4.174285 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330062 4.696273 7.080706 3.993448 5.207708 43 H 7.560503 8.280083 2.212982 8.906815 9.541345 44 H 5.404998 4.680728 8.118809 5.875285 5.197061 45 H 9.245224 9.498285 2.735605 10.610028 10.839687 46 H 7.320710 6.546650 2.670843 8.573785 7.909266 47 H 11.252726 11.133499 4.656008 12.615140 12.510775 48 H 9.752988 8.767696 4.633069 10.977094 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758941 8.821418 0.000000 24 C 7.918230 2.537393 9.766435 0.000000 25 C 2.090236 7.695713 5.221102 8.150191 0.000000 26 C 9.003339 3.025036 11.070239 1.401045 9.316718 27 C 8.078606 3.766075 9.710874 1.400617 7.961539 28 C 10.076485 4.406672 12.172459 2.421670 10.187071 29 C 9.257064 4.947784 10.945540 2.421382 8.959833 30 C 10.190561 5.204646 12.115775 2.791944 10.024416 31 C 11.451344 6.618714 13.392893 4.230154 11.141251 32 H 4.771641 4.231917 4.832357 5.696926 5.925474 33 H 3.247463 3.810824 6.103122 4.673979 3.887819 34 H 2.644020 4.430033 5.190936 5.953018 4.134143 35 H 6.319816 4.864811 5.706901 4.855060 6.508476 36 H 5.987923 5.799206 4.310919 6.371329 6.459724 37 H 6.876796 4.681369 5.933980 5.332523 7.535319 38 H 3.771933 5.618755 5.064297 5.613403 3.253628 39 H 4.686731 7.215973 3.373129 7.353765 4.248610 40 H 4.576610 8.516312 2.162656 9.981159 5.824614 41 H 5.648950 9.387089 2.140922 9.782584 5.311070 42 H 1.081176 6.848200 4.882657 8.255980 3.151150 43 H 7.545278 1.079838 9.791167 2.941994 8.480720 44 H 3.134362 8.546858 5.754871 8.764139 1.080414 45 H 9.151744 2.730051 11.315509 2.161486 9.687315 46 H 7.431218 4.028050 8.798805 2.145881 7.197865 47 H 10.952621 5.071801 13.167735 3.406368 11.125332 48 H 9.584115 5.889881 11.097357 3.406282 9.060912 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148989 8.075957 7.527905 8.390403 33 H 5.777831 4.945389 6.873909 6.188599 7.049733 34 H 6.985794 6.416517 8.216167 7.736877 8.546350 35 H 6.174892 4.652184 7.114090 5.834921 6.967780 36 H 7.647705 6.341383 8.703460 7.575803 8.671485 37 H 6.463140 5.534433 7.556037 6.774784 7.691207 38 H 6.953303 5.251498 7.813086 6.339529 7.545550 39 H 8.744633 6.942997 9.630140 8.022094 9.308763 40 H 11.152240 10.223579 12.387283 11.555193 12.571283 41 H 11.163647 9.422910 12.095392 10.502766 11.794633 42 H 9.271271 8.578440 10.424446 9.811915 10.669320 43 H 2.918956 4.303488 4.249725 5.302158 5.278857 44 H 9.937156 8.431407 10.706454 9.320306 10.423650 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374542 3.334601 0.000000 34 H 9.924509 2.566977 1.782948 0.000000 35 H 8.216355 3.061722 4.256663 4.694777 0.000000 36 H 9.955443 2.505353 4.743358 4.526530 1.777876 37 H 9.003804 2.489528 4.906078 4.832812 1.774883 38 H 8.724920 4.038435 2.560077 3.504351 3.444074 39 H 10.465609 4.291174 4.512846 4.671384 3.443192 40 H 13.936265 4.519377 6.127594 4.697639 6.468637 41 H 12.945119 5.776037 6.578453 6.220292 5.492447 42 H 11.977027 4.679783 3.639203 2.536350 6.705824 43 H 6.621325 5.168724 4.626630 5.191918 5.927368 44 H 11.452009 6.865455 4.777050 5.185850 7.122935 45 H 4.587883 6.828339 5.988019 6.993153 6.630803 46 H 4.602633 5.585727 4.437717 5.914303 3.810953 47 H 2.673017 8.952837 7.771425 9.058219 8.129103 48 H 2.673021 8.063404 6.671912 8.275772 6.063572 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077622 4.621773 2.399862 0.000000 40 H 4.995297 6.212454 5.991677 4.955479 0.000000 41 H 4.453615 6.224429 4.735081 2.503623 4.296627 42 H 6.210644 6.993531 4.582498 5.349880 4.205968 43 H 6.844190 5.659186 6.596720 8.270923 9.355827 44 H 7.145234 8.296224 3.771419 4.611078 6.599772 45 H 7.949042 6.662837 7.476485 9.249030 11.191684 46 H 5.522649 4.943108 4.327232 5.919786 9.460115 47 H 9.684757 8.462134 8.848605 10.690275 13.295992 48 H 7.829881 7.198162 6.429654 8.000167 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132293 0.000000 43 H 10.429066 7.498158 0.000000 44 H 5.515667 4.167306 9.335134 0.000000 45 H 11.601648 9.297567 2.271415 10.387047 0.000000 46 H 8.400220 7.998523 4.771077 7.636448 4.294261 47 H 13.148881 11.253807 4.707469 11.655036 2.462723 48 H 10.447388 10.229915 6.321824 9.306482 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462339659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3359 2942. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 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 0.000000324 -0.000002673 -0.000001885 2 9 0.000000279 -0.000002431 -0.000000616 3 9 -0.000000077 0.000001248 -0.000000290 4 8 -0.000000125 0.000001419 0.000000581 5 7 0.000000021 -0.000001008 0.000002783 6 7 -0.000000164 0.000000018 -0.000001384 7 7 -0.000000669 -0.000000054 0.000003374 8 7 -0.000000592 -0.000001533 0.000004532 9 7 -0.000000318 0.000002722 0.000000140 10 6 0.000000057 0.000000008 0.000000082 11 6 0.000000204 -0.000000447 -0.000001608 12 6 0.000000079 -0.000001468 0.000001311 13 6 -0.000000016 0.000000356 0.000000001 14 6 0.000000076 0.000001031 -0.000002830 15 6 0.000000354 -0.000001452 -0.000001642 16 6 0.000000046 -0.000000875 -0.000000245 17 6 -0.000000239 0.000001909 0.000000095 18 6 0.000000137 -0.000001035 -0.000001263 19 6 0.000000039 -0.000000622 -0.000000531 20 6 -0.000000260 0.000002230 0.000000130 21 6 0.000000108 -0.000001991 0.000003670 22 6 0.000000367 -0.000003094 -0.000001466 23 6 -0.000000048 0.000000950 -0.000000181 24 6 0.000000190 -0.000000245 -0.000000987 25 6 0.000000336 0.000000524 0.000005060 26 6 0.000000304 -0.000001175 -0.000001236 27 6 -0.000000128 0.000001399 -0.000000586 28 6 0.000000051 -0.000000364 -0.000000982 29 6 -0.000000145 0.000002136 -0.000000209 30 6 -0.000000153 0.000001240 -0.000000359 31 6 -0.000000056 0.000002125 -0.000000205 32 1 0.000000246 -0.000001395 -0.000002112 33 1 0.000000027 -0.000001404 0.000001537 34 1 0.000000193 -0.000002588 0.000000807 35 1 -0.000000034 0.000001984 -0.000002391 36 1 0.000000049 0.000001479 -0.000002901 37 1 0.000000190 0.000000684 -0.000004041 38 1 -0.000000238 0.000001538 0.000001751 39 1 -0.000000290 0.000002870 0.000000453 40 1 0.000000212 -0.000001610 -0.000000699 41 1 -0.000000324 0.000003443 0.000000304 42 1 0.000000091 -0.000003106 0.000002943 43 1 0.000000473 -0.000003721 -0.000001643 44 1 -0.000000508 0.000001038 0.000005747 45 1 0.000000307 -0.000002397 -0.000001747 46 1 -0.000000200 0.000001954 -0.000000304 47 1 0.000000168 -0.000000997 -0.000001187 48 1 -0.000000341 0.000003379 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005747 RMS 0.000001589 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 0.000000075 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.82D-11 DEPred=-5.19D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.59377371D-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= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89204 -0.00000 0.00000 0.00000 0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02887 D9 0.01458 0.00000 0.00000 0.00001 0.00001 0.01459 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02101 D11 1.05513 0.00000 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0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000041 0.000004 NO Predicted change in Energy=-4.538257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560125 2.612011 2 9 0 -3.552209 -0.911032 1.745668 3 9 0 -6.943078 -0.983044 -1.477792 4 8 0 -0.785010 0.298116 -1.230235 5 7 0 -2.192979 2.003645 0.778998 6 7 0 1.566530 -1.041456 0.239810 7 7 0 -1.985866 2.739938 -0.332063 8 7 0 -3.815934 3.469119 0.763742 9 7 0 8.688772 0.796600 -1.724851 10 6 0 -1.505401 -0.183551 -0.122291 11 6 0 -0.868996 -1.543434 0.285293 12 6 0 -1.379011 0.831674 1.039046 13 6 0 -2.976902 -0.398793 -0.489384 14 6 0 -0.780943 -2.493048 -0.912044 15 6 0 0.495678 -1.356663 0.897396 16 6 0 -3.934028 -0.757215 0.457715 17 6 0 -3.423584 -0.245665 -1.802501 18 6 0 2.664844 -0.936500 1.069397 19 6 0 -5.270650 -0.959325 0.161973 20 6 0 -4.756605 -0.439923 -2.153054 21 6 0 -3.293471 2.441142 1.410239 22 6 0 2.410086 -1.179602 2.391560 23 6 0 -5.655600 -0.793382 -1.159910 24 6 0 3.969119 -0.574427 0.483278 25 6 0 -2.982697 3.607689 -0.296124 26 6 0 5.153936 -0.668125 1.225138 27 6 0 4.027183 -0.126989 -0.842676 28 6 0 6.370083 -0.314378 0.662810 29 6 0 5.239198 0.227738 -1.415805 30 6 0 6.414212 0.136014 -0.662034 31 6 0 7.674192 0.501970 -1.251082 32 1 0 -1.523722 -1.975476 1.049600 33 1 0 -0.333117 1.138591 1.117529 34 1 0 -1.706390 0.406865 1.987932 35 1 0 -0.117201 -2.072684 -1.668193 36 1 0 -1.769029 -2.648676 -1.351114 37 1 0 -0.384585 -3.459328 -0.593049 38 1 0 -1.019288 1.235591 -1.346971 39 1 0 -2.698140 0.024329 -2.560902 40 1 0 -5.980148 -1.232956 0.932583 41 1 0 -5.100880 -0.322032 -3.173280 42 1 0 -3.660537 1.989054 2.321184 43 1 0 3.088548 -1.148503 3.231067 44 1 0 -3.105038 4.364405 -1.057509 45 1 0 5.132297 -1.031915 2.246724 46 1 0 3.108880 -0.059801 -1.414076 47 1 0 7.285567 -0.389963 1.238586 48 1 0 5.282063 0.576344 -2.441557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536146 4.239744 6.294797 0.000000 5 N 4.972932 3.358169 6.047881 2.988013 0.000000 6 N 2.561388 5.337237 8.681417 3.079809 4.867984 7 N 5.886511 4.483300 6.304542 2.865531 1.348881 8 N 7.040623 4.496604 5.884323 4.818475 2.186739 9 N 9.346850 12.837528 15.734768 9.499773 11.231150 10 C 3.803254 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119657 6.349565 2.386459 3.818173 12 C 3.568443 2.873870 6.370755 2.405652 1.450408 13 C 4.986778 2.364070 4.129026 2.416388 2.827550 14 C 3.954432 4.152845 6.369623 2.809245 5.007366 15 C 1.745486 4.159753 7.817686 2.984170 4.305179 16 C 5.219134 1.352134 3.584909 3.725482 3.279760 17 C 6.216642 3.612307 3.610541 2.754135 3.638396 18 C 2.535674 6.253778 9.939945 4.325977 5.685704 19 C 6.529114 2.337405 2.342309 4.862136 4.316476 20 C 7.368811 4.107621 2.351941 4.143654 4.597840 21 C 5.815133 3.378835 5.778011 4.225759 1.341996 22 C 1.715946 6.003188 10.123844 5.050711 5.824227 23 C 7.474328 3.588939 1.339634 4.991890 4.855149 24 C 3.982022 7.633958 11.094540 5.128275 6.686206 25 C 7.007667 4.991202 6.177037 4.081135 2.086264 26 C 4.701167 8.725074 12.399305 6.498735 7.830361 27 C 4.971838 8.047449 11.021925 4.846454 6.771989 28 C 6.076209 9.999023 13.500725 7.426582 8.872021 29 C 6.289646 9.411724 12.242455 6.027476 7.950362 30 C 6.757450 10.306448 13.428885 7.223429 8.924592 31 C 8.191464 11.705091 14.694259 8.461683 10.185151 32 H 2.791067 2.394224 6.061522 3.303417 4.044074 33 H 3.269989 3.867566 7.411384 2.534285 2.078944 34 H 3.209283 2.280919 6.431640 3.349234 2.061067 35 H 4.397433 4.980277 6.914924 2.501693 5.187876 36 H 4.821215 3.973562 5.437018 3.109097 5.134316 37 H 3.894863 4.690123 7.066017 3.832066 5.915816 38 H 5.159949 4.537410 6.326986 0.973331 2.546998 39 H 6.416323 4.488973 4.495267 2.346423 3.915075 40 H 6.945641 2.580626 2.607604 5.831932 4.984158 41 H 8.321793 5.190506 2.589462 4.773546 5.430024 42 H 5.669822 2.958624 5.834438 4.872423 2.128915 43 H 2.452487 6.808998 11.083062 6.082793 6.621420 44 H 7.964793 5.990659 6.595636 4.684771 3.126947 45 H 4.427670 8.699788 12.636815 6.990905 8.064026 46 H 4.900798 7.421501 10.094469 3.914623 6.097301 47 H 6.778663 10.862138 14.497752 8.467747 9.786900 48 H 7.115441 9.888857 12.361821 6.193067 8.263499 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939119 13.027015 0.000000 10 C 3.209965 2.970125 4.411985 10.365812 0.000000 11 C 2.487135 4.469431 5.834298 10.043276 1.555769 12 C 3.581006 2.426867 3.601457 10.440336 1.547696 13 C 4.646236 3.295229 4.151510 11.791662 1.531797 14 C 2.990738 5.401144 6.896872 10.057731 2.546040 15 C 1.295568 4.944874 6.472714 8.867892 2.533825 16 C 5.512206 4.080339 4.239044 12.903993 2.561977 17 C 5.450281 3.625334 4.532015 12.157365 2.550763 18 C 1.380407 6.091748 7.842409 6.862884 4.402044 19 C 6.838116 4.971762 4.699940 14.195381 3.854832 20 C 6.787465 4.593966 4.967209 13.508905 3.841881 21 C 6.092454 2.198801 1.321991 12.494297 3.526310 22 C 2.315318 6.488861 7.938748 7.763511 4.758424 23 C 7.360701 5.161069 5.025308 14.443276 4.321192 24 C 2.459640 6.863793 8.777013 5.388012 5.521763 25 C 6.526656 1.322102 1.355286 12.089941 4.072606 26 C 3.738948 8.063284 9.888794 4.831451 6.811545 27 C 2.839514 6.681075 8.776505 4.833391 5.579573 28 C 4.876648 8.952123 10.866461 3.508777 7.915602 29 C 4.223791 7.725750 9.861662 3.509797 6.879822 30 C 5.069495 8.800603 10.853492 2.596070 7.944414 31 C 6.473674 9.958405 12.036880 1.157859 9.274105 32 H 3.328334 4.935352 5.914352 10.939699 2.141181 33 H 3.021863 2.719781 4.205536 9.465230 2.158579 34 H 3.983161 3.302078 3.914871 11.045183 2.200461 35 H 2.745698 5.332775 7.092708 9.261813 2.808155 36 H 4.029907 5.488410 6.788950 11.017042 2.767010 37 H 3.216614 6.408051 7.849739 10.085619 3.494074 38 H 3.793319 2.056058 4.155115 9.725325 1.936520 39 H 5.212226 3.584632 4.916227 11.443652 2.722621 40 H 7.580828 5.773864 5.178980 15.045208 4.715652 41 H 7.524700 5.210709 5.614628 13.910564 4.717539 42 H 6.390488 3.226154 2.154151 13.049820 3.916044 43 H 3.357918 7.318849 8.664986 7.727034 5.768926 44 H 7.261537 2.101835 2.150317 12.339714 4.910945 45 H 4.091759 8.458444 10.125679 5.636079 7.098661 46 H 2.465326 5.913182 8.071505 5.653778 4.793288 47 H 5.842036 9.910737 11.762708 3.486958 8.898074 48 H 4.859238 7.871080 10.070533 3.488244 7.212912 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064413 1.393397 3.851142 4.491654 17 C 3.545280 3.662694 1.395439 3.581507 4.887165 18 C 3.670316 4.413630 5.877774 4.268770 2.216168 19 C 4.441953 4.372846 2.449437 4.864492 5.826600 20 C 4.719828 4.818154 2.436562 4.643416 6.142649 21 C 4.797961 2.528503 3.431328 6.004334 5.389247 22 C 3.914220 4.497976 6.158664 4.777196 2.434920 23 C 5.055964 5.075966 2.789396 5.168422 6.510608 24 C 4.938172 5.557742 7.015991 5.309531 3.584436 25 C 5.598200 3.472858 4.011144 6.515064 6.178056 26 C 6.158344 6.705478 8.314004 6.566634 4.720262 27 C 5.220269 5.804037 7.018255 5.359209 4.124497 28 C 7.352372 7.842414 9.418111 7.639630 5.970764 29 C 6.583375 7.084612 8.291870 6.625598 5.510191 30 C 7.534129 8.006993 9.407914 7.664511 6.299916 31 C 8.917970 9.344190 10.716219 8.976324 7.720203 32 H 1.095212 2.810898 2.639343 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638495 34 H 2.721006 1.089966 2.898341 4.204260 3.024633 35 H 2.159029 4.166126 3.517015 1.090422 2.733231 36 H 2.170125 4.240025 2.695090 1.092390 3.442962 37 H 2.162588 4.697373 4.012198 1.092042 2.723506 38 H 3.226431 2.446554 2.690524 3.761478 3.748611 39 H 3.728871 3.918103 2.132587 3.568132 4.905858 40 H 5.161323 5.044254 3.425975 5.658817 6.477104 41 H 5.600213 5.738208 3.423518 5.337448 6.997308 42 H 4.941258 2.861602 3.750795 6.231778 5.522239 43 H 4.949314 5.355851 7.154964 5.826330 3.494614 44 H 6.457985 4.455883 4.798671 7.242047 7.036863 45 H 6.334381 6.879578 8.581739 6.861423 4.839874 46 H 4.573021 5.191695 6.164958 4.615566 3.722039 47 H 8.290728 8.752550 10.406932 8.609109 6.866842 48 H 7.054410 7.519953 8.542387 6.965674 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767127 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398103 4.190175 6.857562 4.126812 4.810234 22 C 6.645747 7.245281 1.368252 8.000830 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744994 1.475048 9.253362 9.116282 25 C 4.530529 4.160756 7.376247 5.128566 4.793548 26 C 9.120744 9.105983 2.508358 10.482705 10.472970 27 C 8.091297 7.513274 2.483405 9.388919 8.886504 28 C 10.315662 10.099426 3.779040 11.669338 11.478155 29 C 9.414260 8.684322 3.762842 10.693709 10.045168 30 C 10.446902 9.911033 4.266837 11.764979 11.284591 31 C 11.800691 11.136591 5.705032 13.103474 12.499017 32 H 2.764789 3.838776 4.315547 3.982450 4.802754 33 H 4.122620 4.471435 3.646381 5.449180 5.723257 34 H 2.942620 4.212118 4.664335 4.231376 5.212353 35 H 4.562687 3.779975 4.065106 5.580959 4.942173 36 H 3.396573 2.952247 5.333821 4.171892 3.800961 37 H 4.583019 4.585403 4.292715 5.540190 5.537597 38 H 3.965334 2.860466 4.912193 5.016836 4.174285 39 H 3.354144 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330061 4.696264 7.080698 3.993444 5.207697 43 H 7.560500 8.280084 2.212981 8.906813 9.541345 44 H 5.405009 4.680730 8.118797 5.875297 5.197063 45 H 9.245229 9.498290 2.735604 10.610031 10.839690 46 H 7.320692 6.546641 2.670844 8.573773 7.909262 47 H 11.252731 11.133506 4.656008 12.615144 12.510781 48 H 9.752973 8.767690 4.633069 10.977085 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758935 8.821417 0.000000 24 C 7.918215 2.537392 9.766434 0.000000 25 C 2.090236 7.695707 5.221107 8.150173 0.000000 26 C 9.003360 3.025039 11.070241 1.401045 9.316739 27 C 8.078546 3.766069 9.710871 1.400617 7.961467 28 C 10.076498 4.406673 12.172461 2.421670 10.187083 29 C 9.257004 4.947778 10.945538 2.421381 8.959761 30 C 10.190537 5.204642 12.115776 2.791943 10.024386 31 C 11.451316 6.618711 13.392894 4.230154 11.141217 32 H 4.771644 4.231917 4.832359 5.696926 5.925480 33 H 3.247463 3.810818 6.103120 4.673964 3.887819 34 H 2.644019 4.430031 5.190931 5.953010 4.134144 35 H 6.319815 4.864809 5.706911 4.855061 6.508477 36 H 5.987924 5.799206 4.310929 6.371330 6.459728 37 H 6.876796 4.681370 5.933987 5.332530 7.535322 38 H 3.771932 5.618752 5.064298 5.613393 3.253629 39 H 4.686722 7.215976 3.373129 7.353767 4.248606 40 H 4.576613 8.516308 2.162656 9.981155 5.824626 41 H 5.648938 9.387091 2.140922 9.782587 5.311066 42 H 1.081176 6.848197 4.882647 8.255967 3.151150 43 H 7.545272 1.079838 9.791165 2.941991 8.480711 44 H 3.134362 8.546852 5.754878 8.764119 1.080414 45 H 9.151798 2.730059 11.315511 2.161485 9.687370 46 H 7.431121 4.028043 8.798798 2.145881 7.197750 47 H 10.952656 5.071804 13.167739 3.406368 11.125368 48 H 9.584028 5.889874 11.097353 3.406282 9.060806 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806695 6.148996 8.075953 7.527912 8.390404 33 H 5.777851 4.945333 6.873920 6.188549 7.049713 34 H 6.985810 6.416479 8.216177 7.736842 8.546336 35 H 6.174872 4.652217 7.114076 5.834951 6.967787 36 H 7.647686 6.341411 8.703447 7.575830 8.671491 37 H 6.463113 5.534482 7.556020 6.774830 7.691221 38 H 6.953314 5.251458 7.813093 6.339492 7.545537 39 H 8.744639 6.942995 9.630147 8.022093 9.308767 40 H 11.152240 10.223570 12.387283 11.555185 12.571279 41 H 11.163652 9.422913 12.095397 10.502770 11.794638 42 H 9.271293 8.578385 10.424459 9.811861 10.669298 43 H 2.918962 4.303476 4.249727 5.302146 5.278850 44 H 9.937177 8.431331 10.706466 9.320229 10.423618 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374521 3.334601 0.000000 34 H 9.924494 2.566979 1.782948 0.000000 35 H 8.216364 3.061723 4.256660 4.694777 0.000000 36 H 9.955451 2.505354 4.743356 4.526530 1.777876 37 H 9.003820 2.489527 4.906076 4.832813 1.774882 38 H 8.724906 4.038435 2.560078 3.504351 3.444072 39 H 10.465613 4.291177 4.512845 4.671380 3.443203 40 H 13.936261 4.519376 6.127593 4.697635 6.468642 41 H 12.945126 5.776041 6.578451 6.220286 5.492461 42 H 11.977003 4.679787 3.639203 2.536350 6.705824 43 H 6.621318 5.168725 4.626622 5.191916 5.927367 44 H 11.451972 6.865461 4.777050 5.185851 7.122937 45 H 4.587884 6.828324 5.988066 6.993190 6.630762 46 H 4.602633 5.585741 4.437624 5.914242 3.811020 47 H 2.673017 8.952829 7.771453 9.058242 8.129077 48 H 2.673021 8.063415 6.671841 8.275722 6.063620 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797240 0.000000 39 H 3.077628 4.621780 2.399860 0.000000 40 H 4.995303 6.212457 5.991679 4.955479 0.000000 41 H 4.453627 6.224440 4.735080 2.503623 4.296628 42 H 6.210645 6.993532 4.582495 5.349870 4.205967 43 H 6.844191 5.659189 6.596715 8.270925 9.355822 44 H 7.145238 8.296227 3.771421 4.611075 6.599786 45 H 7.949003 6.662779 7.476512 9.249036 11.191686 46 H 5.522702 4.943194 4.327160 5.919778 9.460102 47 H 9.684733 8.462099 8.848624 10.690284 13.295995 48 H 7.829924 7.198230 6.429600 8.000163 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132279 0.000000 43 H 10.429067 7.498153 0.000000 44 H 5.515666 4.167306 9.335124 0.000000 45 H 11.601650 9.297620 2.271439 10.387103 0.000000 46 H 8.400221 7.998436 4.771062 7.636328 4.294261 47 H 13.148888 11.253841 4.707476 11.655073 2.462725 48 H 10.447392 10.229836 6.321808 9.306367 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469869651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3619 784. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000609 -0.000004014 -0.000001876 2 9 0.000000340 -0.000002350 -0.000000507 3 9 -0.000000064 0.000001239 -0.000000285 4 8 -0.000000349 0.000001588 0.000000616 5 7 -0.000000331 -0.000001418 0.000002663 6 7 0.000000438 -0.000000606 -0.000001086 7 7 0.000000422 0.000000585 0.000004095 8 7 0.000000284 -0.000001225 0.000005095 9 7 -0.000000322 0.000002738 0.000000138 10 6 -0.000000194 0.000000108 -0.000000161 11 6 0.000000136 -0.000000369 -0.000001792 12 6 -0.000000122 -0.000001254 0.000001108 13 6 -0.000000071 0.000000292 0.000000045 14 6 0.000000070 0.000000993 -0.000002815 15 6 -0.000000104 -0.000000371 -0.000001469 16 6 0.000000296 -0.000000889 -0.000000719 17 6 -0.000000066 0.000001878 0.000000450 18 6 0.000000506 -0.000001286 -0.000001202 19 6 0.000000204 -0.000000600 -0.000000325 20 6 -0.000000065 0.000002211 0.000000063 21 6 -0.000000164 -0.000001596 0.000003262 22 6 0.000000252 -0.000002010 -0.000001920 23 6 -0.000000310 0.000000948 -0.000000287 24 6 0.000000041 -0.000000502 -0.000001050 25 6 -0.000000970 -0.000000479 0.000004565 26 6 -0.000000062 -0.000000995 -0.000001476 27 6 0.000000030 0.000001254 -0.000000346 28 6 0.000000022 -0.000000359 -0.000000984 29 6 -0.000000278 0.000002041 -0.000000118 30 6 -0.000000124 0.000001344 -0.000000556 31 6 -0.000000097 0.000002060 -0.000000159 32 1 0.000000233 -0.000001471 -0.000002043 33 1 0.000000065 -0.000001365 0.000001506 34 1 0.000000134 -0.000002531 0.000000847 35 1 -0.000000049 0.000002006 -0.000002341 36 1 0.000000013 0.000001463 -0.000002922 37 1 0.000000198 0.000000621 -0.000004039 38 1 -0.000000222 0.000001487 0.000001722 39 1 -0.000000336 0.000002893 0.000000445 40 1 0.000000150 -0.000001615 -0.000000736 41 1 -0.000000370 0.000003435 0.000000281 42 1 0.000000113 -0.000003157 0.000002943 43 1 0.000000422 -0.000003689 -0.000001608 44 1 -0.000000430 0.000000995 0.000005766 45 1 0.000000339 -0.000002338 -0.000001563 46 1 -0.000000127 0.000001917 -0.000000294 47 1 0.000000185 -0.000000941 -0.000001149 48 1 -0.000000275 0.000003334 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005766 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000114 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= -1.36D-11 DEPred=-4.54D-11 R= 3.01D-01 Trust test= 3.01D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.04575263D-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= 2.52095632D-03 Quartic linear search produced a step of -0.38746. Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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Maximum Force 0.000001 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=-3.745878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560134 2.612009 2 9 0 -3.552210 -0.911030 1.745666 3 9 0 -6.943076 -0.983049 -1.477798 4 8 0 -0.785011 0.298124 -1.230233 5 7 0 -2.192981 2.003646 0.779004 6 7 0 1.566531 -1.041458 0.239810 7 7 0 -1.985869 2.739942 -0.332055 8 7 0 -3.815937 3.469119 0.763751 9 7 0 8.688774 0.796593 -1.724854 10 6 0 -1.505401 -0.183547 -0.122291 11 6 0 -0.868996 -1.543431 0.285291 12 6 0 -1.379013 0.831676 1.039049 13 6 0 -2.976902 -0.398790 -0.489385 14 6 0 -0.780943 -2.493043 -0.912047 15 6 0 0.495679 -1.356662 0.897394 16 6 0 -3.934028 -0.757215 0.457713 17 6 0 -3.423583 -0.245663 -1.802503 18 6 0 2.664845 -0.936501 1.069397 19 6 0 -5.270649 -0.959326 0.161969 20 6 0 -4.756602 -0.439924 -2.153057 21 6 0 -3.293474 2.441142 1.410246 22 6 0 2.410086 -1.179599 2.391560 23 6 0 -5.655599 -0.793384 -1.159914 24 6 0 3.969121 -0.574429 0.483278 25 6 0 -2.982704 3.607688 -0.296117 26 6 0 5.153936 -0.668113 1.225142 27 6 0 4.027186 -0.127006 -0.842681 28 6 0 6.370083 -0.314367 0.662813 29 6 0 5.239202 0.227720 -1.415811 30 6 0 6.414213 0.136009 -0.662036 31 6 0 7.674194 0.501964 -1.251085 32 1 0 -1.523722 -1.975474 1.049597 33 1 0 -0.333120 1.138593 1.117533 34 1 0 -1.706392 0.406864 1.987934 35 1 0 -0.117201 -2.072678 -1.668195 36 1 0 -1.769029 -2.648670 -1.351118 37 1 0 -0.384585 -3.459324 -0.593054 38 1 0 -1.019290 1.235599 -1.346966 39 1 0 -2.698138 0.024333 -2.560902 40 1 0 -5.980148 -1.232958 0.932578 41 1 0 -5.100876 -0.322033 -3.173284 42 1 0 -3.660538 1.989053 2.321191 43 1 0 3.088547 -1.148499 3.231067 44 1 0 -3.105045 4.364405 -1.057501 45 1 0 5.132295 -1.031890 2.246732 46 1 0 3.108884 -0.059827 -1.414084 47 1 0 7.285565 -0.389941 1.238593 48 1 0 5.282068 0.576314 -2.441567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972939 3.358166 6.047884 2.988013 0.000000 6 N 2.561388 5.337240 8.681417 3.079815 4.867990 7 N 5.886517 4.483297 6.304545 2.865530 1.348880 8 N 7.040630 4.496600 5.884330 4.818474 2.186739 9 N 9.346851 12.837530 15.734767 9.499775 11.231157 10 C 3.803258 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818174 12 C 3.568450 2.873868 6.370756 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827551 14 C 3.954431 4.152845 6.369618 2.809247 5.007367 15 C 1.745487 4.159754 7.817685 2.984172 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279760 17 C 6.216643 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253780 9.939945 4.325980 5.685708 19 C 6.529116 2.337405 2.342309 4.862135 4.316477 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815141 3.378833 5.778017 4.225760 1.341996 22 C 1.715946 6.003189 10.123843 5.050712 5.824226 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633959 11.094540 5.128278 6.686212 25 C 7.007674 4.991195 6.177036 4.081132 2.086264 26 C 4.701166 8.725075 12.399305 6.498736 7.830360 27 C 4.971838 8.047452 11.021925 4.846460 6.772003 28 C 6.076208 9.999023 13.500724 7.426583 8.872021 29 C 6.289646 9.411727 12.242454 6.027481 7.950376 30 C 6.757451 10.306450 13.428884 7.223431 8.924599 31 C 8.191465 11.705093 14.694258 8.461686 10.185159 32 H 2.791067 2.394226 6.061520 3.303417 4.044073 33 H 3.269997 3.867564 7.411385 2.534285 2.078943 34 H 3.209290 2.280917 6.431641 3.349234 2.061067 35 H 4.397432 4.980277 6.914919 2.501696 5.187877 36 H 4.821214 3.973562 5.437012 3.109099 5.134316 37 H 3.894860 4.690124 7.066011 3.832068 5.915816 38 H 5.159955 4.537409 6.326986 0.973331 2.546998 39 H 6.416324 4.488972 4.495267 2.346422 3.915078 40 H 6.945644 2.580627 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773545 5.430029 42 H 5.669829 2.958622 5.834446 4.872424 2.128915 43 H 2.452486 6.808998 11.083061 6.082793 6.621418 44 H 7.964799 5.990653 6.595634 4.684767 3.126946 45 H 4.427670 8.699788 12.636815 6.990904 8.064018 46 H 4.900799 7.421505 10.094469 3.914633 6.097322 47 H 6.778662 10.862137 14.497751 8.467747 9.786896 48 H 7.115442 9.888861 12.361820 6.193074 8.263517 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613454 10.939126 13.027023 0.000000 10 C 3.209969 2.970125 4.411985 10.365814 0.000000 11 C 2.487135 4.469431 5.834299 10.043275 1.555770 12 C 3.581012 2.426866 3.601457 10.440341 1.547696 13 C 4.646238 3.295230 4.151512 11.791663 1.531796 14 C 2.990737 5.401145 6.896873 10.057728 2.546041 15 C 1.295568 4.944875 6.472716 8.867892 2.533827 16 C 5.512207 4.080339 4.239045 12.903993 2.561977 17 C 5.450281 3.625338 4.532020 12.157364 2.550762 18 C 1.380407 6.091752 7.842413 6.862883 4.402047 19 C 6.838117 4.971763 4.699942 14.195381 3.854831 20 C 6.787465 4.593971 4.967216 13.508904 3.841881 21 C 6.092460 2.198801 1.321991 12.494305 3.526311 22 C 2.315317 6.488859 7.938746 7.763512 4.758424 23 C 7.360702 5.161072 5.025314 14.443276 4.321192 24 C 2.459640 6.863798 8.777019 5.388012 5.521765 25 C 6.526662 1.322102 1.355286 12.089952 4.072604 26 C 3.738948 8.063282 9.888791 4.831451 6.811545 27 C 2.839513 6.681090 8.776521 4.833390 5.579577 28 C 4.876648 8.952122 10.866459 3.508777 7.915602 29 C 4.223790 7.725764 9.861678 3.509797 6.879826 30 C 5.069495 8.800610 10.853500 2.596070 7.944415 31 C 6.473674 9.958412 12.036888 1.157859 9.274107 32 H 3.328334 4.935351 5.914351 10.939699 2.141182 33 H 3.021869 2.719780 4.205535 9.465236 2.158579 34 H 3.983165 3.302077 3.914870 11.045187 2.200462 35 H 2.745697 5.332777 7.092709 9.261810 2.808155 36 H 4.029906 5.488411 6.788950 11.017040 2.767010 37 H 3.216612 6.408052 7.849740 10.085615 3.494075 38 H 3.793326 2.056057 4.155114 9.725329 1.936520 39 H 5.212227 3.584637 4.916233 11.443650 2.722620 40 H 7.580829 5.773864 5.178981 15.045209 4.715652 41 H 7.524700 5.210715 5.614637 13.910562 4.717539 42 H 6.390493 3.226154 2.154151 13.049826 3.916045 43 H 3.357917 7.318846 8.664983 7.727036 5.768926 44 H 7.261543 2.101835 2.150317 12.339725 4.910942 45 H 4.091760 8.458435 10.125669 5.636079 7.098660 46 H 2.465323 5.913206 8.071528 5.653778 4.793294 47 H 5.842036 9.910731 11.762702 3.486958 8.898073 48 H 4.859236 7.871101 10.070554 3.488244 7.212917 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545278 3.662695 1.395439 3.581504 4.887164 18 C 3.670316 4.413634 5.877775 4.268771 2.216169 19 C 4.441952 4.372846 2.449436 4.864489 5.826599 20 C 4.719826 4.818155 2.436562 4.643411 6.142648 21 C 4.797962 2.528503 3.431331 6.004335 5.389249 22 C 3.914220 4.497975 6.158664 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168418 6.510608 24 C 4.938172 5.557747 7.015992 5.309531 3.584436 25 C 5.598198 3.472857 4.011141 6.515062 6.178057 26 C 6.158345 6.705477 8.314003 6.566638 4.720262 27 C 5.220267 5.804048 7.018257 5.359203 4.124496 28 C 7.352373 7.842414 9.418110 7.639632 5.970765 29 C 6.583373 7.084622 8.291871 6.625592 5.510190 30 C 7.534128 8.006998 9.407915 7.664509 6.299916 31 C 8.917970 9.344195 10.716220 8.976321 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721007 1.089966 2.898341 4.204261 3.024635 35 H 2.159029 4.166127 3.517013 1.090422 2.733231 36 H 2.170126 4.240025 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446554 2.690524 3.761480 3.748614 39 H 3.728869 3.918104 2.132587 3.568128 4.905857 40 H 5.161322 5.044253 3.425975 5.658815 6.477104 41 H 5.600211 5.738210 3.423518 5.337442 6.997307 42 H 4.941259 2.861602 3.750799 6.231780 5.522241 43 H 4.949315 5.355850 7.154963 5.826332 3.494614 44 H 6.457983 4.455882 4.798667 7.242044 7.036863 45 H 6.334385 6.879573 8.581738 6.861432 4.839877 46 H 4.573017 5.191711 6.164962 4.615553 3.722037 47 H 8.290730 8.752547 10.406931 8.609114 6.866843 48 H 7.054407 7.519966 8.542389 6.965664 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190180 6.857566 4.126815 4.810241 22 C 6.645747 7.245280 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116282 25 C 4.530524 4.160755 7.376252 5.128563 4.793548 26 C 9.120744 9.105982 2.508358 10.482705 10.472968 27 C 8.091299 7.513274 2.483404 9.388920 8.886504 28 C 10.315661 10.099425 3.779040 11.669338 11.478154 29 C 9.414262 8.684322 3.762842 10.693710 10.045167 30 C 10.446903 9.911032 4.266837 11.764980 11.284590 31 C 11.800692 11.136590 5.705032 13.103474 12.499016 32 H 2.764789 3.838774 4.315548 3.982449 4.802752 33 H 4.122619 4.471435 3.646385 5.449180 5.723257 34 H 2.942620 4.212119 4.664339 4.231377 5.212355 35 H 4.562685 3.779971 4.065106 5.580957 4.942168 36 H 3.396571 2.952243 5.333822 4.171889 3.800955 37 H 4.583018 4.585399 4.292715 5.540187 5.537592 38 H 3.965333 2.860467 4.912197 5.016835 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330065 4.696270 7.080701 3.993449 5.207704 43 H 7.560499 8.280082 2.212981 8.906812 9.541344 44 H 5.405005 4.680729 8.118801 5.875293 5.197063 45 H 9.245229 9.498290 2.735604 10.610031 10.839690 46 H 7.320695 6.546642 2.670843 8.573775 7.909262 47 H 11.252730 11.133505 4.656008 12.615143 12.510779 48 H 9.752976 8.767690 4.633069 10.977086 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758941 8.821417 0.000000 24 C 7.918220 2.537392 9.766434 0.000000 25 C 2.090236 7.695707 5.221106 8.150179 0.000000 26 C 9.003358 3.025039 11.070240 1.401045 9.316738 27 C 8.078560 3.766070 9.710871 1.400616 7.961484 28 C 10.076498 4.406673 12.172461 2.421670 10.187084 29 C 9.257018 4.947779 10.945538 2.421381 8.959778 30 C 10.190543 5.204643 12.115775 2.791943 10.024395 31 C 11.451324 6.618711 13.392894 4.230154 11.141227 32 H 4.771644 4.231918 4.832358 5.696926 5.925477 33 H 3.247462 3.810818 6.103121 4.673970 3.887819 34 H 2.644019 4.430030 5.190932 5.953014 4.134143 35 H 6.319817 4.864810 5.706907 4.855060 6.508476 36 H 5.987925 5.799207 4.310924 6.371330 6.459725 37 H 6.876797 4.681373 5.933982 5.332529 7.535320 38 H 3.771931 5.618752 5.064298 5.613398 3.253626 39 H 4.686727 7.215974 3.373129 7.353767 4.248607 40 H 4.576614 8.516308 2.162656 9.981156 5.824622 41 H 5.648946 9.387090 2.140922 9.782586 5.311069 42 H 1.081176 6.848195 4.882655 8.255971 3.151150 43 H 7.545270 1.079838 9.791165 2.941991 8.480709 44 H 3.134362 8.546851 5.754877 8.764126 1.080414 45 H 9.151789 2.730058 11.315511 2.161485 9.687362 46 H 7.431142 4.028043 8.798799 2.145881 7.197775 47 H 10.952651 5.071804 13.167738 3.406368 11.125364 48 H 9.584047 5.889875 11.097353 3.406282 9.060829 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777849 4.945346 6.873920 6.188561 7.049719 34 H 6.985809 6.416488 8.216177 7.736850 8.546341 35 H 6.174875 4.652210 7.114078 5.834944 6.967785 36 H 7.647690 6.341405 8.703449 7.575824 8.671489 37 H 6.463119 5.534472 7.556023 6.774820 7.691218 38 H 6.953314 5.251468 7.813094 6.339501 7.545542 39 H 8.744637 6.942995 9.630145 8.022092 9.308766 40 H 11.152241 10.223572 12.387283 11.555186 12.571279 41 H 11.163650 9.422912 12.095396 10.502768 11.794636 42 H 9.271290 8.578397 10.424458 9.811873 10.669304 43 H 2.918962 4.303477 4.249727 5.302148 5.278852 44 H 9.937176 8.431349 10.706467 9.320247 10.423627 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374527 3.334601 0.000000 34 H 9.924499 2.566979 1.782948 0.000000 35 H 8.216361 3.061722 4.256661 4.694778 0.000000 36 H 9.955449 2.505354 4.743357 4.526530 1.777876 37 H 9.003816 2.489527 4.906077 4.832813 1.774882 38 H 8.724911 4.038435 2.560077 3.504351 3.444075 39 H 10.465611 4.291175 4.512845 4.671381 3.443199 40 H 13.936262 4.519376 6.127593 4.697636 6.468640 41 H 12.945124 5.776038 6.578453 6.220288 5.492455 42 H 11.977009 4.679788 3.639202 2.536350 6.705826 43 H 6.621319 5.168726 4.626621 5.191914 5.927369 44 H 11.451983 6.865458 4.777050 5.185850 7.122935 45 H 4.587884 6.828327 5.988059 6.993185 6.630770 46 H 4.602633 5.585738 4.437644 5.914255 3.811006 47 H 2.673017 8.952831 7.771450 9.058240 8.129082 48 H 2.673021 8.063412 6.671857 8.275733 6.063610 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077624 4.621776 2.399862 0.000000 40 H 4.995301 6.212454 5.991678 4.955479 0.000000 41 H 4.453620 6.224434 4.735082 2.503623 4.296627 42 H 6.210647 6.993533 4.582496 5.349876 4.205971 43 H 6.844193 5.659192 6.596714 8.270923 9.355822 44 H 7.145234 8.296225 3.771418 4.611075 6.599781 45 H 7.949011 6.662791 7.476509 9.249035 11.191686 46 H 5.522690 4.943176 4.327176 5.919779 9.460104 47 H 9.684737 8.462106 8.848623 10.690282 13.295995 48 H 7.829915 7.198216 6.429613 8.000163 11.895202 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429065 7.498150 0.000000 44 H 5.515667 4.167306 9.335123 0.000000 45 H 11.601649 9.297611 2.271436 10.387095 0.000000 46 H 8.400220 7.998454 4.771064 7.636354 4.294261 47 H 13.148886 11.253836 4.707476 11.655069 2.462725 48 H 10.447390 10.229853 6.321811 9.306392 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466202529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000325 -0.000002831 -0.000001846 2 9 0.000000264 -0.000002416 -0.000000600 3 9 -0.000000126 0.000001244 -0.000000295 4 8 -0.000000112 0.000001379 0.000000564 5 7 -0.000000026 -0.000001127 0.000002896 6 7 0.000000129 0.000000049 -0.000001307 7 7 -0.000000485 -0.000000044 0.000003465 8 7 -0.000000369 -0.000001498 0.000004468 9 7 -0.000000227 0.000002751 0.000000104 10 6 -0.000000027 0.000000015 0.000000088 11 6 0.000000161 -0.000000441 -0.000001707 12 6 0.000000082 -0.000001397 0.000001312 13 6 -0.000000034 0.000000342 -0.000000069 14 6 0.000000067 0.000001034 -0.000002816 15 6 0.000000200 -0.000001330 -0.000001545 16 6 0.000000099 -0.000000872 -0.000000340 17 6 -0.000000151 0.000001876 0.000000229 18 6 0.000000140 -0.000001025 -0.000001313 19 6 0.000000086 -0.000000624 -0.000000442 20 6 -0.000000247 0.000002230 0.000000104 21 6 0.000000103 -0.000001914 0.000003529 22 6 0.000000422 -0.000003013 -0.000001659 23 6 -0.000000026 0.000000956 -0.000000229 24 6 0.000000046 -0.000000301 -0.000001048 25 6 -0.000000088 0.000000548 0.000005130 26 6 0.000000192 -0.000001073 -0.000001269 27 6 -0.000000055 0.000001271 -0.000000506 28 6 0.000000125 -0.000000323 -0.000001110 29 6 -0.000000094 0.000002111 -0.000000138 30 6 -0.000000010 0.000001297 -0.000000459 31 6 -0.000000390 0.000002023 -0.000000048 32 1 0.000000246 -0.000001395 -0.000002091 33 1 0.000000047 -0.000001406 0.000001537 34 1 0.000000200 -0.000002574 0.000000807 35 1 -0.000000031 0.000001999 -0.000002399 36 1 0.000000045 0.000001478 -0.000002902 37 1 0.000000197 0.000000672 -0.000004036 38 1 -0.000000261 0.000001533 0.000001746 39 1 -0.000000312 0.000002883 0.000000443 40 1 0.000000188 -0.000001611 -0.000000711 41 1 -0.000000332 0.000003444 0.000000302 42 1 0.000000098 -0.000003131 0.000002942 43 1 0.000000451 -0.000003753 -0.000001613 44 1 -0.000000468 0.000001008 0.000005745 45 1 0.000000326 -0.000002384 -0.000001692 46 1 -0.000000165 0.000001968 -0.000000298 47 1 0.000000141 -0.000000998 -0.000001173 48 1 -0.000000345 0.000003369 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005745 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000053 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= 9.55D-12 DEPred=-3.75D-11 R=-2.55D-01 Trust test=-2.55D-01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.26972365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 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0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.175903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560128 2.612012 2 9 0 -3.552208 -0.911026 1.745670 3 9 0 -6.943079 -0.983047 -1.477788 4 8 0 -0.785011 0.298115 -1.230237 5 7 0 -2.192978 2.003647 0.778995 6 7 0 1.566530 -1.041455 0.239811 7 7 0 -1.985865 2.739939 -0.332067 8 7 0 -3.815935 3.469118 0.763734 9 7 0 8.688772 0.796603 -1.724848 10 6 0 -1.505401 -0.183551 -0.122292 11 6 0 -0.868996 -1.543433 0.285294 12 6 0 -1.379010 0.831677 1.039044 13 6 0 -2.976902 -0.398793 -0.489384 14 6 0 -0.780943 -2.493048 -0.912042 15 6 0 0.495678 -1.356662 0.897396 16 6 0 -3.934027 -0.757213 0.457717 17 6 0 -3.423585 -0.245669 -1.802501 18 6 0 2.664845 -0.936501 1.069398 19 6 0 -5.270649 -0.959323 0.161976 20 6 0 -4.756606 -0.439927 -2.153053 21 6 0 -3.293471 2.441144 1.410234 22 6 0 2.410087 -1.179602 2.391560 23 6 0 -5.655601 -0.793384 -1.159907 24 6 0 3.969120 -0.574427 0.483279 25 6 0 -2.982698 3.607687 -0.296131 26 6 0 5.153938 -0.668139 1.225134 27 6 0 4.027181 -0.126976 -0.842671 28 6 0 6.370085 -0.314391 0.662807 29 6 0 5.239197 0.227753 -1.415799 30 6 0 6.414212 0.136015 -0.662033 31 6 0 7.674192 0.501972 -1.251080 32 1 0 -1.523722 -1.975474 1.049601 33 1 0 -0.333116 1.138593 1.117526 34 1 0 -1.706389 0.406868 1.987931 35 1 0 -0.117201 -2.072685 -1.668191 36 1 0 -1.769030 -2.648676 -1.351112 37 1 0 -0.384586 -3.459328 -0.593047 38 1 0 -1.019288 1.235591 -1.346973 39 1 0 -2.698142 0.024324 -2.560902 40 1 0 -5.980148 -1.232953 0.932587 41 1 0 -5.100881 -0.322039 -3.173279 42 1 0 -3.660538 1.989057 2.321179 43 1 0 3.088549 -1.148504 3.231067 44 1 0 -3.105039 4.364402 -1.057517 45 1 0 5.132300 -1.031941 2.246716 46 1 0 3.108877 -0.059777 -1.414067 47 1 0 7.285570 -0.389986 1.238579 48 1 0 5.282060 0.576369 -2.441547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536150 4.239743 6.294796 0.000000 5 N 4.972937 3.358167 6.047881 2.988013 0.000000 6 N 2.561388 5.337237 8.681417 3.079811 4.867984 7 N 5.886516 4.483298 6.304543 2.865530 1.348881 8 N 7.040629 4.496600 5.884320 4.818473 2.186739 9 N 9.346850 12.837526 15.734769 9.499773 11.231147 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119657 6.349565 2.386459 3.818173 12 C 3.568448 2.873868 6.370755 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152846 6.369622 2.809245 5.007366 15 C 1.745486 4.159752 7.817685 2.984171 4.305179 16 C 5.219134 1.352134 3.584909 3.725481 3.279759 17 C 6.216643 3.612307 3.610541 2.754135 3.638397 18 C 2.535674 6.253777 9.939945 4.325980 5.685705 19 C 6.529114 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597842 21 C 5.815139 3.378832 5.778009 4.225758 1.341996 22 C 1.715946 6.003188 10.123843 5.050714 5.824229 23 C 7.474328 3.588939 1.339634 4.991890 4.855150 24 C 3.982022 7.633957 11.094541 5.128277 6.686207 25 C 7.007672 4.991199 6.177035 4.081133 2.086264 26 C 4.701166 8.725075 12.399306 6.498739 7.830368 27 C 4.971837 8.047446 11.021926 4.846453 6.771981 28 C 6.076208 9.999023 13.500725 7.426586 8.872026 29 C 6.289645 9.411721 12.242455 6.027476 7.950355 30 C 6.757450 10.306447 13.428886 7.223430 8.924591 31 C 8.191463 11.705089 14.694260 8.461684 10.185149 32 H 2.791067 2.394225 6.061521 3.303417 4.044074 33 H 3.269995 3.867564 7.411384 2.534285 2.078943 34 H 3.209287 2.280917 6.431640 3.349234 2.061067 35 H 4.397432 4.980278 6.914924 2.501693 5.187876 36 H 4.821214 3.973564 5.437017 3.109097 5.134315 37 H 3.894860 4.690124 7.066015 3.832066 5.915816 38 H 5.159953 4.537410 6.326987 0.973331 2.546997 39 H 6.416324 4.488973 4.495267 2.346423 3.915076 40 H 6.945641 2.580626 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773545 5.430026 42 H 5.669827 2.958619 5.834435 4.872422 2.128915 43 H 2.452487 6.808998 11.083061 6.082796 6.621423 44 H 7.964798 5.990656 6.595634 4.684768 3.126947 45 H 4.427670 8.699790 12.636815 6.990910 8.064037 46 H 4.900798 7.421496 10.094469 3.914619 6.097286 47 H 6.778662 10.862139 14.497753 8.467752 9.786908 48 H 7.115441 9.888853 12.361821 6.193064 8.263486 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939116 13.027013 0.000000 10 C 3.209966 2.970125 4.411983 10.365811 0.000000 11 C 2.487135 4.469430 5.834297 10.043275 1.555769 12 C 3.581006 2.426867 3.601457 10.440334 1.547696 13 C 4.646237 3.295230 4.151507 11.791662 1.531797 14 C 2.990739 5.401144 6.896870 10.057732 2.546040 15 C 1.295568 4.944874 6.472714 8.867892 2.533826 16 C 5.512205 4.080339 4.239041 12.903991 2.561977 17 C 5.450281 3.625337 4.532013 12.157366 2.550763 18 C 1.380407 6.091749 7.842411 6.862883 4.402046 19 C 6.838116 4.971763 4.699936 14.195380 3.854831 20 C 6.787465 4.593968 4.967207 13.508906 3.841881 21 C 6.092454 2.198801 1.321991 12.494295 3.526308 22 C 2.315318 6.488863 7.938751 7.763510 4.758426 23 C 7.360701 5.161071 5.025305 14.443277 4.321192 24 C 2.459640 6.863793 8.777014 5.388012 5.521764 25 C 6.526656 1.322102 1.355286 12.089940 4.072605 26 C 3.738947 8.063291 9.888802 4.831451 6.811548 27 C 2.839515 6.681066 8.776497 4.833390 5.579571 28 C 4.876647 8.952128 10.866468 3.508777 7.915603 29 C 4.223792 7.725741 9.861654 3.509797 6.879820 30 C 5.069495 8.800601 10.853492 2.596070 7.944414 31 C 6.473674 9.958402 12.036878 1.157859 9.274105 32 H 3.328334 4.935352 5.914350 10.939699 2.141181 33 H 3.021862 2.719780 4.205537 9.465227 2.158579 34 H 3.983160 3.302077 3.914871 11.045180 2.200462 35 H 2.745699 5.332775 7.092706 9.261813 2.808155 36 H 4.029907 5.488410 6.788947 11.017043 2.767009 37 H 3.216615 6.408051 7.849737 10.085620 3.494074 38 H 3.793320 2.056057 4.155113 9.725324 1.936520 39 H 5.212227 3.584635 4.916225 11.443653 2.722621 40 H 7.580828 5.773864 5.178976 15.045207 4.715652 41 H 7.524700 5.210712 5.614626 13.910565 4.717539 42 H 6.390488 3.226154 2.154151 13.049817 3.916043 43 H 3.357917 7.318851 8.664990 7.727032 5.768928 44 H 7.261537 2.101835 2.150317 12.339712 4.910943 45 H 4.091757 8.458456 10.125694 5.636079 7.098665 46 H 2.465328 5.913166 8.071489 5.653778 4.793283 47 H 5.842035 9.910745 11.762720 3.486957 8.898076 48 H 4.859239 7.871066 10.070518 3.488244 7.212908 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491653 17 C 3.545279 3.662695 1.395439 3.581506 4.887164 18 C 3.670316 4.413631 5.877774 4.268770 2.216168 19 C 4.441952 4.372846 2.449437 4.864492 5.826599 20 C 4.719827 4.818154 2.436562 4.643415 6.142648 21 C 4.797960 2.528503 3.431327 6.004332 5.389247 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055963 5.075966 2.789396 5.168421 6.510608 24 C 4.938171 5.557742 7.015991 5.309532 3.584436 25 C 5.598199 3.472858 4.011142 6.515062 6.178056 26 C 6.158342 6.705482 8.314005 6.566630 4.720261 27 C 5.220270 5.804031 7.018253 5.359214 4.124497 28 C 7.352371 7.842417 9.418112 7.639627 5.970763 29 C 6.583376 7.084606 8.291868 6.625603 5.510192 30 C 7.534129 8.006992 9.407914 7.664511 6.299916 31 C 8.917970 9.344188 10.716219 8.976324 7.720202 32 H 1.095212 2.810898 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638495 34 H 2.721007 1.089966 2.898341 4.204261 3.024633 35 H 2.159029 4.166126 3.517015 1.090422 2.733231 36 H 2.170125 4.240025 2.695089 1.092390 3.442962 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446553 2.690524 3.761478 3.748612 39 H 3.728870 3.918104 2.132587 3.568130 4.905858 40 H 5.161323 5.044253 3.425975 5.658818 6.477103 41 H 5.600212 5.738209 3.423518 5.337446 6.997308 42 H 4.941257 2.861602 3.750793 6.231777 5.522239 43 H 4.949315 5.355853 7.154964 5.826330 3.494614 44 H 6.457983 4.455883 4.798669 7.242044 7.036862 45 H 6.334379 6.879586 8.581741 6.861417 4.839873 46 H 4.573023 5.191683 6.164955 4.615576 3.722040 47 H 8.290727 8.752556 10.406934 8.609105 6.866841 48 H 7.054411 7.519944 8.542385 6.965681 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190173 6.857564 4.126809 4.810233 22 C 6.645746 7.245282 1.368252 8.000830 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744995 1.475048 9.253362 9.116283 25 C 4.530526 4.160755 7.376249 5.128564 4.793547 26 C 9.120744 9.105985 2.508358 10.482706 10.472970 27 C 8.091295 7.513274 2.483404 9.388917 8.886504 28 C 10.315662 10.099427 3.779040 11.669338 11.478156 29 C 9.414258 8.684322 3.762842 10.693708 10.045168 30 C 10.446901 9.911034 4.266837 11.764979 11.284592 31 C 11.800690 11.136591 5.705031 13.103473 12.499018 32 H 2.764789 3.838774 4.315547 3.982449 4.802752 33 H 4.122619 4.471435 3.646382 5.449180 5.723257 34 H 2.942620 4.212118 4.664335 4.231376 5.212354 35 H 4.562687 3.779974 4.065106 5.580960 4.942172 36 H 3.396573 2.952245 5.333821 4.171892 3.800959 37 H 4.583019 4.585401 4.292715 5.540189 5.537595 38 H 3.965334 2.860468 4.912195 5.016836 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330058 4.696263 7.080699 3.993440 5.207694 43 H 7.560500 8.280085 2.212981 8.906812 9.541346 44 H 5.405007 4.680729 8.118799 5.875294 5.197062 45 H 9.245230 9.498292 2.735603 10.610032 10.839691 46 H 7.320689 6.546640 2.670844 8.573771 7.909262 47 H 11.252732 11.133508 4.656008 12.615144 12.510782 48 H 9.752971 8.767689 4.633069 10.977083 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758934 8.821417 0.000000 24 C 7.918216 2.537392 9.766434 0.000000 25 C 2.090236 7.695710 5.221106 8.150174 0.000000 26 C 9.003368 3.025039 11.070241 1.401045 9.316748 27 C 8.078538 3.766068 9.710871 1.400616 7.961459 28 C 10.076504 4.406673 12.172462 2.421670 10.187090 29 C 9.256997 4.947777 10.945538 2.421381 8.959753 30 C 10.190536 5.204642 12.115776 2.791943 10.024386 31 C 11.451315 6.618710 13.392894 4.230153 11.141216 32 H 4.771643 4.231917 4.832358 5.696926 5.925478 33 H 3.247463 3.810821 6.103120 4.673964 3.887819 34 H 2.644020 4.430031 5.190931 5.953009 4.134144 35 H 6.319814 4.864809 5.706911 4.855061 6.508476 36 H 5.987923 5.799206 4.310928 6.371331 6.459726 37 H 6.876795 4.681370 5.933986 5.332530 7.535320 38 H 3.771930 5.618754 5.064299 5.613395 3.253627 39 H 4.686721 7.215977 3.373129 7.353769 4.248606 40 H 4.576610 8.516307 2.162656 9.981155 5.824624 41 H 5.648937 9.387091 2.140922 9.782588 5.311066 42 H 1.081176 6.848200 4.882644 8.255967 3.151150 43 H 7.545276 1.079838 9.791165 2.941990 8.480715 44 H 3.134362 8.546855 5.754877 8.764120 1.080414 45 H 9.151811 2.730060 11.315511 2.161485 9.687384 46 H 7.431106 4.028041 8.798798 2.145881 7.197733 47 H 10.952666 5.071804 13.167740 3.406368 11.125379 48 H 9.584015 5.889872 11.097353 3.406282 9.060790 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455627 2.455917 1.438211 32 H 6.806694 6.148997 8.075952 7.527913 8.390403 33 H 5.777857 4.945324 6.873924 6.188541 7.049711 34 H 6.985813 6.416473 8.216179 7.736835 8.546334 35 H 6.174868 4.652223 7.114073 5.834956 6.967788 36 H 7.647683 6.341415 8.703444 7.575834 8.671492 37 H 6.463108 5.534489 7.556016 6.774837 7.691222 38 H 6.953319 5.251454 7.813097 6.339488 7.545537 39 H 8.744640 6.942995 9.630148 8.022093 9.308768 40 H 11.152240 10.223569 12.387283 11.555183 12.571278 41 H 11.163653 9.422914 12.095399 10.502771 11.794640 42 H 9.271299 8.578378 10.424464 9.811854 10.669297 43 H 2.918963 4.303474 4.249727 5.302144 5.278849 44 H 9.937186 8.431323 10.706474 9.320220 10.423617 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374519 3.334602 0.000000 34 H 9.924491 2.566980 1.782948 0.000000 35 H 8.216364 3.061723 4.256659 4.694777 0.000000 36 H 9.955451 2.505354 4.743356 4.526531 1.777876 37 H 9.003821 2.489527 4.906076 4.832813 1.774883 38 H 8.724906 4.038435 2.560077 3.504350 3.444072 39 H 10.465614 4.291176 4.512845 4.671381 3.443202 40 H 13.936260 4.519376 6.127593 4.697635 6.468643 41 H 12.945127 5.776039 6.578452 6.220287 5.492460 42 H 11.977001 4.679786 3.639204 2.536350 6.705823 43 H 6.621316 5.168725 4.626625 5.191917 5.927367 44 H 11.451971 6.865460 4.777050 5.185851 7.122934 45 H 4.587884 6.828321 5.988077 6.993197 6.630755 46 H 4.602632 5.585743 4.437609 5.914231 3.811031 47 H 2.673017 8.952827 7.771460 9.058247 8.129072 48 H 2.673021 8.063417 6.671829 8.275713 6.063628 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797240 0.000000 39 H 3.077624 4.621778 2.399862 0.000000 40 H 4.995305 6.212457 5.991679 4.955479 0.000000 41 H 4.453624 6.224438 4.735082 2.503623 4.296628 42 H 6.210643 6.993531 4.582494 5.349869 4.205963 43 H 6.844191 5.659189 6.596717 8.270926 9.355822 44 H 7.145235 8.296225 3.771419 4.611074 6.599784 45 H 7.948997 6.662769 7.476519 9.249038 11.191686 46 H 5.522710 4.943208 4.327150 5.919778 9.460100 47 H 9.684728 8.462092 8.848630 10.690286 13.295995 48 H 7.829932 7.198241 6.429592 8.000163 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132277 0.000000 43 H 10.429068 7.498157 0.000000 44 H 5.515665 4.167306 9.335128 0.000000 45 H 11.601651 9.297632 2.271443 10.387118 0.000000 46 H 8.400222 7.998422 4.771059 7.636310 4.294261 47 H 13.148889 11.253850 4.707477 11.655086 2.462726 48 H 10.447393 10.229824 6.321806 9.306350 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470540277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000588 -0.000003729 -0.000001905 2 9 0.000000302 -0.000002391 -0.000000576 3 9 -0.000000019 0.000001241 -0.000000283 4 8 -0.000000238 0.000001537 0.000000594 5 7 -0.000000302 -0.000001214 0.000002562 6 7 0.000000158 -0.000000489 -0.000001210 7 7 0.000000192 0.000000577 0.000003902 8 7 0.000000075 -0.000001095 0.000005071 9 7 -0.000000337 0.000002715 0.000000144 10 6 -0.000000035 0.000000091 -0.000000078 11 6 0.000000133 -0.000000378 -0.000001695 12 6 0.000000016 -0.000001350 0.000001209 13 6 0.000000004 0.000000350 0.000000073 14 6 0.000000100 0.000000984 -0.000002817 15 6 0.000000088 -0.000000598 -0.000001565 16 6 0.000000107 -0.000000907 -0.000000456 17 6 -0.000000175 0.000001916 0.000000218 18 6 0.000000296 -0.000001240 -0.000001276 19 6 0.000000158 -0.000000608 -0.000000418 20 6 -0.000000173 0.000002199 0.000000104 21 6 -0.000000187 -0.000001851 0.000003462 22 6 0.000000269 -0.000002280 -0.000001651 23 6 -0.000000239 0.000000937 -0.000000244 24 6 0.000000156 -0.000000424 -0.000000988 25 6 -0.000000628 -0.000000479 0.000004577 26 6 0.000000081 -0.000000998 -0.000001353 27 6 -0.000000068 0.000001225 -0.000000467 28 6 -0.000000025 -0.000000388 -0.000000769 29 6 -0.000000350 0.000002041 -0.000000266 30 6 -0.000000189 0.000001273 -0.000000441 31 6 0.000000170 0.000002172 -0.000000292 32 1 0.000000242 -0.000001436 -0.000002072 33 1 0.000000029 -0.000001399 0.000001517 34 1 0.000000156 -0.000002549 0.000000816 35 1 -0.000000045 0.000002002 -0.000002355 36 1 0.000000023 0.000001465 -0.000002914 37 1 0.000000194 0.000000646 -0.000004041 38 1 -0.000000257 0.000001498 0.000001726 39 1 -0.000000293 0.000002899 0.000000444 40 1 0.000000181 -0.000001612 -0.000000738 41 1 -0.000000348 0.000003434 0.000000293 42 1 0.000000099 -0.000003137 0.000002943 43 1 0.000000415 -0.000003685 -0.000001611 44 1 -0.000000437 0.000001019 0.000005768 45 1 0.000000335 -0.000002269 -0.000001660 46 1 -0.000000141 0.000001887 -0.000000310 47 1 0.000000194 -0.000000907 -0.000001156 48 1 -0.000000276 0.000003304 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000108 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= 1.05D-11 DEPred=-1.18D-11 R=-8.89D-01 Trust test=-8.89D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.43578984D-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: 0.16148 0.83852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 -0.00000 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3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.558286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560133 2.612009 2 9 0 -3.552208 -0.911028 1.745668 3 9 0 -6.943077 -0.983047 -1.477792 4 8 0 -0.785011 0.298121 -1.230235 5 7 0 -2.192980 2.003646 0.779001 6 7 0 1.566531 -1.041455 0.239810 7 7 0 -1.985868 2.739941 -0.332059 8 7 0 -3.815938 3.469116 0.763744 9 7 0 8.688773 0.796597 -1.724851 10 6 0 -1.505401 -0.183548 -0.122292 11 6 0 -0.868996 -1.543432 0.285291 12 6 0 -1.379011 0.831676 1.039047 13 6 0 -2.976902 -0.398791 -0.489384 14 6 0 -0.780943 -2.493044 -0.912047 15 6 0 0.495678 -1.356662 0.897395 16 6 0 -3.934027 -0.757213 0.457715 17 6 0 -3.423584 -0.245665 -1.802502 18 6 0 2.664845 -0.936501 1.069397 19 6 0 -5.270649 -0.959324 0.161973 20 6 0 -4.756604 -0.439925 -2.153055 21 6 0 -3.293473 2.441141 1.410241 22 6 0 2.410087 -1.179604 2.391559 23 6 0 -5.655600 -0.793383 -1.159910 24 6 0 3.969120 -0.574428 0.483278 25 6 0 -2.982702 3.607688 -0.296122 26 6 0 5.153936 -0.668119 1.225141 27 6 0 4.027185 -0.126998 -0.842678 28 6 0 6.370083 -0.314372 0.662813 29 6 0 5.239201 0.227729 -1.415808 30 6 0 6.414213 0.136012 -0.662035 31 6 0 7.674193 0.501967 -1.251082 32 1 0 -1.523722 -1.975474 1.049597 33 1 0 -0.333118 1.138594 1.117529 34 1 0 -1.706389 0.406865 1.987933 35 1 0 -0.117201 -2.072680 -1.668195 36 1 0 -1.769029 -2.648672 -1.351116 37 1 0 -0.384585 -3.459324 -0.593053 38 1 0 -1.019289 1.235597 -1.346969 39 1 0 -2.698141 0.024330 -2.560902 40 1 0 -5.980147 -1.232955 0.932583 41 1 0 -5.100879 -0.322034 -3.173281 42 1 0 -3.660539 1.989052 2.321186 43 1 0 3.088549 -1.148508 3.231066 44 1 0 -3.105044 4.364404 -1.057507 45 1 0 5.132296 -1.031902 2.246729 46 1 0 3.108883 -0.059815 -1.414080 47 1 0 7.285566 -0.389951 1.238590 48 1 0 5.282066 0.576329 -2.441561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972939 3.358165 6.047882 2.988013 0.000000 6 N 2.561388 5.337237 8.681417 3.079813 4.867986 7 N 5.886517 4.483296 6.304544 2.865530 1.348881 8 N 7.040630 4.496598 5.884322 4.818473 2.186739 9 N 9.346851 12.837528 15.734768 9.499775 11.231153 10 C 3.803258 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119657 6.349564 2.386460 3.818173 12 C 3.568450 2.873868 6.370756 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152846 6.369620 2.809246 5.007366 15 C 1.745486 4.159753 7.817685 2.984172 4.305180 16 C 5.219135 1.352134 3.584909 3.725481 3.279759 17 C 6.216643 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253778 9.939945 4.325981 5.685707 19 C 6.529115 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597843 21 C 5.815140 3.378830 5.778011 4.225759 1.341996 22 C 1.715946 6.003188 10.123843 5.050714 5.824230 23 C 7.474328 3.588939 1.339634 4.991890 4.855151 24 C 3.982022 7.633957 11.094540 5.128278 6.686210 25 C 7.007674 4.991196 6.177035 4.081133 2.086264 26 C 4.701166 8.725073 12.399305 6.498737 7.830361 27 C 4.971838 8.047449 11.021926 4.846458 6.771997 28 C 6.076208 9.999022 13.500724 7.426584 8.872021 29 C 6.289646 9.411725 12.242456 6.027480 7.950369 30 C 6.757450 10.306448 13.428885 7.223431 8.924596 31 C 8.191464 11.705091 14.694259 8.461686 10.185155 32 H 2.791067 2.394225 6.061520 3.303417 4.044073 33 H 3.269998 3.867564 7.411385 2.534285 2.078943 34 H 3.209289 2.280917 6.431641 3.349234 2.061067 35 H 4.397432 4.980278 6.914922 2.501694 5.187876 36 H 4.821214 3.973563 5.437015 3.109098 5.134316 37 H 3.894859 4.690124 7.066013 3.832067 5.915816 38 H 5.159954 4.537409 6.326987 0.973331 2.546998 39 H 6.416324 4.488973 4.495267 2.346423 3.915077 40 H 6.945642 2.580627 2.607604 5.831931 4.984156 41 H 8.321793 5.190506 2.589462 4.773545 5.430027 42 H 5.669828 2.958618 5.834438 4.872423 2.128915 43 H 2.452486 6.808998 11.083061 6.082796 6.621423 44 H 7.964800 5.990653 6.595633 4.684767 3.126947 45 H 4.427670 8.699787 12.636815 6.990906 8.064022 46 H 4.900799 7.421502 10.094470 3.914630 6.097312 47 H 6.778662 10.862136 14.497751 8.467748 9.786898 48 H 7.115442 9.888858 12.361822 6.193072 8.263508 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613453 10.939123 13.027021 0.000000 10 C 3.209967 2.970124 4.411983 10.365813 0.000000 11 C 2.487135 4.469430 5.834297 10.043275 1.555769 12 C 3.581008 2.426866 3.601457 10.440338 1.547696 13 C 4.646237 3.295229 4.151508 11.791663 1.531796 14 C 2.990739 5.401144 6.896870 10.057730 2.546041 15 C 1.295568 4.944875 6.472714 8.867892 2.533826 16 C 5.512206 4.080338 4.239040 12.903992 2.561977 17 C 5.450281 3.625337 4.532014 12.157366 2.550762 18 C 1.380407 6.091751 7.842412 6.862883 4.402047 19 C 6.838116 4.971762 4.699936 14.195381 3.854831 20 C 6.787465 4.593969 4.967209 13.508906 3.841881 21 C 6.092456 2.198801 1.321991 12.494301 3.526309 22 C 2.315317 6.488863 7.938751 7.763512 4.758426 23 C 7.360701 5.161071 5.025306 14.443277 4.321192 24 C 2.459640 6.863796 8.777018 5.388012 5.521765 25 C 6.526658 1.322102 1.355286 12.089948 4.072604 26 C 3.738948 8.063284 9.888794 4.831451 6.811546 27 C 2.839513 6.681083 8.776514 4.833390 5.579576 28 C 4.876648 8.952123 10.866462 3.508777 7.915602 29 C 4.223790 7.725758 9.861672 3.509797 6.879824 30 C 5.069495 8.800607 10.853498 2.596070 7.944415 31 C 6.473674 9.958409 12.036885 1.157859 9.274106 32 H 3.328334 4.935351 5.914349 10.939699 2.141181 33 H 3.021865 2.719780 4.205536 9.465231 2.158579 34 H 3.983161 3.302077 3.914871 11.045183 2.200462 35 H 2.745699 5.332775 7.092706 9.261811 2.808155 36 H 4.029908 5.488410 6.788947 11.017041 2.767010 37 H 3.216614 6.408051 7.849737 10.085617 3.494074 38 H 3.793323 2.056056 4.155113 9.725327 1.936520 39 H 5.212227 3.584636 4.916227 11.443653 2.722620 40 H 7.580828 5.773863 5.178975 15.045208 4.715652 41 H 7.524700 5.210713 5.614629 13.910564 4.717539 42 H 6.390489 3.226154 2.154151 13.049823 3.916043 43 H 3.357917 7.318852 8.664991 7.727035 5.768928 44 H 7.261539 2.101835 2.150317 12.339721 4.910942 45 H 4.091760 8.458440 10.125675 5.636079 7.098661 46 H 2.465324 5.913195 8.071518 5.653778 4.793291 47 H 5.842036 9.910734 11.762707 3.486958 8.898073 48 H 4.859237 7.871091 10.070545 3.488244 7.212914 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851142 4.491653 17 C 3.545278 3.662695 1.395439 3.581504 4.887164 18 C 3.670316 4.413632 5.877775 4.268770 2.216169 19 C 4.441952 4.372846 2.449436 4.864491 5.826599 20 C 4.719826 4.818155 2.436562 4.643413 6.142648 21 C 4.797960 2.528503 3.431328 6.004333 5.389248 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055962 5.075967 2.789396 5.168419 6.510608 24 C 4.938171 5.557744 7.015992 5.309531 3.584436 25 C 5.598198 3.472857 4.011141 6.515062 6.178056 26 C 6.158344 6.705477 8.314004 6.566636 4.720262 27 C 5.220267 5.804042 7.018256 5.359206 4.124496 28 C 7.352372 7.842413 9.418111 7.639631 5.970764 29 C 6.583374 7.084617 8.291871 6.625595 5.510191 30 C 7.534128 8.006995 9.407915 7.664510 6.299916 31 C 8.917970 9.344191 10.716220 8.976322 7.720202 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638496 34 H 2.721006 1.089966 2.898342 4.204260 3.024633 35 H 2.159029 4.166126 3.517014 1.090422 2.733231 36 H 2.170126 4.240025 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446553 2.690524 3.761479 3.748613 39 H 3.728869 3.918104 2.132587 3.568129 4.905857 40 H 5.161322 5.044253 3.425975 5.658817 6.477103 41 H 5.600211 5.738210 3.423518 5.337444 6.997307 42 H 4.941257 2.861602 3.750795 6.231777 5.522239 43 H 4.949314 5.355854 7.154964 5.826330 3.494614 44 H 6.457982 4.455883 4.798667 7.242043 7.036863 45 H 6.334383 6.879575 8.581739 6.861428 4.839876 46 H 4.573019 5.191703 6.164960 4.615559 3.722037 47 H 8.290729 8.752548 10.406931 8.609112 6.866842 48 H 7.054408 7.519959 8.542388 6.965669 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398101 4.190176 6.857565 4.126810 4.810236 22 C 6.645747 7.245281 1.368252 8.000830 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905302 7.744995 1.475048 9.253362 9.116283 25 C 4.530524 4.160755 7.376251 5.128562 4.793547 26 C 9.120743 9.105984 2.508358 10.482705 10.472969 27 C 8.091298 7.513275 2.483405 9.388919 8.886505 28 C 10.315661 10.099426 3.779040 11.669337 11.478155 29 C 9.414261 8.684323 3.762842 10.693709 10.045168 30 C 10.446902 9.911034 4.266837 11.764979 11.284591 31 C 11.800691 11.136591 5.705031 13.103474 12.499017 32 H 2.764788 3.838774 4.315548 3.982449 4.802751 33 H 4.122619 4.471435 3.646384 5.449180 5.723257 34 H 2.942621 4.212119 4.664336 4.231377 5.212355 35 H 4.562686 3.779972 4.065107 5.580958 4.942170 36 H 3.396572 2.952244 5.333822 4.171891 3.800957 37 H 4.583019 4.585400 4.292715 5.540188 5.537593 38 H 3.965334 2.860468 4.912197 5.016836 4.174287 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330059 4.696265 7.080700 3.993442 5.207698 43 H 7.560500 8.280084 2.212981 8.906812 9.541345 44 H 5.405005 4.680728 8.118801 5.875292 5.197062 45 H 9.245228 9.498290 2.735604 10.610030 10.839690 46 H 7.320694 6.546643 2.670844 8.573774 7.909264 47 H 11.252730 11.133506 4.656008 12.615143 12.510780 48 H 9.752975 8.767691 4.633069 10.977086 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758936 8.821417 0.000000 24 C 7.918218 2.537392 9.766435 0.000000 25 C 2.090236 7.695711 5.221105 8.150177 0.000000 26 C 9.003360 3.025039 11.070240 1.401045 9.316740 27 C 8.078553 3.766069 9.710872 1.400616 7.961477 28 C 10.076498 4.406672 12.172461 2.421670 10.187085 29 C 9.257012 4.947779 10.945539 2.421381 8.959771 30 C 10.190541 5.204643 12.115776 2.791943 10.024392 31 C 11.451321 6.618711 13.392894 4.230153 11.141224 32 H 4.771643 4.231917 4.832357 5.696926 5.925477 33 H 3.247463 3.810822 6.103121 4.673967 3.887818 34 H 2.644020 4.430031 5.190932 5.953010 4.134144 35 H 6.319814 4.864809 5.706909 4.855061 6.508475 36 H 5.987923 5.799206 4.310926 6.371330 6.459725 37 H 6.876795 4.681370 5.933984 5.332529 7.535320 38 H 3.771931 5.618755 5.064299 5.613397 3.253627 39 H 4.686724 7.215977 3.373129 7.353769 4.248606 40 H 4.576610 8.516307 2.162656 9.981155 5.824622 41 H 5.648941 9.387091 2.140922 9.782587 5.311067 42 H 1.081176 6.848199 4.882648 8.255970 3.151150 43 H 7.545276 1.079838 9.791165 2.941991 8.480716 44 H 3.134362 8.546856 5.754875 8.764124 1.080414 45 H 9.151794 2.730058 11.315511 2.161485 9.687367 46 H 7.431133 4.028043 8.798800 2.145881 7.197764 47 H 10.952654 5.071803 13.167739 3.406368 11.125367 48 H 9.584038 5.889874 11.097354 3.406282 9.060819 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806696 6.148995 8.075953 7.527911 8.390403 33 H 5.777850 4.945339 6.873920 6.188554 7.049715 34 H 6.985808 6.416482 8.216175 7.736844 8.546337 35 H 6.174874 4.652214 7.114077 5.834948 6.967786 36 H 7.647689 6.341408 8.703448 7.575827 8.671490 37 H 6.463116 5.534476 7.556021 6.774824 7.691219 38 H 6.953315 5.251464 7.813094 6.339497 7.545540 39 H 8.744639 6.942997 9.630147 8.022094 9.308768 40 H 11.152239 10.223571 12.387282 11.555185 12.571278 41 H 11.163652 9.422914 12.095398 10.502771 11.794639 42 H 9.271291 8.578392 10.424459 9.811867 10.669301 43 H 2.918961 4.303477 4.249727 5.302147 5.278851 44 H 9.937178 8.431342 10.706469 9.320240 10.423624 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374523 3.334602 0.000000 34 H 9.924495 2.566979 1.782948 0.000000 35 H 8.216362 3.061722 4.256660 4.694777 0.000000 36 H 9.955450 2.505354 4.743356 4.526531 1.777876 37 H 9.003817 2.489527 4.906077 4.832813 1.774883 38 H 8.724909 4.038435 2.560076 3.504350 3.444073 39 H 10.465614 4.291175 4.512845 4.671382 3.443200 40 H 13.936261 4.519375 6.127593 4.697636 6.468641 41 H 12.945126 5.776038 6.578452 6.220288 5.492457 42 H 11.977006 4.679785 3.639203 2.536350 6.705824 43 H 6.621319 5.168725 4.626627 5.191917 5.927367 44 H 11.451980 6.865458 4.777050 5.185851 7.122934 45 H 4.587884 6.828326 5.988062 6.993186 6.630767 46 H 4.602633 5.585739 4.437634 5.914248 3.811012 47 H 2.673017 8.952830 7.771451 9.058239 8.129080 48 H 2.673021 8.063413 6.671848 8.275726 6.063615 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077624 4.621777 2.399863 0.000000 40 H 4.995303 6.212456 5.991679 4.955479 0.000000 41 H 4.453622 6.224436 4.735083 2.503623 4.296627 42 H 6.210644 6.993531 4.582495 5.349872 4.205964 43 H 6.844191 5.659188 6.596718 8.270926 9.355822 44 H 7.145234 8.296224 3.771418 4.611074 6.599781 45 H 7.949008 6.662786 7.476511 9.249037 11.191685 46 H 5.522696 4.943184 4.327169 5.919780 9.460103 47 H 9.684735 8.462103 8.848624 10.690284 13.295994 48 H 7.829920 7.198223 6.429607 8.000165 11.895201 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429067 7.498156 0.000000 44 H 5.515665 4.167306 9.335130 0.000000 45 H 11.601651 9.297616 2.271436 10.387101 0.000000 46 H 8.400222 7.998446 4.771064 7.636343 4.294261 47 H 13.148888 11.253839 4.707475 11.655073 2.462725 48 H 10.447393 10.229845 6.321810 9.306381 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468995553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2813 2586. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000493 -0.000003443 -0.000001911 2 9 0.000000264 -0.000002405 -0.000000597 3 9 -0.000000069 0.000001240 -0.000000290 4 8 -0.000000186 0.000001452 0.000000569 5 7 -0.000000171 -0.000001156 0.000002667 6 7 0.000000151 -0.000000337 -0.000001287 7 7 -0.000000021 0.000000429 0.000003856 8 7 -0.000000033 -0.000001042 0.000004924 9 7 -0.000000250 0.000002742 0.000000107 10 6 -0.000000011 0.000000034 0.000000032 11 6 0.000000137 -0.000000405 -0.000001655 12 6 0.000000054 -0.000001352 0.000001272 13 6 -0.000000011 0.000000353 -0.000000015 14 6 0.000000097 0.000001002 -0.000002816 15 6 0.000000096 -0.000000841 -0.000001545 16 6 0.000000089 -0.000000894 -0.000000384 17 6 -0.000000186 0.000001909 0.000000211 18 6 0.000000248 -0.000001175 -0.000001311 19 6 0.000000125 -0.000000614 -0.000000427 20 6 -0.000000201 0.000002211 0.000000120 21 6 -0.000000100 -0.000002006 0.000003418 22 6 0.000000314 -0.000002513 -0.000001613 23 6 -0.000000129 0.000000948 -0.000000240 24 6 0.000000082 -0.000000358 -0.000001030 25 6 -0.000000557 -0.000000245 0.000004657 26 6 0.000000150 -0.000001079 -0.000001293 27 6 -0.000000070 0.000001276 -0.000000481 28 6 0.000000083 -0.000000354 -0.000000944 29 6 -0.000000223 0.000002092 -0.000000193 30 6 -0.000000088 0.000001283 -0.000000459 31 6 -0.000000161 0.000002088 -0.000000142 32 1 0.000000269 -0.000001414 -0.000002108 33 1 0.000000022 -0.000001415 0.000001532 34 1 0.000000182 -0.000002550 0.000000789 35 1 -0.000000037 0.000001998 -0.000002377 36 1 0.000000039 0.000001476 -0.000002904 37 1 0.000000194 0.000000657 -0.000004040 38 1 -0.000000266 0.000001521 0.000001717 39 1 -0.000000289 0.000002887 0.000000447 40 1 0.000000185 -0.000001609 -0.000000724 41 1 -0.000000341 0.000003434 0.000000297 42 1 0.000000096 -0.000003128 0.000002948 43 1 0.000000430 -0.000003698 -0.000001608 44 1 -0.000000439 0.000001023 0.000005772 45 1 0.000000335 -0.000002331 -0.000001697 46 1 -0.000000149 0.000001932 -0.000000296 47 1 0.000000164 -0.000000964 -0.000001174 48 1 -0.000000312 0.000003343 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000038 Search for a local minimum. Step number 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= -4.32D-11 DEPred=-3.56D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.26834395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 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0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 0.00000 0.00000 0.00000 0.00000 1.86227 D64 -1.28021 -0.00000 0.00000 -0.00000 -0.00000 -1.28021 D65 -2.25864 0.00000 0.00000 0.00001 0.00001 -2.25863 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0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00001 0.00001 0.00557 D86 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95427 -0.00000 0.00000 -0.00002 -0.00002 -2.95429 D90 0.18751 -0.00000 0.00000 -0.00002 -0.00002 0.18748 D91 0.19621 -0.00000 0.00000 -0.00002 -0.00002 0.19619 D92 -2.94521 -0.00000 0.00000 -0.00002 -0.00002 -2.94523 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 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0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.611232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560143 2.612006 2 9 0 -3.552210 -0.911027 1.745666 3 9 0 -6.943074 -0.983051 -1.477800 4 8 0 -0.785011 0.298130 -1.230232 5 7 0 -2.192984 2.003647 0.779009 6 7 0 1.566532 -1.041454 0.239810 7 7 0 -1.985873 2.739945 -0.332049 8 7 0 -3.815944 3.469115 0.763757 9 7 0 8.688776 0.796588 -1.724855 10 6 0 -1.505401 -0.183543 -0.122291 11 6 0 -0.868996 -1.543428 0.285289 12 6 0 -1.379014 0.831678 1.039051 13 6 0 -2.976901 -0.398787 -0.489385 14 6 0 -0.780943 -2.493038 -0.912051 15 6 0 0.495679 -1.356661 0.897393 16 6 0 -3.934027 -0.757212 0.457712 17 6 0 -3.423581 -0.245661 -1.802503 18 6 0 2.664847 -0.936502 1.069396 19 6 0 -5.270648 -0.959325 0.161968 20 6 0 -4.756601 -0.439924 -2.153059 21 6 0 -3.293478 2.441139 1.410252 22 6 0 2.410088 -1.179607 2.391558 23 6 0 -5.655597 -0.793384 -1.159916 24 6 0 3.969122 -0.574430 0.483278 25 6 0 -2.982711 3.607687 -0.296112 26 6 0 5.153935 -0.668098 1.225147 27 6 0 4.027190 -0.127024 -0.842687 28 6 0 6.370082 -0.314353 0.662818 29 6 0 5.239205 0.227701 -1.415818 30 6 0 6.414215 0.136006 -0.662038 31 6 0 7.674195 0.501959 -1.251086 32 1 0 -1.523722 -1.975472 1.049594 33 1 0 -0.333120 1.138597 1.117534 34 1 0 -1.706391 0.406864 1.987936 35 1 0 -0.117202 -2.072671 -1.668199 36 1 0 -1.769029 -2.648665 -1.351120 37 1 0 -0.384583 -3.459318 -0.593059 38 1 0 -1.019291 1.235605 -1.346963 39 1 0 -2.698137 0.024336 -2.560903 40 1 0 -5.980148 -1.232958 0.932576 41 1 0 -5.100874 -0.322034 -3.173286 42 1 0 -3.660541 1.989048 2.321196 43 1 0 3.088549 -1.148515 3.231065 44 1 0 -3.105055 4.364405 -1.057495 45 1 0 5.132293 -1.031859 2.246743 46 1 0 3.108890 -0.059857 -1.414094 47 1 0 7.285563 -0.389914 1.238602 48 1 0 5.282073 0.576282 -2.441578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536154 4.239742 6.294796 0.000000 5 N 4.972946 3.358161 6.047884 2.988013 0.000000 6 N 2.561387 5.337240 8.681416 3.079816 4.867991 7 N 5.886525 4.483292 6.304545 2.865530 1.348880 8 N 7.040638 4.496592 5.884326 4.818473 2.186739 9 N 9.346852 12.837531 15.734767 9.499777 11.231163 10 C 3.803262 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119659 6.349562 2.386460 3.818173 12 C 3.568457 2.873866 6.370757 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152847 6.369615 2.809248 5.007366 15 C 1.745486 4.159755 7.817684 2.984173 4.305182 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754134 3.638401 18 C 2.535674 6.253781 9.939945 4.325983 5.685712 19 C 6.529118 2.337405 2.342309 4.862134 4.316476 20 C 7.368812 4.107621 2.351941 4.143653 4.597846 21 C 5.815148 3.378825 5.778016 4.225759 1.341996 22 C 1.715946 6.003191 10.123843 5.050715 5.824233 23 C 7.474330 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633961 11.094540 5.128280 6.686216 25 C 7.007682 4.991188 6.177033 4.081131 2.086264 26 C 4.701166 8.725074 12.399304 6.498736 7.830356 27 C 4.971839 8.047455 11.021926 4.846466 6.772018 28 C 6.076208 9.999023 13.500723 7.426583 8.872019 29 C 6.289647 9.411730 12.242455 6.027486 7.950389 30 C 6.757451 10.306451 13.428884 7.223433 8.924605 31 C 8.191465 11.705094 14.694258 8.461688 10.185165 32 H 2.791066 2.394227 6.061518 3.303417 4.044072 33 H 3.270007 3.867563 7.411386 2.534284 2.078943 34 H 3.209295 2.280916 6.431644 3.349234 2.061067 35 H 4.397431 4.980278 6.914916 2.501696 5.187877 36 H 4.821212 3.973563 5.437008 3.109101 5.134316 37 H 3.894854 4.690126 7.066008 3.832069 5.915816 38 H 5.159960 4.537407 6.326986 0.973331 2.546998 39 H 6.416325 4.488972 4.495267 2.346423 3.915081 40 H 6.945646 2.580627 2.607603 5.831930 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430032 42 H 5.669835 2.958615 5.834446 4.872424 2.128915 43 H 2.452486 6.809001 11.083062 6.082797 6.621427 44 H 7.964808 5.990645 6.595629 4.684766 3.126946 45 H 4.427669 8.699786 12.636815 6.990902 8.064008 46 H 4.900800 7.421511 10.094470 3.914642 6.097345 47 H 6.778662 10.862136 14.497750 8.467745 9.786890 48 H 7.115443 9.888865 12.361821 6.193080 8.263536 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939135 13.027034 0.000000 10 C 3.209969 2.970124 4.411983 10.365815 0.000000 11 C 2.487135 4.469430 5.834297 10.043274 1.555770 12 C 3.581012 2.426866 3.601457 10.440345 1.547696 13 C 4.646238 3.295229 4.151508 11.791664 1.531796 14 C 2.990738 5.401145 6.896870 10.057727 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512207 4.080336 4.239038 12.903994 2.561977 17 C 5.450281 3.625340 4.532019 12.157365 2.550762 18 C 1.380407 6.091757 7.842418 6.862884 4.402049 19 C 6.838116 4.971761 4.699936 14.195381 3.854831 20 C 6.787464 4.593972 4.967215 13.508904 3.841881 21 C 6.092461 2.198801 1.321991 12.494312 3.526309 22 C 2.315317 6.488867 7.938754 7.763513 4.758427 23 C 7.360701 5.161072 5.025310 14.443276 4.321192 24 C 2.459640 6.863804 8.777025 5.388012 5.521767 25 C 6.526663 1.322102 1.355286 12.089963 4.072602 26 C 3.738950 8.063279 9.888788 4.831451 6.811545 27 C 2.839511 6.681107 8.776538 4.833390 5.579582 28 C 4.876649 8.952121 10.866459 3.508777 7.915601 29 C 4.223788 7.725780 9.861695 3.509797 6.879830 30 C 5.069494 8.800617 10.853509 2.596070 7.944417 31 C 6.473674 9.958420 12.036898 1.157859 9.274109 32 H 3.328334 4.935350 5.914348 10.939698 2.141181 33 H 3.021870 2.719779 4.205536 9.465240 2.158579 34 H 3.983163 3.302077 3.914871 11.045189 2.200462 35 H 2.745699 5.332776 7.092707 9.261809 2.808155 36 H 4.029907 5.488410 6.788947 11.017038 2.767011 37 H 3.216612 6.408051 7.849737 10.085611 3.494075 38 H 3.793327 2.056057 4.155113 9.725333 1.936520 39 H 5.212226 3.584640 4.916234 11.443651 2.722620 40 H 7.580829 5.773861 5.178973 15.045209 4.715652 41 H 7.524698 5.210717 5.614638 13.910561 4.717539 42 H 6.390493 3.226154 2.154151 13.049832 3.916045 43 H 3.357917 7.318857 8.664995 7.727038 5.768929 44 H 7.261544 2.101835 2.150317 12.339738 4.910940 45 H 4.091763 8.458425 10.125658 5.636079 7.098658 46 H 2.465319 5.913233 8.071555 5.653778 4.793301 47 H 5.842038 9.910725 11.762696 3.486958 8.898071 48 H 4.859234 7.871124 10.070579 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545276 3.662697 1.395439 3.581500 4.887163 18 C 3.670317 4.413636 5.877776 4.268770 2.216169 19 C 4.441951 4.372846 2.449436 4.864488 5.826599 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431329 6.004333 5.389250 22 C 3.914220 4.497980 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938172 5.557749 7.015993 5.309530 3.584436 25 C 5.598197 3.472857 4.011137 6.515060 6.178058 26 C 6.158346 6.705473 8.314003 6.566643 4.720264 27 C 5.220265 5.804058 7.018260 5.359195 4.124495 28 C 7.352374 7.842411 9.418110 7.639636 5.970765 29 C 6.583372 7.084631 8.291874 6.625586 5.510189 30 C 7.534128 8.007002 9.407916 7.664507 6.299916 31 C 8.917969 9.344198 10.716221 8.976320 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761481 3.748615 39 H 3.728867 3.918106 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658814 6.477104 41 H 5.600209 5.738212 3.423518 5.337438 6.997305 42 H 4.941258 2.861602 3.750798 6.231778 5.522241 43 H 4.949314 5.355857 7.154965 5.826330 3.494614 44 H 6.457981 4.455882 4.798663 7.242041 7.036864 45 H 6.334388 6.879564 8.581737 6.861442 4.839879 46 H 4.573014 5.191727 6.164966 4.615540 3.722034 47 H 8.290731 8.752542 10.406930 8.609120 6.866844 48 H 7.054404 7.519979 8.542393 6.965654 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190181 6.857570 4.126812 4.810242 22 C 6.645748 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744995 1.475048 9.253363 9.116282 25 C 4.530519 4.160754 7.376258 5.128557 4.793547 26 C 9.120743 9.105982 2.508358 10.482705 10.472968 27 C 8.091302 7.513276 2.483405 9.388922 8.886504 28 C 10.315661 10.099424 3.779040 11.669337 11.478153 29 C 9.414264 8.684323 3.762842 10.693711 10.045168 30 C 10.446904 9.911033 4.266837 11.764980 11.284590 31 C 11.800693 11.136590 5.705032 13.103475 12.499016 32 H 2.764789 3.838772 4.315548 3.982448 4.802750 33 H 4.122619 4.471436 3.646390 5.449180 5.723258 34 H 2.942622 4.212121 4.664339 4.231379 5.212357 35 H 4.562684 3.779967 4.065107 5.580955 4.942163 36 H 3.396570 2.952240 5.333822 4.171887 3.800951 37 H 4.583018 4.585396 4.292713 5.540186 5.537588 38 H 3.965333 2.860468 4.912201 5.016834 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330061 4.696272 7.080704 3.993446 5.207706 43 H 7.560502 8.280085 2.212981 8.906814 9.541345 44 H 5.404998 4.680727 8.118808 5.875286 5.197060 45 H 9.245227 9.498289 2.735604 10.610030 10.839689 46 H 7.320700 6.546645 2.670843 8.573778 7.909264 47 H 11.252729 11.133503 4.656008 12.615142 12.510778 48 H 9.752979 8.767692 4.633069 10.977088 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758940 8.821418 0.000000 24 C 7.918225 2.537393 9.766435 0.000000 25 C 2.090236 7.695715 5.221102 8.150186 0.000000 26 C 9.003355 3.025038 11.070240 1.401045 9.316736 27 C 8.078575 3.766071 9.710872 1.400617 7.961503 28 C 10.076496 4.406672 12.172460 2.421670 10.187084 29 C 9.257033 4.947780 10.945539 2.421381 8.959797 30 C 10.190550 5.204644 12.115776 2.791943 10.024405 31 C 11.451331 6.618712 13.392894 4.230154 11.141238 32 H 4.771641 4.231917 4.832356 5.696926 5.925474 33 H 3.247463 3.810826 6.103121 4.673974 3.887819 34 H 2.644020 4.430033 5.190935 5.953014 4.134143 35 H 6.319815 4.864810 5.706904 4.855061 6.508474 36 H 5.987923 5.799206 4.310921 6.371330 6.459722 37 H 6.876796 4.681368 5.933980 5.332526 7.535318 38 H 3.771932 5.618757 5.064299 5.613401 3.253625 39 H 4.686729 7.215976 3.373129 7.353768 4.248608 40 H 4.576610 8.516309 2.162656 9.981157 5.824615 41 H 5.648948 9.387090 2.140922 9.782586 5.311069 42 H 1.081176 6.848201 4.882655 8.255975 3.151150 43 H 7.545279 1.079838 9.791166 2.941992 8.480721 44 H 3.134362 8.546860 5.754872 8.764134 1.080414 45 H 9.151778 2.730056 11.315510 2.161485 9.687352 46 H 7.431165 4.028046 8.798801 2.145881 7.197803 47 H 10.952644 5.071802 13.167737 3.406368 11.125359 48 H 9.584068 5.889877 11.097355 3.406282 9.060856 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148993 8.075955 7.527909 8.390403 33 H 5.777846 4.945358 6.873918 6.188571 7.049723 34 H 6.985804 6.416495 8.216173 7.736856 8.546342 35 H 6.174881 4.652203 7.114082 5.834938 6.967784 36 H 7.647695 6.341399 8.703453 7.575818 8.671489 37 H 6.463124 5.534460 7.556027 6.774809 7.691214 38 H 6.953313 5.251479 7.813093 6.339511 7.545546 39 H 8.744637 6.942997 9.630144 8.022094 9.308766 40 H 11.152240 10.223574 12.387283 11.555188 12.571280 41 H 11.163650 9.422912 12.095395 10.502768 11.794636 42 H 9.271285 8.578411 10.424455 9.811886 10.669309 43 H 2.918960 4.303481 4.249727 5.302152 5.278854 44 H 9.937175 8.431369 10.706468 9.320268 10.423638 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374531 3.334602 0.000000 34 H 9.924500 2.566978 1.782948 0.000000 35 H 8.216360 3.061722 4.256662 4.694777 0.000000 36 H 9.955447 2.505353 4.743357 4.526530 1.777876 37 H 9.003812 2.489528 4.906078 4.832812 1.774883 38 H 8.724915 4.038435 2.560076 3.504351 3.444075 39 H 10.465612 4.291173 4.512846 4.671383 3.443194 40 H 13.936262 4.519375 6.127593 4.697638 6.468639 41 H 12.945123 5.776036 6.578453 6.220291 5.492450 42 H 11.977015 4.679785 3.639203 2.536350 6.705825 43 H 6.621322 5.168725 4.626631 5.191919 5.927368 44 H 11.451995 6.865455 4.777050 5.185850 7.122933 45 H 4.587883 6.828331 5.988049 6.993175 6.630781 46 H 4.602633 5.585734 4.437664 5.914268 3.810991 47 H 2.673017 8.952832 7.771443 9.058233 8.129089 48 H 2.673021 8.063409 6.671872 8.275743 6.063599 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621773 2.399864 0.000000 40 H 4.995300 6.212454 5.991678 4.955479 0.000000 41 H 4.453615 6.224429 4.735083 2.503623 4.296627 42 H 6.210644 6.993531 4.582496 5.349878 4.205967 43 H 6.844190 5.659186 6.596721 8.270925 9.355824 44 H 7.145231 8.296222 3.771417 4.611075 6.599773 45 H 7.949021 6.662804 7.476504 9.249035 11.191685 46 H 5.522679 4.943155 4.327194 5.919782 9.460107 47 H 9.684743 8.462114 8.848619 10.690281 13.295994 48 H 7.829906 7.198200 6.429626 8.000165 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132290 0.000000 43 H 10.429067 7.498159 0.000000 44 H 5.515666 4.167306 9.335136 0.000000 45 H 11.601649 9.297600 2.271429 10.387086 0.000000 46 H 8.400221 7.998475 4.771068 7.636384 4.294261 47 H 13.148885 11.253829 4.707474 11.655065 2.462724 48 H 10.447390 10.229872 6.321815 9.306421 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464721302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000002692 -0.000001766 2 9 0.000000225 -0.000002433 -0.000000631 3 9 -0.000000130 0.000001239 -0.000000307 4 8 -0.000000062 0.000001322 0.000000560 5 7 0.000000058 -0.000001089 0.000002948 6 7 0.000000132 0.000000081 -0.000001338 7 7 -0.000000604 -0.000000060 0.000003394 8 7 -0.000000408 -0.000001424 0.000004442 9 7 -0.000000200 0.000002748 0.000000083 10 6 0.000000021 -0.000000010 0.000000141 11 6 0.000000086 -0.000000426 -0.000001653 12 6 0.000000149 -0.000001451 0.000001345 13 6 -0.000000059 0.000000352 -0.000000065 14 6 0.000000076 0.000001024 -0.000002842 15 6 0.000000338 -0.000001455 -0.000001647 16 6 0.000000077 -0.000000864 -0.000000276 17 6 -0.000000203 0.000001897 0.000000167 18 6 0.000000020 -0.000000989 -0.000001413 19 6 0.000000076 -0.000000633 -0.000000462 20 6 -0.000000240 0.000002239 0.000000124 21 6 0.000000064 -0.000002011 0.000003515 22 6 0.000000447 -0.000003109 -0.000001592 23 6 -0.000000000 0.000000949 -0.000000201 24 6 0.000000058 -0.000000236 -0.000001019 25 6 -0.000000040 0.000000608 0.000005160 26 6 0.000000206 -0.000001146 -0.000001234 27 6 -0.000000122 0.000001298 -0.000000482 28 6 0.000000131 -0.000000317 -0.000000978 29 6 -0.000000162 0.000002096 -0.000000211 30 6 -0.000000035 0.000001265 -0.000000428 31 6 -0.000000303 0.000002069 -0.000000083 32 1 0.000000260 -0.000001381 -0.000002112 33 1 0.000000044 -0.000001422 0.000001552 34 1 0.000000208 -0.000002578 0.000000780 35 1 -0.000000024 0.000001996 -0.000002401 36 1 0.000000063 0.000001485 -0.000002892 37 1 0.000000198 0.000000676 -0.000004031 38 1 -0.000000278 0.000001557 0.000001733 39 1 -0.000000289 0.000002880 0.000000453 40 1 0.000000196 -0.000001612 -0.000000702 41 1 -0.000000331 0.000003441 0.000000299 42 1 0.000000107 -0.000003115 0.000002933 43 1 0.000000445 -0.000003735 -0.000001622 44 1 -0.000000463 0.000001007 0.000005755 45 1 0.000000327 -0.000002350 -0.000001747 46 1 -0.000000146 0.000001933 -0.000000300 47 1 0.000000154 -0.000000969 -0.000001178 48 1 -0.000000335 0.000003345 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001586 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 0.000000054 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= -9.55D-12 DEPred=-8.61D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.91559955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12610 0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01458 0.00000 0.00000 0.00001 0.00001 0.01459 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02101 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05513 D12 3.12546 0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96439 -0.00000 0.00000 -0.00000 -0.00000 1.96439 D14 -2.24265 -0.00000 0.00000 -0.00000 -0.00000 -2.24265 D15 -0.17232 -0.00000 0.00000 -0.00000 -0.00000 -0.17232 D16 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 0.00000 0.00000 0.00000 -3.01883 D19 0.12907 -0.00000 0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D28 -0.00735 0.00000 0.00000 0.00001 0.00001 -0.00734 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 0.00000 0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 0.00000 0.00000 0.00000 0.00000 -2.95760 D38 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86227 -0.00000 0.00000 -0.00001 -0.00001 1.86226 D64 -1.28021 0.00000 0.00000 0.00000 0.00000 -1.28021 D65 -2.25863 -0.00000 0.00000 -0.00001 -0.00001 -2.25864 D66 0.88208 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17268 -0.00000 0.00000 -0.00001 -0.00001 -0.17269 D68 2.96803 0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D86 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95429 0.00000 0.00000 0.00000 0.00000 -2.95428 D90 0.18748 0.00000 0.00000 0.00000 0.00000 0.18749 D91 0.19619 -0.00000 0.00000 0.00000 0.00000 0.19619 D92 -2.94523 -0.00000 0.00000 0.00000 0.00000 -2.94523 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000003 0.000004 YES Predicted change in Energy=-1.120536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560131 2.612008 2 9 0 -3.552210 -0.911028 1.745665 3 9 0 -6.943075 -0.983048 -1.477800 4 8 0 -0.785010 0.298127 -1.230233 5 7 0 -2.192983 2.003646 0.779007 6 7 0 1.566531 -1.041452 0.239810 7 7 0 -1.985874 2.739943 -0.332051 8 7 0 -3.815944 3.469112 0.763756 9 7 0 8.688776 0.796587 -1.724855 10 6 0 -1.505401 -0.183545 -0.122291 11 6 0 -0.868996 -1.543429 0.285290 12 6 0 -1.379012 0.831676 1.039050 13 6 0 -2.976901 -0.398788 -0.489386 14 6 0 -0.780942 -2.493040 -0.912049 15 6 0 0.495679 -1.356660 0.897393 16 6 0 -3.934028 -0.757212 0.457712 17 6 0 -3.423582 -0.245662 -1.802504 18 6 0 2.664845 -0.936500 1.069396 19 6 0 -5.270648 -0.959324 0.161968 20 6 0 -4.756601 -0.439923 -2.153059 21 6 0 -3.293477 2.441137 1.410251 22 6 0 2.410087 -1.179605 2.391558 23 6 0 -5.655598 -0.793383 -1.159916 24 6 0 3.969121 -0.574428 0.483277 25 6 0 -2.982709 3.607689 -0.296110 26 6 0 5.153934 -0.668100 1.225146 27 6 0 4.027189 -0.127019 -0.842686 28 6 0 6.370082 -0.314356 0.662817 29 6 0 5.239205 0.227705 -1.415816 30 6 0 6.414215 0.136006 -0.662037 31 6 0 7.674195 0.501959 -1.251086 32 1 0 -1.523722 -1.975472 1.049595 33 1 0 -0.333119 1.138595 1.117533 34 1 0 -1.706389 0.406862 1.987935 35 1 0 -0.117201 -2.072674 -1.668198 36 1 0 -1.769028 -2.648668 -1.351119 37 1 0 -0.384582 -3.459320 -0.593057 38 1 0 -1.019291 1.235602 -1.346966 39 1 0 -2.698137 0.024335 -2.560903 40 1 0 -5.980148 -1.232956 0.932577 41 1 0 -5.100875 -0.322032 -3.173285 42 1 0 -3.660541 1.989045 2.321195 43 1 0 3.088549 -1.148513 3.231065 44 1 0 -3.105053 4.364406 -1.057493 45 1 0 5.132293 -1.031865 2.246741 46 1 0 3.108889 -0.059849 -1.414092 47 1 0 7.285563 -0.389921 1.238600 48 1 0 5.282073 0.576288 -2.441576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972935 3.358161 6.047883 2.988014 0.000000 6 N 2.561388 5.337239 8.681416 3.079812 4.867987 7 N 5.886515 4.483291 6.304541 2.865531 1.348881 8 N 7.040626 4.496591 5.884322 4.818475 2.186739 9 N 9.346851 12.837531 15.734767 9.499776 11.231162 10 C 3.803256 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349563 2.386460 3.818172 12 C 3.568446 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954431 4.152847 6.369617 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984171 4.305180 16 C 5.219136 1.352134 3.584909 3.725481 3.279756 17 C 6.216642 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253780 9.939945 4.325979 5.685708 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815136 3.378824 5.778014 4.225760 1.341996 22 C 1.715946 6.003191 10.123843 5.050713 5.824231 23 C 7.474328 3.588939 1.339634 4.991890 4.855151 24 C 3.982022 7.633960 11.094540 5.128278 6.686213 25 C 7.007671 4.991190 6.177034 4.081135 2.086264 26 C 4.701166 8.725073 12.399304 6.498734 7.830355 27 C 4.971839 8.047455 11.021926 4.846463 6.772013 28 C 6.076208 9.999022 13.500723 7.426581 8.872019 29 C 6.289647 9.411730 12.242455 6.027484 7.950386 30 C 6.757451 10.306451 13.428884 7.223432 8.924603 31 C 8.191465 11.705094 14.694258 8.461687 10.185164 32 H 2.791067 2.394227 6.061520 3.303417 4.044071 33 H 3.269995 3.867564 7.411385 2.534284 2.078944 34 H 3.209284 2.280917 6.431644 3.349234 2.061067 35 H 4.397433 4.980278 6.914918 2.501695 5.187877 36 H 4.821214 3.973563 5.437012 3.109101 5.134316 37 H 3.894860 4.690126 7.066012 3.832068 5.915815 38 H 5.159953 4.537407 6.326985 0.973331 2.547000 39 H 6.416323 4.488973 4.495267 2.346423 3.915080 40 H 6.945643 2.580627 2.607604 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773546 5.430030 42 H 5.669823 2.958613 5.834443 4.872424 2.128915 43 H 2.452486 6.809001 11.083062 6.082796 6.621425 44 H 7.964797 5.990647 6.595630 4.684770 3.126947 45 H 4.427670 8.699785 12.636815 6.990901 8.064008 46 H 4.900800 7.421510 10.094470 3.914639 6.097339 47 H 6.778662 10.862135 14.497750 8.467744 9.786890 48 H 7.115443 9.888865 12.361821 6.193078 8.263532 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939136 13.027034 0.000000 10 C 3.209967 2.970124 4.411983 10.365815 0.000000 11 C 2.487135 4.469430 5.834295 10.043274 1.555769 12 C 3.581008 2.426866 3.601457 10.440343 1.547696 13 C 4.646237 3.295227 4.151507 11.791664 1.531797 14 C 2.990739 5.401145 6.896870 10.057727 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533826 16 C 5.512206 4.080333 4.239036 12.903994 2.561977 17 C 5.450280 3.625336 4.532017 12.157365 2.550762 18 C 1.380407 6.091755 7.842414 6.862883 4.402047 19 C 6.838116 4.971757 4.699932 14.195382 3.854831 20 C 6.787463 4.593968 4.967212 13.508904 3.841881 21 C 6.092457 2.198801 1.321991 12.494311 3.526309 22 C 2.315317 6.488866 7.938752 7.763512 4.758426 23 C 7.360701 5.161068 5.025306 14.443276 4.321192 24 C 2.459639 6.863802 8.777023 5.388012 5.521765 25 C 6.526661 1.322102 1.355286 12.089962 4.072604 26 C 3.738949 8.063280 9.888788 4.831451 6.811544 27 C 2.839511 6.681104 8.776534 4.833390 5.579580 28 C 4.876649 8.952123 10.866460 3.508777 7.915601 29 C 4.223789 7.725779 9.861693 3.509797 6.879829 30 C 5.069494 8.800618 10.853508 2.596070 7.944416 31 C 6.473674 9.958421 12.036897 1.157859 9.274108 32 H 3.328334 4.935349 5.914346 10.939698 2.141181 33 H 3.021866 2.719781 4.205537 9.465238 2.158579 34 H 3.983160 3.302077 3.914871 11.045187 2.200462 35 H 2.745700 5.332776 7.092707 9.261809 2.808155 36 H 4.029908 5.488411 6.788947 11.017039 2.767011 37 H 3.216613 6.408051 7.849736 10.085611 3.494075 38 H 3.793323 2.056058 4.155115 9.725333 1.936520 39 H 5.212225 3.584637 4.916232 11.443651 2.722621 40 H 7.580829 5.773858 5.178970 15.045209 4.715652 41 H 7.524698 5.210713 5.614634 13.910562 4.717539 42 H 6.390489 3.226154 2.154151 13.049831 3.916043 43 H 3.357917 7.318856 8.664993 7.727037 5.768928 44 H 7.261542 2.101835 2.150317 12.339737 4.910942 45 H 4.091762 8.458428 10.125660 5.636079 7.098657 46 H 2.465320 5.913227 8.071549 5.653778 4.793299 47 H 5.842037 9.910728 11.762698 3.486958 8.898071 48 H 4.859234 7.871121 10.070575 3.488244 7.212921 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413633 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797959 2.528503 3.431328 6.004332 5.389247 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938171 5.557746 7.015992 5.309530 3.584436 25 C 5.598198 3.472858 4.011140 6.515063 6.178057 26 C 6.158346 6.705472 8.314002 6.566641 4.720263 27 C 5.220266 5.804054 7.018259 5.359197 4.124495 28 C 7.352373 7.842410 9.418110 7.639634 5.970765 29 C 6.583373 7.084628 8.291873 6.625587 5.510190 30 C 7.534128 8.007000 9.407915 7.664508 6.299916 31 C 8.917969 9.344196 10.716221 8.976320 7.720202 32 H 1.095212 2.810896 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184318 2.638497 34 H 2.721005 1.089966 2.898343 4.204259 3.024632 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761480 3.748613 39 H 3.728868 3.918106 2.132587 3.568127 4.905856 40 H 5.161323 5.044253 3.425975 5.658816 6.477104 41 H 5.600210 5.738211 3.423518 5.337441 6.997306 42 H 4.941255 2.861602 3.750796 6.231776 5.522238 43 H 4.949314 5.355855 7.154965 5.826329 3.494614 44 H 6.457982 4.455883 4.798665 7.242045 7.036864 45 H 6.334386 6.879564 8.581736 6.861438 4.839878 46 H 4.573016 5.191722 6.164965 4.615544 3.722036 47 H 8.290730 8.752542 10.406929 8.609118 6.866843 48 H 7.054406 7.519976 8.542392 6.965657 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398098 4.190179 6.857566 4.126809 4.810240 22 C 6.645748 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253363 9.116282 25 C 4.530521 4.160757 7.376254 5.128558 4.793549 26 C 9.120743 9.105981 2.508358 10.482704 10.472968 27 C 8.091301 7.513276 2.483405 9.388921 8.886504 28 C 10.315661 10.099424 3.779040 11.669337 11.478153 29 C 9.414264 8.684323 3.762842 10.693711 10.045168 30 C 10.446904 9.911033 4.266837 11.764980 11.284590 31 C 11.800692 11.136591 5.705032 13.103475 12.499016 32 H 2.764789 3.838773 4.315548 3.982449 4.802751 33 H 4.122619 4.471436 3.646385 5.449180 5.723258 34 H 2.942622 4.212121 4.664336 4.231379 5.212357 35 H 4.562685 3.779969 4.065107 5.580956 4.942165 36 H 3.396571 2.952243 5.333822 4.171889 3.800955 37 H 4.583019 4.585398 4.292713 5.540188 5.537591 38 H 3.965332 2.860467 4.912198 5.016834 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330058 4.696270 7.080700 3.993443 5.207703 43 H 7.560501 8.280084 2.212981 8.906814 9.541345 44 H 5.405000 4.680730 8.118805 5.875287 5.197062 45 H 9.245227 9.498288 2.735604 10.610029 10.839689 46 H 7.320699 6.546645 2.670844 8.573778 7.909264 47 H 11.252728 11.133503 4.656008 12.615142 12.510778 48 H 9.752979 8.767692 4.633069 10.977088 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758938 8.821417 0.000000 24 C 7.918222 2.537392 9.766434 0.000000 25 C 2.090236 7.695712 5.221104 8.150183 0.000000 26 C 9.003354 3.025038 11.070239 1.401045 9.316735 27 C 8.078570 3.766071 9.710872 1.400616 7.961498 28 C 10.076495 4.406672 12.172460 2.421670 10.187083 29 C 9.257029 4.947780 10.945539 2.421381 8.959794 30 C 10.190549 5.204644 12.115776 2.791943 10.024403 31 C 11.451330 6.618712 13.392894 4.230154 11.141236 32 H 4.771639 4.231917 4.832357 5.696926 5.925475 33 H 3.247463 3.810823 6.103121 4.673970 3.887819 34 H 2.644020 4.430030 5.190935 5.953011 4.134144 35 H 6.319815 4.864810 5.706906 4.855061 6.508477 36 H 5.987923 5.799205 4.310924 6.371330 6.459727 37 H 6.876795 4.681368 5.933983 5.332526 7.535321 38 H 3.771933 5.618756 5.064297 5.613399 3.253630 39 H 4.686728 7.215975 3.373129 7.353767 4.248611 40 H 4.576608 8.516309 2.162656 9.981156 5.824617 41 H 5.648946 9.387090 2.140922 9.782585 5.311071 42 H 1.081176 6.848198 4.882651 8.255972 3.151150 43 H 7.545277 1.079838 9.791166 2.941992 8.480719 44 H 3.134362 8.546858 5.754873 8.764131 1.080414 45 H 9.151778 2.730055 11.315510 2.161485 9.687352 46 H 7.431159 4.028046 8.798801 2.145881 7.197797 47 H 10.952645 5.071802 13.167737 3.406368 11.125359 48 H 9.584064 5.889876 11.097355 3.406282 9.060851 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806698 6.148993 8.075954 7.527909 8.390403 33 H 5.777844 4.945354 6.873917 6.188568 7.049721 34 H 6.985802 6.416492 8.216171 7.736853 8.546340 35 H 6.174880 4.652205 7.114081 5.834940 6.967785 36 H 7.647693 6.341401 8.703451 7.575820 8.671489 37 H 6.463122 5.534462 7.556024 6.774811 7.691214 38 H 6.953312 5.251475 7.813093 6.339508 7.545545 39 H 8.744636 6.942996 9.630144 8.022094 9.308766 40 H 11.152240 10.223573 12.387283 11.555188 12.571280 41 H 11.163650 9.422912 12.095395 10.502769 11.794637 42 H 9.271284 8.578406 10.424455 9.811883 10.669308 43 H 2.918959 4.303480 4.249726 5.302151 5.278853 44 H 9.937174 8.431365 10.706468 9.320265 10.423637 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374529 3.334601 0.000000 34 H 9.924498 2.566977 1.782948 0.000000 35 H 8.216360 3.061723 4.256661 4.694776 0.000000 36 H 9.955448 2.505353 4.743358 4.526530 1.777876 37 H 9.003812 2.489528 4.906077 4.832811 1.774883 38 H 8.724914 4.038434 2.560077 3.504351 3.444074 39 H 10.465612 4.291174 4.512846 4.671383 3.443196 40 H 13.936262 4.519376 6.127593 4.697638 6.468639 41 H 12.945124 5.776037 6.578453 6.220291 5.492453 42 H 11.977014 4.679782 3.639203 2.536350 6.705823 43 H 6.621320 5.168724 4.626629 5.191916 5.927367 44 H 11.451994 6.865456 4.777050 5.185851 7.122936 45 H 4.587883 6.828329 5.988049 6.993174 6.630778 46 H 4.602632 5.585736 4.437658 5.914263 3.810996 47 H 2.673017 8.952831 7.771443 9.058232 8.129087 48 H 2.673021 8.063411 6.671868 8.275740 6.063602 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797241 0.000000 39 H 3.077624 4.621775 2.399862 0.000000 40 H 4.995301 6.212456 5.991677 4.955479 0.000000 41 H 4.453619 6.224433 4.735081 2.503623 4.296627 42 H 6.210643 6.993529 4.582497 5.349877 4.205963 43 H 6.844190 5.659185 6.596720 8.270925 9.355824 44 H 7.145236 8.296226 3.771421 4.611079 6.599774 45 H 7.949018 6.662800 7.476504 9.249034 11.191684 46 H 5.522683 4.943161 4.327189 5.919781 9.460107 47 H 9.684741 8.462110 8.848620 10.690281 13.295994 48 H 7.829909 7.198204 6.429623 8.000165 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429067 7.498156 0.000000 44 H 5.515668 4.167306 9.335133 0.000000 45 H 11.601649 9.297599 2.271429 10.387086 0.000000 46 H 8.400221 7.998469 4.771068 7.636378 4.294261 47 H 13.148885 11.253829 4.707473 11.655066 2.462724 48 H 10.447391 10.229868 6.321814 9.306417 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468665243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3118 1906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3360 2952. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000570 -0.000003838 -0.000001908 2 9 0.000000268 -0.000002388 -0.000000597 3 9 -0.000000060 0.000001226 -0.000000296 4 8 -0.000000267 0.000001470 0.000000566 5 7 -0.000000230 -0.000001252 0.000002698 6 7 0.000000154 -0.000000544 -0.000001252 7 7 0.000000308 0.000000769 0.000003994 8 7 0.000000278 -0.000000846 0.000005200 9 7 -0.000000250 0.000002753 0.000000097 10 6 0.000000018 0.000000008 0.000000047 11 6 0.000000104 -0.000000390 -0.000001638 12 6 -0.000000004 -0.000001397 0.000001213 13 6 0.000000006 0.000000362 0.000000021 14 6 0.000000100 0.000001022 -0.000002804 15 6 0.000000126 -0.000000478 -0.000001598 16 6 0.000000110 -0.000000905 -0.000000375 17 6 -0.000000204 0.000001916 0.000000182 18 6 0.000000206 -0.000001300 -0.000001389 19 6 0.000000111 -0.000000613 -0.000000457 20 6 -0.000000189 0.000002209 0.000000113 21 6 -0.000000293 -0.000002010 0.000003316 22 6 0.000000278 -0.000002232 -0.000001533 23 6 -0.000000140 0.000000958 -0.000000209 24 6 0.000000109 -0.000000382 -0.000001005 25 6 -0.000000940 -0.000000660 0.000004331 26 6 0.000000210 -0.000001054 -0.000001286 27 6 -0.000000067 0.000001285 -0.000000517 28 6 0.000000081 -0.000000300 -0.000001058 29 6 -0.000000105 0.000002084 -0.000000139 30 6 -0.000000025 0.000001303 -0.000000483 31 6 -0.000000333 0.000002024 -0.000000052 32 1 0.000000278 -0.000001450 -0.000002120 33 1 -0.000000003 -0.000001379 0.000001519 34 1 0.000000168 -0.000002535 0.000000801 35 1 -0.000000035 0.000001997 -0.000002373 36 1 0.000000033 0.000001482 -0.000002904 37 1 0.000000193 0.000000651 -0.000004042 38 1 -0.000000233 0.000001538 0.000001717 39 1 -0.000000284 0.000002882 0.000000445 40 1 0.000000193 -0.000001611 -0.000000719 41 1 -0.000000340 0.000003431 0.000000294 42 1 0.000000115 -0.000003117 0.000002937 43 1 0.000000439 -0.000003660 -0.000001601 44 1 -0.000000425 0.000001022 0.000005786 45 1 0.000000321 -0.000002328 -0.000001678 46 1 -0.000000162 0.000001906 -0.000000307 47 1 0.000000138 -0.000000944 -0.000001168 48 1 -0.000000324 0.000003316 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005786 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000084 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= 2.91D-11 DEPred=-1.12D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.26883349D-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= 2.52095630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 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0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.539719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560164 2.611998 2 9 0 -3.552210 -0.911028 1.745663 3 9 0 -6.943072 -0.983049 -1.477806 4 8 0 -0.785012 0.298141 -1.230229 5 7 0 -2.192986 2.003646 0.779021 6 7 0 1.566532 -1.041453 0.239807 7 7 0 -1.985876 2.739949 -0.332034 8 7 0 -3.815947 3.469111 0.763776 9 7 0 8.688777 0.796582 -1.724858 10 6 0 -1.505401 -0.183538 -0.122290 11 6 0 -0.868996 -1.543425 0.285282 12 6 0 -1.379014 0.831677 1.039057 13 6 0 -2.976901 -0.398781 -0.489386 14 6 0 -0.780943 -2.493029 -0.912062 15 6 0 0.495679 -1.356663 0.897388 16 6 0 -3.934027 -0.757210 0.457710 17 6 0 -3.423580 -0.245652 -1.802504 18 6 0 2.664847 -0.936506 1.069394 19 6 0 -5.270648 -0.959324 0.161963 20 6 0 -4.756599 -0.439916 -2.153061 21 6 0 -3.293479 2.441134 1.410266 22 6 0 2.410087 -1.179619 2.391554 23 6 0 -5.655596 -0.793381 -1.159920 24 6 0 3.969123 -0.574433 0.483276 25 6 0 -2.982718 3.607687 -0.296094 26 6 0 5.153929 -0.668050 1.225163 27 6 0 4.027198 -0.127076 -0.842705 28 6 0 6.370076 -0.314306 0.662833 29 6 0 5.239214 0.227646 -1.415836 30 6 0 6.414216 0.136001 -0.662040 31 6 0 7.674197 0.501954 -1.251089 32 1 0 -1.523722 -1.975473 1.049585 33 1 0 -0.333121 1.138596 1.117540 34 1 0 -1.706389 0.406858 1.987940 35 1 0 -0.117202 -2.072659 -1.668208 36 1 0 -1.769030 -2.648654 -1.351133 37 1 0 -0.384584 -3.459311 -0.593076 38 1 0 -1.019292 1.235617 -1.346956 39 1 0 -2.698136 0.024347 -2.560902 40 1 0 -5.980147 -1.232960 0.932571 41 1 0 -5.100872 -0.322025 -3.173288 42 1 0 -3.660541 1.989039 2.321210 43 1 0 3.088548 -1.148536 3.231062 44 1 0 -3.105064 4.364407 -1.057475 45 1 0 5.132283 -1.031767 2.246774 46 1 0 3.108903 -0.059948 -1.414124 47 1 0 7.285552 -0.389828 1.238630 48 1 0 5.282087 0.576188 -2.441609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437730 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536159 4.239742 6.294795 0.000000 5 N 4.972955 3.358157 6.047887 2.988013 0.000000 6 N 2.561387 5.337241 8.681415 3.079818 4.867993 7 N 5.886534 4.483287 6.304546 2.865529 1.348880 8 N 7.040646 4.496585 5.884329 4.818473 2.186738 9 N 9.346853 12.837532 15.734765 9.499778 11.231170 10 C 3.803266 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119660 6.349559 2.386461 3.818173 12 C 3.568465 2.873864 6.370759 2.405651 1.450408 13 C 4.986786 2.364069 4.129026 2.416387 2.827550 14 C 3.954426 4.152849 6.369610 2.809249 5.007366 15 C 1.745486 4.159756 7.817682 2.984175 4.305183 16 C 5.219142 1.352134 3.584909 3.725480 3.279756 17 C 6.216646 3.612307 3.610541 2.754134 3.638403 18 C 2.535675 6.253782 9.939945 4.325985 5.685715 19 C 6.529119 2.337405 2.342309 4.862134 4.316475 20 C 7.368813 4.107621 2.351941 4.143652 4.597849 21 C 5.815156 3.378820 5.778020 4.225760 1.341996 22 C 1.715946 6.003192 10.123842 5.050718 5.824236 23 C 7.474331 3.588939 1.339634 4.991889 4.855154 24 C 3.982023 7.633961 11.094539 5.128283 6.686220 25 C 7.007691 4.991180 6.177030 4.081129 2.086263 26 C 4.701166 8.725069 12.399303 6.498730 7.830336 27 C 4.971841 8.047463 11.021927 4.846478 6.772050 28 C 6.076209 9.999018 13.500721 7.426578 8.872003 29 C 6.289650 9.411737 12.242455 6.027496 7.950419 30 C 6.757453 10.306453 13.428883 7.223435 8.924611 31 C 8.191466 11.705095 14.694257 8.461689 10.185171 32 H 2.791066 2.394229 6.061515 3.303418 4.044071 33 H 3.270018 3.867562 7.411387 2.534283 2.078943 34 H 3.209302 2.280916 6.431647 3.349234 2.061067 35 H 4.397429 4.980279 6.914912 2.501697 5.187877 36 H 4.821209 3.973565 5.437003 3.109102 5.134315 37 H 3.894849 4.690129 7.066003 3.832070 5.915816 38 H 5.159966 4.537405 6.326987 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346422 3.915084 40 H 6.945647 2.580627 2.607603 5.831930 4.984154 41 H 8.321794 5.190506 2.589462 4.773545 5.430036 42 H 5.669842 2.958611 5.834452 4.872425 2.128915 43 H 2.452485 6.809001 11.083061 6.082801 6.621432 44 H 7.964817 5.990637 6.595624 4.684763 3.126946 45 H 4.427668 8.699777 12.636814 6.990893 8.063969 46 H 4.900803 7.421524 10.094472 3.914667 6.097403 47 H 6.778661 10.862128 14.497747 8.467737 9.786860 48 H 7.115446 9.888876 12.361822 6.193096 8.263583 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613452 10.939143 13.027043 0.000000 10 C 3.209970 2.970123 4.411982 10.365816 0.000000 11 C 2.487135 4.469429 5.834295 10.043273 1.555770 12 C 3.581013 2.426866 3.601456 10.440348 1.547696 13 C 4.646239 3.295227 4.151506 11.791664 1.531796 14 C 2.990738 5.401144 6.896869 10.057723 2.546041 15 C 1.295568 4.944878 6.472717 8.867891 2.533828 16 C 5.512208 4.080333 4.239034 12.903994 2.561976 17 C 5.450281 3.625341 4.532021 12.157364 2.550762 18 C 1.380407 6.091761 7.842421 6.862884 4.402050 19 C 6.838116 4.971759 4.699933 14.195381 3.854831 20 C 6.787463 4.593974 4.967219 13.508902 3.841881 21 C 6.092463 2.198801 1.321991 12.494320 3.526309 22 C 2.315316 6.488870 7.938757 7.763515 4.758428 23 C 7.360701 5.161072 5.025311 14.443275 4.321192 24 C 2.459639 6.863808 8.777029 5.388012 5.521768 25 C 6.526666 1.322102 1.355286 12.089974 4.072599 26 C 3.738953 8.063258 9.888765 4.831451 6.811539 27 C 2.839506 6.681144 8.776576 4.833390 5.579592 28 C 4.876651 8.952104 10.866440 3.508777 7.915596 29 C 4.223785 7.725815 9.861731 3.509796 6.879838 30 C 5.069494 8.800625 10.853517 2.596069 7.944418 31 C 6.473673 9.958428 12.036906 1.157859 9.274109 32 H 3.328334 4.935349 5.914345 10.939697 2.141181 33 H 3.021872 2.719778 4.205536 9.465244 2.158578 34 H 3.983163 3.302076 3.914871 11.045191 2.200462 35 H 2.745700 5.332776 7.092706 9.261805 2.808155 36 H 4.029908 5.488409 6.788944 11.017035 2.767011 37 H 3.216611 6.408051 7.849735 10.085606 3.494075 38 H 3.793330 2.056056 4.155113 9.725337 1.936520 39 H 5.212226 3.584643 4.916237 11.443649 2.722620 40 H 7.580829 5.773858 5.178969 15.045209 4.715652 41 H 7.524697 5.210721 5.614643 13.910559 4.717539 42 H 6.390494 3.226154 2.154151 13.049838 3.916045 43 H 3.357917 7.318863 8.665000 7.727043 5.768931 44 H 7.261548 2.101834 2.150317 12.339751 4.910936 45 H 4.091771 8.458385 10.125612 5.636078 7.098649 46 H 2.465309 5.913300 8.071620 5.653777 4.793320 47 H 5.842041 9.910694 11.762660 3.486958 8.898062 48 H 4.859228 7.871178 10.070637 3.488244 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545274 3.662698 1.395439 3.581497 4.887162 18 C 3.670317 4.413638 5.877777 4.268771 2.216169 19 C 4.441950 4.372847 2.449436 4.864486 5.826598 20 C 4.719821 4.818158 2.436562 4.643403 6.142645 21 C 4.797960 2.528503 3.431329 6.004333 5.389251 22 C 3.914220 4.497982 6.158666 4.777196 2.434920 23 C 5.055959 5.075970 2.789396 5.168411 6.510606 24 C 4.938172 5.557751 7.015994 5.309530 3.584436 25 C 5.598194 3.472856 4.011132 6.515057 6.178059 26 C 6.158351 6.705457 8.313999 6.566658 4.720267 27 C 5.220260 5.804081 7.018266 5.359176 4.124492 28 C 7.352377 7.842398 9.418106 7.639647 5.970767 29 C 6.583367 7.084651 8.291879 6.625568 5.510187 30 C 7.534127 8.007005 9.407916 7.664505 6.299916 31 C 8.917968 9.344201 10.716221 8.976316 7.720202 32 H 1.095213 2.810897 2.639340 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638502 34 H 2.721006 1.089966 2.898344 4.204260 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761481 3.748617 39 H 3.728865 3.918108 2.132587 3.568121 4.905855 40 H 5.161322 5.044254 3.425975 5.658813 6.477103 41 H 5.600206 5.738214 3.423518 5.337432 6.997304 42 H 4.941257 2.861603 3.750800 6.231778 5.522242 43 H 4.949314 5.355860 7.154966 5.826329 3.494613 44 H 6.457978 4.455881 4.798657 7.242037 7.036865 45 H 6.334397 6.879534 8.581731 6.861470 4.839886 46 H 4.573004 5.191771 6.164978 4.615501 3.722029 47 H 8.290736 8.752519 10.406923 8.609139 6.866847 48 H 7.054397 7.520011 8.542401 6.965626 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398098 4.190184 6.857572 4.126812 4.810247 22 C 6.645749 7.245281 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744995 1.475048 9.253364 9.116282 25 C 4.530512 4.160752 7.376262 5.128551 4.793545 26 C 9.120740 9.105979 2.508359 10.482702 10.472966 27 C 8.091308 7.513280 2.483405 9.388926 8.886506 28 C 10.315657 10.099421 3.779040 11.669334 11.478151 29 C 9.414269 8.684326 3.762842 10.693715 10.045169 30 C 10.446905 9.911032 4.266838 11.764980 11.284589 31 C 11.800693 11.136590 5.705032 13.103474 12.499014 32 H 2.764788 3.838770 4.315548 3.982447 4.802746 33 H 4.122619 4.471436 3.646393 5.449181 5.723259 34 H 2.942623 4.212123 4.664339 4.231381 5.212360 35 H 4.562684 3.779963 4.065108 5.580953 4.942159 36 H 3.396570 2.952235 5.333822 4.171885 3.800945 37 H 4.583018 4.585392 4.292712 5.540184 5.537583 38 H 3.965332 2.860469 4.912204 5.016834 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330062 4.696276 7.080706 3.993449 5.207712 43 H 7.560502 8.280085 2.212982 8.906813 9.541345 44 H 5.404991 4.680723 8.118813 5.875278 5.197057 45 H 9.245221 9.498286 2.735606 10.610026 10.839688 46 H 7.320710 6.546653 2.670843 8.573785 7.909268 47 H 11.252722 11.133499 4.656008 12.615137 12.510774 48 H 9.752987 8.767697 4.633069 10.977094 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758944 8.821417 0.000000 24 C 7.918228 2.537393 9.766435 0.000000 25 C 2.090236 7.695719 5.221099 8.150192 0.000000 26 C 9.003332 3.025036 11.070238 1.401045 9.316715 27 C 8.078608 3.766075 9.710875 1.400617 7.961543 28 C 10.076478 4.406672 12.172458 2.421670 10.187067 29 C 9.257064 4.947784 10.945541 2.421382 8.959836 30 C 10.190557 5.204646 12.115775 2.791944 10.024415 31 C 11.451338 6.618714 13.392893 4.230154 11.141249 32 H 4.771640 4.231917 4.832353 5.696926 5.925470 33 H 3.247463 3.810830 6.103123 4.673976 3.887819 34 H 2.644020 4.430033 5.190938 5.953014 4.134143 35 H 6.319815 4.864810 5.706901 4.855061 6.508472 36 H 5.987923 5.799206 4.310916 6.371330 6.459718 37 H 6.876795 4.681367 5.933976 5.332525 7.535315 38 H 3.771932 5.618760 5.064299 5.613405 3.253624 39 H 4.686734 7.215976 3.373129 7.353768 4.248607 40 H 4.576609 8.516309 2.162656 9.981157 5.824608 41 H 5.648954 9.387089 2.140922 9.782585 5.311069 42 H 1.081176 6.848202 4.882660 8.255977 3.151150 43 H 7.545283 1.079838 9.791165 2.941995 8.480729 44 H 3.134362 8.546866 5.754866 8.764141 1.080414 45 H 9.151735 2.730050 11.315508 2.161486 9.687309 46 H 7.431224 4.028051 8.798806 2.145880 7.197873 47 H 10.952611 5.071800 13.167733 3.406368 11.125325 48 H 9.584117 5.889882 11.097358 3.406282 9.060917 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806703 6.148988 8.075958 7.527904 8.390402 33 H 5.777826 4.945388 6.873902 6.188597 7.049727 34 H 6.985787 6.416514 8.216159 7.736873 8.546344 35 H 6.174896 4.652182 7.114094 5.834919 6.967782 36 H 7.647709 6.341381 8.703464 7.575801 8.671486 37 H 6.463146 5.534431 7.556044 6.774783 7.691210 38 H 6.953302 5.251501 7.813084 6.339530 7.545549 39 H 8.744634 6.943000 9.630142 8.022096 9.308765 40 H 11.152237 10.223578 12.387280 11.555191 12.571281 41 H 11.163648 9.422913 12.095393 10.502768 11.794635 42 H 9.271263 8.578440 10.424437 9.811913 10.669314 43 H 2.918955 4.303489 4.249725 5.302160 5.278859 44 H 9.937153 8.431412 10.706451 9.320310 10.423650 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374535 3.334603 0.000000 34 H 9.924502 2.566978 1.782948 0.000000 35 H 8.216356 3.061722 4.256662 4.694777 0.000000 36 H 9.955444 2.505353 4.743358 4.526531 1.777876 37 H 9.003807 2.489528 4.906079 4.832812 1.774883 38 H 8.724919 4.038435 2.560075 3.504351 3.444076 39 H 10.465611 4.291171 4.512846 4.671385 3.443190 40 H 13.936262 4.519374 6.127594 4.697640 6.468638 41 H 12.945121 5.776032 6.578455 6.220294 5.492445 42 H 11.977020 4.679784 3.639203 2.536351 6.705825 43 H 6.621326 5.168724 4.626637 5.191919 5.927367 44 H 11.452008 6.865451 4.777050 5.185850 7.122929 45 H 4.587883 6.828341 5.988012 6.993145 6.630809 46 H 4.602632 5.585724 4.437719 5.914303 3.810947 47 H 2.673017 8.952838 7.771416 9.058210 8.129108 48 H 2.673021 8.063402 6.671911 8.275770 6.063568 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797243 0.000000 39 H 3.077616 4.621769 2.399866 0.000000 40 H 4.995298 6.212453 5.991677 4.955479 0.000000 41 H 4.453608 6.224422 4.735085 2.503623 4.296627 42 H 6.210645 6.993531 4.582497 5.349883 4.205968 43 H 6.844189 5.659184 6.596725 8.270926 9.355823 44 H 7.145226 8.296219 3.771415 4.611073 6.599765 45 H 7.949048 6.662847 7.476483 9.249032 11.191681 46 H 5.522644 4.943101 4.327238 5.919789 9.460115 47 H 9.684762 8.462142 8.848602 10.690276 13.295989 48 H 7.829878 7.198159 6.429657 8.000170 11.895210 41 42 43 44 45 41 H 0.000000 42 H 6.132298 0.000000 43 H 10.429066 7.498161 0.000000 44 H 5.515664 4.167305 9.335144 0.000000 45 H 11.601649 9.297557 2.271412 10.387042 0.000000 46 H 8.400222 7.998527 4.771079 7.636458 4.294261 47 H 13.148882 11.253796 4.707468 11.655031 2.462723 48 H 10.447390 10.229916 6.321826 9.306488 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462191878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1345 233. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000100 -0.000001947 -0.000001784 2 9 0.000000195 -0.000002473 -0.000000566 3 9 -0.000000189 0.000001244 -0.000000318 4 8 0.000000063 0.000001227 0.000000539 5 7 0.000000269 -0.000000878 0.000003095 6 7 0.000000032 0.000000420 -0.000001501 7 7 -0.000001152 -0.000000572 0.000003178 8 7 -0.000000833 -0.000001613 0.000004095 9 7 -0.000000163 0.000002734 0.000000069 10 6 0.000000017 -0.000000062 0.000000194 11 6 0.000000168 -0.000000552 -0.000001621 12 6 0.000000181 -0.000001400 0.000001437 13 6 -0.000000115 0.000000346 -0.000000210 14 6 0.000000065 0.000001029 -0.000002851 15 6 0.000000284 -0.000002087 -0.000001606 16 6 0.000000076 -0.000000816 -0.000000303 17 6 -0.000000222 0.000001886 0.000000194 18 6 0.000000116 -0.000000781 -0.000001288 19 6 -0.000000017 -0.000000657 -0.000000488 20 6 -0.000000241 0.000002265 0.000000161 21 6 0.000000315 -0.000002149 0.000003488 22 6 0.000000513 -0.000003653 -0.000001576 23 6 0.000000146 0.000000947 -0.000000183 24 6 -0.000000029 -0.000000111 -0.000001100 25 6 0.000000455 0.000001258 0.000005539 26 6 0.000000173 -0.000001221 -0.000001117 27 6 -0.000000146 0.000001297 -0.000000457 28 6 0.000000227 -0.000000327 -0.000000888 29 6 -0.000000272 0.000002106 -0.000000289 30 6 -0.000000092 0.000001223 -0.000000388 31 6 -0.000000181 0.000002148 -0.000000146 32 1 0.000000297 -0.000001329 -0.000002144 33 1 0.000000074 -0.000001464 0.000001581 34 1 0.000000244 -0.000002614 0.000000771 35 1 -0.000000024 0.000001984 -0.000002421 36 1 0.000000095 0.000001498 -0.000002874 37 1 0.000000192 0.000000711 -0.000004029 38 1 -0.000000306 0.000001563 0.000001734 39 1 -0.000000295 0.000002870 0.000000472 40 1 0.000000204 -0.000001616 -0.000000675 41 1 -0.000000324 0.000003443 0.000000308 42 1 0.000000098 -0.000003102 0.000002957 43 1 0.000000453 -0.000003766 -0.000001662 44 1 -0.000000487 0.000001033 0.000005732 45 1 0.000000333 -0.000002365 -0.000001805 46 1 -0.000000138 0.000001948 -0.000000303 47 1 0.000000183 -0.000000979 -0.000001169 48 1 -0.000000339 0.000003353 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005732 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000133 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= 2.41D-11 DEPred=-4.54D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.96857658D-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= 2.52095620D-03 Quartic linear search produced a step of -0.64818. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 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1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.091325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560134 2.612006 2 9 0 -3.552213 -0.911028 1.745663 3 9 0 -6.943072 -0.983050 -1.477808 4 8 0 -0.785009 0.298133 -1.230229 5 7 0 -2.192987 2.003646 0.779014 6 7 0 1.566532 -1.041454 0.239809 7 7 0 -1.985879 2.739945 -0.332043 8 7 0 -3.815948 3.469112 0.763768 9 7 0 8.688777 0.796580 -1.724859 10 6 0 -1.505401 -0.183542 -0.122289 11 6 0 -0.868995 -1.543427 0.285289 12 6 0 -1.379015 0.831677 1.039054 13 6 0 -2.976900 -0.398786 -0.489386 14 6 0 -0.780942 -2.493036 -0.912052 15 6 0 0.495679 -1.356660 0.897392 16 6 0 -3.934028 -0.757212 0.457709 17 6 0 -3.423579 -0.245659 -1.802505 18 6 0 2.664846 -0.936500 1.069395 19 6 0 -5.270648 -0.959325 0.161962 20 6 0 -4.756598 -0.439921 -2.153063 21 6 0 -3.293479 2.441136 1.410260 22 6 0 2.410087 -1.179603 2.391558 23 6 0 -5.655595 -0.793383 -1.159922 24 6 0 3.969122 -0.574430 0.483276 25 6 0 -2.982716 3.607688 -0.296101 26 6 0 5.153934 -0.668085 1.225150 27 6 0 4.027193 -0.127038 -0.842693 28 6 0 6.370081 -0.314342 0.662820 29 6 0 5.239208 0.227684 -1.415824 30 6 0 6.414216 0.136002 -0.662040 31 6 0 7.674197 0.501953 -1.251090 32 1 0 -1.523721 -1.975472 1.049593 33 1 0 -0.333122 1.138596 1.117538 34 1 0 -1.706391 0.406860 1.987939 35 1 0 -0.117202 -2.072668 -1.668200 36 1 0 -1.769028 -2.648664 -1.351122 37 1 0 -0.384582 -3.459316 -0.593062 38 1 0 -1.019293 1.235608 -1.346961 39 1 0 -2.698134 0.024339 -2.560903 40 1 0 -5.980149 -1.232959 0.932570 41 1 0 -5.100869 -0.322031 -3.173290 42 1 0 -3.660542 1.989042 2.321204 43 1 0 3.088548 -1.148510 3.231065 44 1 0 -3.105061 4.364406 -1.057482 45 1 0 5.132291 -1.031834 2.246750 46 1 0 3.108893 -0.059881 -1.414103 47 1 0 7.285560 -0.389894 1.238608 48 1 0 5.282078 0.576253 -2.441588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972938 3.358158 6.047884 2.988015 0.000000 6 N 2.561387 5.337242 8.681415 3.079814 4.867993 7 N 5.886517 4.483288 6.304540 2.865531 1.348880 8 N 7.040628 4.496588 5.884327 4.818476 2.186739 9 N 9.346852 12.837534 15.734765 9.499776 11.231170 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119660 6.349562 2.386460 3.818173 12 C 3.568449 2.873866 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152847 6.369613 2.809248 5.007366 15 C 1.745486 4.159757 7.817684 2.984171 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216642 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253784 9.939945 4.325979 5.685712 19 C 6.529118 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815138 3.378822 5.778019 4.225762 1.341996 22 C 1.715946 6.003193 10.123843 5.050711 5.824230 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633963 11.094539 5.128278 6.686219 25 C 7.007673 4.991184 6.177032 4.081135 2.086264 26 C 4.701166 8.725075 12.399303 6.498731 7.830353 27 C 4.971839 8.047460 11.021925 4.846467 6.772029 28 C 6.076209 9.999024 13.500722 7.426579 8.872018 29 C 6.289648 9.411735 12.242453 6.027488 7.950402 30 C 6.757452 10.306455 13.428883 7.223432 8.924611 31 C 8.191465 11.705097 14.694256 8.461687 10.185171 32 H 2.791067 2.394229 6.061519 3.303417 4.044070 33 H 3.269998 3.867564 7.411386 2.534283 2.078944 34 H 3.209287 2.280917 6.431646 3.349234 2.061067 35 H 4.397433 4.980278 6.914913 2.501696 5.187878 36 H 4.821214 3.973563 5.437007 3.109103 5.134316 37 H 3.894859 4.690127 7.066007 3.832069 5.915816 38 H 5.159955 4.537406 6.326983 0.973331 2.547001 39 H 6.416322 4.488972 4.495267 2.346423 3.915083 40 H 6.945647 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430033 42 H 5.669825 2.958613 5.834452 4.872426 2.128915 43 H 2.452486 6.809003 11.083062 6.082793 6.621423 44 H 7.964800 5.990641 6.595626 4.684769 3.126946 45 H 4.427669 8.699786 12.636815 6.990897 8.063999 46 H 4.900801 7.421517 10.094469 3.914647 6.097364 47 H 6.778662 10.862136 14.497749 8.467741 9.786885 48 H 7.115444 9.888871 12.361819 6.193084 8.263554 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939145 13.027043 0.000000 10 C 3.209969 2.970123 4.411984 10.365816 0.000000 11 C 2.487135 4.469430 5.834297 10.043274 1.555769 12 C 3.581013 2.426866 3.601457 10.440349 1.547696 13 C 4.646238 3.295225 4.151509 11.791664 1.531796 14 C 2.990737 5.401145 6.896871 10.057724 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512208 4.080331 4.239036 12.903995 2.561977 17 C 5.450279 3.625337 4.532022 12.157362 2.550762 18 C 1.380407 6.091758 7.842418 6.862884 4.402047 19 C 6.838117 4.971756 4.699934 14.195382 3.854831 20 C 6.787462 4.593968 4.967219 13.508901 3.841881 21 C 6.092462 2.198801 1.321991 12.494319 3.526310 22 C 2.315317 6.488865 7.938750 7.763513 4.758425 23 C 7.360700 5.161067 5.025311 14.443274 4.321192 24 C 2.459640 6.863808 8.777028 5.388012 5.521767 25 C 6.526667 1.322102 1.355286 12.089973 4.072603 26 C 3.738951 8.063277 9.888784 4.831451 6.811543 27 C 2.839510 6.681121 8.776552 4.833390 5.579585 28 C 4.876649 8.952122 10.866457 3.508777 7.915600 29 C 4.223788 7.725796 9.861710 3.509797 6.879833 30 C 5.069494 8.800626 10.853516 2.596069 7.944418 31 C 6.473673 9.958429 12.036906 1.157859 9.274109 32 H 3.328334 4.935348 5.914346 10.939698 2.141181 33 H 3.021872 2.719781 4.205536 9.465245 2.158579 34 H 3.983164 3.302077 3.914870 11.045192 2.200462 35 H 2.745698 5.332777 7.092708 9.261806 2.808155 36 H 4.029907 5.488410 6.788948 11.017036 2.767012 37 H 3.216610 6.408051 7.849737 10.085607 3.494075 38 H 3.793328 2.056059 4.155117 9.725337 1.936520 39 H 5.212224 3.584639 4.916238 11.443647 2.722620 40 H 7.580830 5.773855 5.178970 15.045210 4.715652 41 H 7.524696 5.210714 5.614642 13.910557 4.717539 42 H 6.390494 3.226154 2.154151 13.049838 3.916046 43 H 3.357917 7.318854 8.664990 7.727039 5.768927 44 H 7.261548 2.101834 2.150317 12.339749 4.910940 45 H 4.091765 8.458417 10.125647 5.636078 7.098655 46 H 2.465317 5.913255 8.071576 5.653778 4.793307 47 H 5.842038 9.910722 11.762690 3.486958 8.898069 48 H 4.859233 7.871146 10.070601 3.488244 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491655 17 C 3.545276 3.662698 1.395439 3.581499 4.887162 18 C 3.670316 4.413636 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719823 4.818157 2.436562 4.643406 6.142646 21 C 4.797960 2.528503 3.431331 6.004334 5.389249 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055960 5.075969 2.789396 5.168414 6.510607 24 C 4.938171 5.557750 7.015993 5.309529 3.584436 25 C 5.598197 3.472857 4.011137 6.515062 6.178059 26 C 6.158347 6.705470 8.314001 6.566645 4.720264 27 C 5.220264 5.804066 7.018261 5.359190 4.124494 28 C 7.352374 7.842410 9.418109 7.639637 5.970766 29 C 6.583371 7.084639 8.291875 6.625580 5.510189 30 C 7.534128 8.007005 9.407916 7.664506 6.299916 31 C 8.917969 9.344202 10.716221 8.976317 7.720202 32 H 1.095212 2.810896 2.639342 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721005 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761481 3.748615 39 H 3.728866 3.918107 2.132587 3.568124 4.905854 40 H 5.161323 5.044254 3.425975 5.658814 6.477105 41 H 5.600208 5.738213 3.423518 5.337436 6.997304 42 H 4.941257 2.861602 3.750801 6.231778 5.522240 43 H 4.949314 5.355853 7.154964 5.826330 3.494614 44 H 6.457981 4.455882 4.798662 7.242043 7.036865 45 H 6.334390 6.879556 8.581735 6.861448 4.839880 46 H 4.573012 5.191741 6.164969 4.615530 3.722034 47 H 8.290732 8.752538 10.406928 8.609123 6.866844 48 H 7.054403 7.519991 8.542395 6.965646 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767126 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398100 4.190185 6.857569 4.126812 4.810246 22 C 6.645749 7.245279 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905305 7.744993 1.475048 9.253364 9.116280 25 C 4.530516 4.160756 7.376258 5.128554 4.793548 26 C 9.120743 9.105979 2.508358 10.482705 10.472966 27 C 8.091304 7.513275 2.483405 9.388923 8.886503 28 C 10.315661 10.099421 3.779040 11.669337 11.478151 29 C 9.414267 8.684322 3.762842 10.693713 10.045166 30 C 10.446905 9.911031 4.266838 11.764981 11.284587 31 C 11.800694 11.136588 5.705032 13.103475 12.499013 32 H 2.764790 3.838773 4.315548 3.982450 4.802750 33 H 4.122620 4.471436 3.646389 5.449181 5.723258 34 H 2.942623 4.212122 4.664339 4.231381 5.212359 35 H 4.562683 3.779964 4.065107 5.580953 4.942160 36 H 3.396569 2.952239 5.333822 4.171886 3.800950 37 H 4.583019 4.585395 4.292712 5.540186 5.537587 38 H 3.965331 2.860465 4.912200 5.016832 4.174284 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330063 4.696277 7.080703 3.993450 5.207712 43 H 7.560502 8.280082 2.212981 8.906815 9.541344 44 H 5.404995 4.680728 8.118809 5.875281 5.197060 45 H 9.245227 9.498286 2.735605 10.610030 10.839687 46 H 7.320703 6.546645 2.670843 8.573780 7.909263 47 H 11.252728 11.133500 4.656008 12.615141 12.510775 48 H 9.752982 8.767692 4.633069 10.977090 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758943 8.821417 0.000000 24 C 7.918227 2.537393 9.766434 0.000000 25 C 2.090236 7.695712 5.221101 8.150190 0.000000 26 C 9.003350 3.025037 11.070239 1.401045 9.316733 27 C 8.078586 3.766072 9.710872 1.400616 7.961518 28 C 10.076494 4.406672 12.172459 2.421670 10.187083 29 C 9.257045 4.947781 10.945538 2.421382 8.959813 30 C 10.190556 5.204644 12.115774 2.791943 10.024413 31 C 11.451338 6.618712 13.392892 4.230154 11.141247 32 H 4.771640 4.231917 4.832357 5.696926 5.925473 33 H 3.247463 3.810822 6.103122 4.673975 3.887819 34 H 2.644019 4.430030 5.190937 5.953015 4.134143 35 H 6.319816 4.864811 5.706901 4.855060 6.508477 36 H 5.987924 5.799206 4.310919 6.371329 6.459725 37 H 6.876796 4.681370 5.933979 5.332524 7.535319 38 H 3.771935 5.618755 5.064296 5.613402 3.253629 39 H 4.686734 7.215972 3.373129 7.353764 4.248612 40 H 4.576609 8.516311 2.162656 9.981158 5.824611 41 H 5.648953 9.387088 2.140922 9.782583 5.311071 42 H 1.081176 6.848196 4.882660 8.255976 3.151150 43 H 7.545274 1.079838 9.791166 2.941993 8.480717 44 H 3.134362 8.546858 5.754869 8.764138 1.080414 45 H 9.151767 2.730054 11.315509 2.161485 9.687342 46 H 7.431184 4.028047 8.798801 2.145881 7.197826 47 H 10.952638 5.071802 13.167735 3.406368 11.125353 48 H 9.584086 5.889878 11.097354 3.406282 9.060879 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777842 4.945369 6.873916 6.188582 7.049728 34 H 6.985800 6.416502 8.216171 7.736864 8.546345 35 H 6.174884 4.652197 7.114084 5.834932 6.967783 36 H 7.647697 6.341394 8.703454 7.575813 8.671487 37 H 6.463128 5.534451 7.556029 6.774800 7.691211 38 H 6.953310 5.251486 7.813092 6.339518 7.545549 39 H 8.744633 6.942994 9.630141 8.022091 9.308763 40 H 11.152241 10.223576 12.387284 11.555190 12.571282 41 H 11.163647 9.422909 12.095391 10.502765 11.794633 42 H 9.271280 8.578421 10.424452 9.811897 10.669313 43 H 2.918959 4.303483 4.249726 5.302153 5.278855 44 H 9.937172 8.431385 10.706468 9.320286 10.423648 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374536 3.334601 0.000000 34 H 9.924504 2.566976 1.782948 0.000000 35 H 8.216358 3.061723 4.256663 4.694777 0.000000 36 H 9.955445 2.505353 4.743358 4.526530 1.777876 37 H 9.003808 2.489528 4.906078 4.832811 1.774883 38 H 8.724918 4.038435 2.560078 3.504352 3.444074 39 H 10.465608 4.291174 4.512846 4.671385 3.443191 40 H 13.936263 4.519377 6.127594 4.697640 6.468637 41 H 12.945119 5.776036 6.578454 6.220293 5.492446 42 H 11.977020 4.679783 3.639202 2.536350 6.705825 43 H 6.621322 5.168725 4.626627 5.191915 5.927369 44 H 11.452006 6.865454 4.777051 5.185850 7.122935 45 H 4.587883 6.828333 5.988040 6.993167 6.630787 46 H 4.602632 5.585733 4.437682 5.914280 3.810979 47 H 2.673017 8.952833 7.771438 9.058228 8.129092 48 H 2.673021 8.063408 6.671887 8.275754 6.063590 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077621 4.621772 2.399861 0.000000 40 H 4.995298 6.212455 5.991676 4.955479 0.000000 41 H 4.453614 6.224428 4.735080 2.503623 4.296627 42 H 6.210645 6.993531 4.582499 5.349884 4.205969 43 H 6.844191 5.659188 6.596719 8.270922 9.355826 44 H 7.145233 8.296224 3.771420 4.611079 6.599768 45 H 7.949027 6.662813 7.476498 9.249031 11.191686 46 H 5.522670 4.943140 4.327207 5.919781 9.460110 47 H 9.684747 8.462118 8.848616 10.690277 13.295994 48 H 7.829898 7.198187 6.429637 8.000164 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429065 7.498153 0.000000 44 H 5.515667 4.167306 9.335132 0.000000 45 H 11.601647 9.297588 2.271425 10.387075 0.000000 46 H 8.400218 7.998491 4.771071 7.636409 4.294261 47 H 13.148881 11.253821 4.707472 11.655060 2.462724 48 H 10.447387 10.229888 6.321817 9.306447 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465767268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -0.000001 -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 0.000001 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3132 1187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003135 -0.000001862 2 9 0.000000262 -0.000002405 -0.000000598 3 9 -0.000000145 0.000001241 -0.000000306 4 8 -0.000000182 0.000001419 0.000000556 5 7 -0.000000073 -0.000001186 0.000002905 6 7 0.000000020 -0.000000073 -0.000001405 7 7 -0.000000264 0.000000102 0.000003605 8 7 -0.000000108 -0.000001282 0.000004767 9 7 -0.000000346 0.000002742 0.000000157 10 6 -0.000000055 -0.000000017 0.000000058 11 6 0.000000159 -0.000000470 -0.000001685 12 6 -0.000000034 -0.000001366 0.000001244 13 6 -0.000000114 0.000000330 -0.000000013 14 6 0.000000069 0.000001030 -0.000002808 15 6 0.000000224 -0.000001069 -0.000001573 16 6 0.000000177 -0.000000849 -0.000000420 17 6 -0.000000130 0.000001874 0.000000269 18 6 0.000000161 -0.000001134 -0.000001213 19 6 0.000000089 -0.000000614 -0.000000442 20 6 -0.000000185 0.000002242 0.000000074 21 6 0.000000015 -0.000001965 0.000003397 22 6 0.000000346 -0.000002845 -0.000001525 23 6 -0.000000065 0.000000955 -0.000000166 24 6 0.000000118 -0.000000306 -0.000001032 25 6 -0.000000396 0.000000243 0.000004849 26 6 0.000000241 -0.000001078 -0.000001216 27 6 -0.000000102 0.000001282 -0.000000560 28 6 0.000000065 -0.000000352 -0.000000921 29 6 -0.000000221 0.000002106 -0.000000232 30 6 -0.000000199 0.000001248 -0.000000363 31 6 0.000000075 0.000002136 -0.000000261 32 1 0.000000261 -0.000001416 -0.000002110 33 1 0.000000050 -0.000001384 0.000001529 34 1 0.000000194 -0.000002576 0.000000817 35 1 -0.000000029 0.000001993 -0.000002387 36 1 0.000000057 0.000001490 -0.000002891 37 1 0.000000193 0.000000679 -0.000004038 38 1 -0.000000222 0.000001545 0.000001739 39 1 -0.000000306 0.000002860 0.000000441 40 1 0.000000191 -0.000001605 -0.000000700 41 1 -0.000000344 0.000003435 0.000000283 42 1 0.000000122 -0.000003097 0.000002936 43 1 0.000000441 -0.000003718 -0.000001658 44 1 -0.000000460 0.000001028 0.000005749 45 1 0.000000313 -0.000002350 -0.000001714 46 1 -0.000000181 0.000001918 -0.000000319 47 1 0.000000174 -0.000000949 -0.000001165 48 1 -0.000000320 0.000003346 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005749 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000044 Search for a local minimum. Step number 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= -9.55D-12 DEPred=-5.09D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.15567562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 0.00000 0.00000 0.00001 0.00001 -2.89203 D6 -0.81315 0.00000 0.00000 0.00001 0.00001 -0.81315 D7 1.30980 -0.00000 0.00000 0.00001 0.00001 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02100 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05514 D12 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96440 0.00000 0.00000 0.00001 0.00001 1.96440 D14 -2.24265 0.00000 0.00000 0.00001 0.00001 -2.24265 D15 -0.17232 0.00000 0.00000 0.00001 0.00001 -0.17231 D16 -0.02049 -0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 -0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00001 0.00001 -0.91946 D31 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D32 -3.00159 0.00000 0.00000 0.00001 0.00001 -3.00158 D33 -2.98548 0.00000 0.00000 0.00001 0.00001 -2.98547 D34 -0.83433 0.00000 0.00000 0.00001 0.00001 -0.83432 D35 1.21558 0.00000 0.00000 0.00001 0.00001 1.21559 D36 1.17444 0.00000 0.00000 0.00001 0.00001 1.17445 D37 -2.95760 0.00000 0.00000 0.00001 0.00001 -2.95759 D38 -0.90768 0.00000 0.00000 0.00001 0.00001 -0.90767 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21127 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05886 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86226 0.00000 0.00000 0.00001 0.00001 1.86227 D64 -1.28021 0.00000 0.00000 0.00001 0.00001 -1.28020 D65 -2.25864 0.00000 0.00000 0.00001 0.00001 -2.25863 D66 0.88208 0.00000 0.00000 0.00001 0.00001 0.88209 D67 -0.17269 0.00000 0.00000 0.00001 0.00001 -0.17268 D68 2.96802 0.00000 0.00000 0.00001 0.00001 2.96803 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95430 -0.00000 0.00000 -0.00004 -0.00004 -2.95433 D90 0.18747 -0.00000 0.00000 -0.00003 -0.00003 0.18744 D91 0.19618 -0.00000 0.00000 -0.00003 -0.00003 0.19614 D92 -2.94524 -0.00000 0.00000 -0.00003 -0.00003 -2.94527 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000026 0.000004 NO Predicted change in Energy=-1.383653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560174 2.611992 2 9 0 -3.552201 -0.911021 1.745669 3 9 0 -6.943087 -0.983029 -1.477774 4 8 0 -0.785016 0.298119 -1.230247 5 7 0 -2.192967 2.003642 0.779004 6 7 0 1.566528 -1.041461 0.239803 7 7 0 -1.985863 2.739937 -0.332057 8 7 0 -3.815914 3.469122 0.763770 9 7 0 8.688769 0.796625 -1.724833 10 6 0 -1.505401 -0.183551 -0.122301 11 6 0 -0.868999 -1.543439 0.285273 12 6 0 -1.379000 0.831668 1.039040 13 6 0 -2.976904 -0.398788 -0.489386 14 6 0 -0.780947 -2.493043 -0.912071 15 6 0 0.495675 -1.356678 0.897380 16 6 0 -3.934026 -0.757206 0.457718 17 6 0 -3.423592 -0.245662 -1.802502 18 6 0 2.664841 -0.936514 1.069392 19 6 0 -5.270650 -0.959311 0.161982 20 6 0 -4.756615 -0.439917 -2.153048 21 6 0 -3.293448 2.441143 1.410260 22 6 0 2.410080 -1.179635 2.391551 23 6 0 -5.655607 -0.793370 -1.159899 24 6 0 3.969116 -0.574432 0.483279 25 6 0 -2.982692 3.607689 -0.296107 26 6 0 5.153922 -0.668053 1.225166 27 6 0 4.027192 -0.127063 -0.842698 28 6 0 6.370069 -0.314299 0.662842 29 6 0 5.239208 0.227670 -1.415823 30 6 0 6.414209 0.136022 -0.662026 31 6 0 7.674189 0.501986 -1.251069 32 1 0 -1.523727 -1.975485 1.049575 33 1 0 -0.333105 1.138582 1.117516 34 1 0 -1.706372 0.406855 1.987927 35 1 0 -0.117201 -2.072675 -1.668215 36 1 0 -1.769032 -2.648664 -1.351144 37 1 0 -0.384592 -3.459327 -0.593084 38 1 0 -1.019290 1.235596 -1.346975 39 1 0 -2.698151 0.024330 -2.560906 40 1 0 -5.980146 -1.232939 0.932597 41 1 0 -5.100894 -0.322026 -3.173273 42 1 0 -3.660506 1.989055 2.321208 43 1 0 3.088540 -1.148552 3.231060 44 1 0 -3.105038 4.364407 -1.057489 45 1 0 5.132276 -1.031783 2.246773 46 1 0 3.108897 -0.059932 -1.414118 47 1 0 7.285544 -0.389823 1.238641 48 1 0 5.282081 0.576222 -2.441593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437713 0.000000 3 F 8.732991 4.679090 0.000000 4 O 4.536163 4.239742 6.294796 0.000000 5 N 4.972946 3.358157 6.047884 2.988013 0.000000 6 N 2.561387 5.337231 8.681419 3.079818 4.867976 7 N 5.886530 4.483286 6.304539 2.865528 1.348881 8 N 7.040634 4.496591 5.884333 4.818476 2.186738 9 N 9.346853 12.837515 15.734775 9.499775 11.231129 10 C 3.803263 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119661 6.349562 2.386460 3.818173 12 C 3.568457 2.873864 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954427 4.152858 6.369626 2.809242 5.007366 15 C 1.745486 4.159748 7.817682 2.984179 4.305178 16 C 5.219129 1.352134 3.584909 3.725481 3.279755 17 C 6.216642 3.612307 3.610541 2.754134 3.638403 18 C 2.535675 6.253768 9.939945 4.325988 5.685696 19 C 6.529106 2.337405 2.342309 4.862134 4.316473 20 C 7.368807 4.107621 2.351941 4.143653 4.597847 21 C 5.815142 3.378825 5.778024 4.225762 1.341996 22 C 1.715946 6.003175 10.123837 5.050724 5.824225 23 C 7.474321 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633946 11.094542 5.128283 6.686194 25 C 7.007684 4.991186 6.177035 4.081134 2.086264 26 C 4.701166 8.725053 12.399304 6.498733 7.830312 27 C 4.971841 8.047449 11.021934 4.846475 6.772015 28 C 6.076208 9.999002 13.500724 7.426579 8.871974 29 C 6.289649 9.411722 12.242464 6.027493 7.950381 30 C 6.757452 10.306437 13.428890 7.223434 8.924576 31 C 8.191466 11.705079 14.694266 8.461687 10.185133 32 H 2.791065 2.394230 6.061512 3.303417 4.044075 33 H 3.270014 3.867562 7.411385 2.534284 2.078943 34 H 3.209288 2.280914 6.431644 3.349234 2.061067 35 H 4.397429 4.980288 6.914934 2.501691 5.187875 36 H 4.821211 3.973581 5.437023 3.109089 5.134316 37 H 3.894853 4.690136 7.066017 3.832065 5.915816 38 H 5.159967 4.537406 6.326988 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346423 3.915084 40 H 6.945631 2.580627 2.607604 5.831930 4.984152 41 H 8.321790 5.190506 2.589462 4.773545 5.430034 42 H 5.669824 2.958618 5.834457 4.872427 2.128915 43 H 2.452485 6.808983 11.083053 6.082808 6.621421 44 H 7.964812 5.990642 6.595629 4.684767 3.126947 45 H 4.427669 8.699760 12.636812 6.990898 8.063952 46 H 4.900803 7.421512 10.094481 3.914661 6.097367 47 H 6.778661 10.862110 14.497749 8.467739 9.786833 48 H 7.115445 9.888862 12.361834 6.193090 8.263541 6 7 8 9 10 6 N 0.000000 7 N 5.219720 0.000000 8 N 7.042059 2.254249 0.000000 9 N 7.613453 10.939107 13.026991 0.000000 10 C 3.209965 2.970122 4.411986 10.365807 0.000000 11 C 2.487135 4.469428 5.834299 10.043274 1.555769 12 C 3.580995 2.426866 3.601457 10.440316 1.547696 13 C 4.646237 3.295225 4.151514 11.791661 1.531797 14 C 2.990743 5.401140 6.896875 10.057734 2.546040 15 C 1.295568 4.944876 6.472712 8.867892 2.533827 16 C 5.512204 4.080330 4.239041 12.903987 2.561977 17 C 5.450285 3.625337 4.532029 12.157372 2.550762 18 C 1.380407 6.091748 7.842399 6.862884 4.402045 19 C 6.838115 4.971754 4.699939 14.195379 3.854831 20 C 6.787468 4.593968 4.967225 13.508914 3.841881 21 C 6.092444 2.198801 1.321991 12.494270 3.526313 22 C 2.315317 6.488867 7.938742 7.763514 4.758427 23 C 7.360703 5.161066 5.025317 14.443281 4.321192 24 C 2.459640 6.863788 8.776999 5.388013 5.521762 25 C 6.526653 1.322102 1.355286 12.089927 4.072604 26 C 3.738953 8.063242 9.888735 4.831451 6.811534 27 C 2.839507 6.681113 8.776537 4.833390 5.579583 28 C 4.876651 8.952082 10.866403 3.508777 7.915590 29 C 4.223785 7.725780 9.861687 3.509797 6.879829 30 C 5.069495 8.800595 10.853473 2.596070 7.944410 31 C 6.473674 9.958394 12.036858 1.157859 9.274101 32 H 3.328335 4.935350 5.914352 10.939699 2.141181 33 H 3.021849 2.719781 4.205534 9.465204 2.158579 34 H 3.983144 3.302077 3.914871 11.045156 2.200462 35 H 2.745702 5.332771 7.092711 9.261815 2.808155 36 H 4.029910 5.488404 6.788954 11.017045 2.767009 37 H 3.216620 6.408048 7.849741 10.085627 3.494074 38 H 3.793324 2.056055 4.155116 9.725322 1.936520 39 H 5.212232 3.584640 4.916244 11.443663 2.722620 40 H 7.580826 5.773853 5.178974 15.045203 4.715651 41 H 7.524705 5.210714 5.614649 13.910578 4.717539 42 H 6.390475 3.226154 2.154150 13.049787 3.916049 43 H 3.357917 7.318860 8.664983 7.727041 5.768929 44 H 7.261536 2.101835 2.150317 12.339705 4.910941 45 H 4.091770 8.458376 10.125589 5.636078 7.098645 46 H 2.465311 5.913265 8.071582 5.653778 4.793310 47 H 5.842041 9.910674 11.762624 3.486958 8.898057 48 H 4.859229 7.871138 10.070588 3.488244 7.212924 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901052 3.063788 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851151 4.491651 17 C 3.545275 3.662698 1.395439 3.581503 4.887164 18 C 3.670317 4.413620 5.877774 4.268774 2.216169 19 C 4.441952 4.372846 2.449436 4.864500 5.826596 20 C 4.719823 4.818157 2.436562 4.643414 6.142647 21 C 4.797963 2.528503 3.431336 6.004339 5.389244 22 C 3.914220 4.497972 6.158662 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168425 6.510606 24 C 4.938172 5.557728 7.015991 5.309536 3.584436 25 C 5.598198 3.472857 4.011141 6.515062 6.178057 26 C 6.158350 6.705437 8.313996 6.566661 4.720266 27 C 5.220261 5.804052 7.018264 5.359186 4.124492 28 C 7.352377 7.842374 9.418103 7.639653 5.970767 29 C 6.583369 7.084620 8.291877 6.625579 5.510188 30 C 7.534128 8.006976 9.407914 7.664514 6.299917 31 C 8.917969 9.344171 10.716219 8.976327 7.720203 32 H 1.095213 2.810901 2.639337 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184314 2.638495 34 H 2.721005 1.089966 2.898343 4.204261 3.024624 35 H 2.159029 4.166122 3.517021 1.090422 2.733231 36 H 2.170126 4.240026 2.695093 1.092390 3.442963 37 H 2.162588 4.697373 4.012199 1.092042 2.723507 38 H 3.226431 2.446552 2.690525 3.761476 3.748618 39 H 3.728865 3.918107 2.132587 3.568122 4.905859 40 H 5.161324 5.044252 3.425975 5.658828 6.477099 41 H 5.600208 5.738213 3.423518 5.337443 6.997307 42 H 4.941261 2.861603 3.750806 6.231787 5.522233 43 H 4.949314 5.355850 7.154962 5.826329 3.494613 44 H 6.457982 4.455882 4.798665 7.242042 7.036865 45 H 6.334396 6.879519 8.581728 6.861470 4.839885 46 H 4.573006 5.191739 6.164977 4.615514 3.722030 47 H 8.290736 8.752497 10.406920 8.609144 6.866846 48 H 7.054399 7.519977 8.542399 6.965639 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629581 6.767131 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391965 8.106093 2.427626 0.000000 21 C 3.398105 4.190190 6.857549 4.126817 4.810252 22 C 6.645738 7.245282 1.368252 8.000821 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905297 7.745000 1.475048 9.253359 9.116288 25 C 4.530519 4.160761 7.376246 5.128557 4.793553 26 C 9.120731 9.105984 2.508359 10.482695 10.472971 27 C 8.091301 7.513286 2.483405 9.388924 8.886516 28 C 10.315649 10.099427 3.779041 11.669329 11.478158 29 C 9.414263 8.684334 3.762843 10.693713 10.045180 30 C 10.446897 9.911040 4.266838 11.764977 11.284599 31 C 11.800686 11.136598 5.705032 13.103472 12.499026 32 H 2.764786 3.838765 4.315548 3.982444 4.802742 33 H 4.122618 4.471437 3.646371 5.449180 5.723259 34 H 2.942621 4.212122 4.664317 4.231378 5.212358 35 H 4.562697 3.779978 4.065109 5.580971 4.942178 36 H 3.396586 2.952239 5.333825 4.171905 3.800956 37 H 4.583026 4.585396 4.292721 5.540196 5.537591 38 H 3.965333 2.860471 4.912201 5.016835 4.174290 39 H 3.354143 1.083668 6.547058 3.872909 2.149220 40 H 2.153703 3.871879 8.651149 1.082637 3.412787 41 H 3.838627 2.167530 8.870425 3.399835 1.083183 42 H 3.330069 4.696283 7.080679 3.993456 5.207718 43 H 7.560490 8.280085 2.212982 8.906801 9.541343 44 H 5.404997 4.680732 8.118799 5.875284 5.197064 45 H 9.245212 9.498289 2.735605 10.610018 10.839691 46 H 7.320706 6.546660 2.670844 8.573785 7.909279 47 H 11.252713 11.133504 4.656008 12.615130 12.510781 48 H 9.752982 8.767706 4.633069 10.977094 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.826654 0.000000 23 C 4.758948 8.821412 0.000000 24 C 7.918197 2.537393 9.766436 0.000000 25 C 2.090236 7.695711 5.221105 8.150167 0.000000 26 C 9.003301 3.025035 11.070238 1.401045 9.316691 27 C 8.078569 3.766075 9.710879 1.400617 7.961508 28 C 10.076441 4.406671 12.172460 2.421670 10.187036 29 C 9.257020 4.947784 10.945547 2.421382 8.959795 30 C 10.190514 5.204646 12.115780 2.791944 10.024376 31 C 11.451292 6.618714 13.392899 4.230154 11.141206 32 H 4.771647 4.231916 4.832350 5.696926 5.925477 33 H 3.247461 3.810821 6.103121 4.673947 3.887818 34 H 2.644020 4.430016 5.190935 5.952987 4.134144 35 H 6.319819 4.864810 5.706921 4.855065 6.508476 36 H 5.987933 5.799206 4.310934 6.371334 6.459724 37 H 6.876801 4.681371 5.933987 5.332537 7.535319 38 H 3.771934 5.618763 5.064300 5.613398 3.253628 39 H 4.686739 7.215981 3.373129 7.353777 4.248616 40 H 4.576613 8.516295 2.162656 9.981149 5.824613 41 H 5.648959 9.387092 2.140922 9.782595 5.311076 42 H 1.081176 6.848179 4.882666 8.255943 3.151150 43 H 7.545263 1.079838 9.791158 2.941994 8.480719 44 H 3.134362 8.546859 5.754872 8.764118 1.080414 45 H 9.151710 2.730049 11.315506 2.161486 9.687292 46 H 7.431186 4.028051 8.798812 2.145881 7.197837 47 H 10.952575 5.071799 13.167734 3.406368 11.125296 48 H 9.584070 5.889881 11.097366 3.406282 9.060870 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148989 8.075959 7.527906 8.390404 33 H 5.777801 4.945350 6.873873 6.188556 7.049691 34 H 6.985762 6.416484 8.216131 7.736841 8.546312 35 H 6.174898 4.652191 7.114098 5.834930 6.967789 36 H 7.647712 6.341389 8.703469 7.575811 8.671494 37 H 6.463156 5.534450 7.556057 6.774804 7.691228 38 H 6.953298 5.251487 7.813077 6.339515 7.545538 39 H 8.744644 6.943011 9.630152 8.022108 9.308777 40 H 11.152227 10.223573 12.387271 11.555187 12.571274 41 H 11.163658 9.422927 12.095405 10.502785 11.794650 42 H 9.271229 8.578401 10.424397 9.811869 10.669269 43 H 2.918954 4.303488 4.249724 5.302158 5.278857 44 H 9.937133 8.431379 10.706423 9.320270 10.423613 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374497 3.334608 0.000000 34 H 9.924469 2.566984 1.782948 0.000000 35 H 8.216366 3.061722 4.256652 4.694775 0.000000 36 H 9.955453 2.505354 4.743354 4.526535 1.777876 37 H 9.003827 2.489527 4.906075 4.832813 1.774883 38 H 8.724905 4.038435 2.560074 3.504350 3.444070 39 H 10.465624 4.291166 4.512847 4.671384 3.443201 40 H 13.936256 4.519373 6.127592 4.697636 6.468655 41 H 12.945139 5.776028 6.578454 6.220292 5.492464 42 H 11.976972 4.679793 3.639200 2.536351 6.705830 43 H 6.621324 5.168723 4.626629 5.191902 5.927367 44 H 11.451966 6.865457 4.777050 5.185851 7.122934 45 H 4.587883 6.828340 5.987995 6.993124 6.630807 46 H 4.602633 5.585727 4.437678 5.914273 3.810960 47 H 2.673018 8.952839 7.771390 9.058183 8.129110 48 H 2.673021 8.063404 6.671867 8.275736 6.063581 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955959 4.797239 0.000000 39 H 3.077610 4.621769 2.399868 0.000000 40 H 4.995321 6.212466 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735086 2.503623 4.296628 42 H 6.210660 6.993539 4.582498 5.349889 4.205974 43 H 6.844190 5.659187 6.596729 8.270932 9.355807 44 H 7.145230 8.296223 3.771419 4.611083 6.599770 45 H 7.949048 6.662851 7.476483 9.249040 11.191668 46 H 5.522653 4.943122 4.327220 5.919800 9.460112 47 H 9.684766 8.462154 8.848597 10.690287 13.295978 48 H 7.829889 7.198182 6.429638 8.000183 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132303 0.000000 43 H 10.429067 7.498135 0.000000 44 H 5.515672 4.167306 9.335137 0.000000 45 H 11.601656 9.297527 2.271412 10.387028 0.000000 46 H 8.400238 7.998489 4.771078 7.636423 4.294261 47 H 13.148894 11.253756 4.707467 11.655004 2.462723 48 H 10.447410 10.229870 6.321824 9.306442 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469905435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000292 -0.000002961 -0.000001866 2 9 0.000000260 -0.000002464 -0.000000533 3 9 -0.000000005 0.000001237 -0.000000284 4 8 -0.000000050 0.000001388 0.000000604 5 7 0.000000063 -0.000000873 0.000002602 6 7 0.000000212 -0.000000263 -0.000001316 7 7 -0.000000259 0.000000455 0.000003876 8 7 -0.000000367 -0.000000966 0.000004865 9 7 -0.000000068 0.000002683 -0.000000003 10 6 0.000000012 0.000000081 0.000000014 11 6 0.000000209 -0.000000572 -0.000001609 12 6 0.000000075 -0.000001380 0.000001358 13 6 0.000000166 0.000000392 -0.000000122 14 6 0.000000121 0.000001020 -0.000002834 15 6 0.000000040 -0.000001135 -0.000001522 16 6 -0.000000070 -0.000000898 -0.000000350 17 6 -0.000000271 0.000001941 0.000000144 18 6 0.000000301 -0.000000953 -0.000001468 19 6 0.000000096 -0.000000651 -0.000000405 20 6 -0.000000254 0.000002204 0.000000213 21 6 -0.000000211 -0.000002260 0.000003407 22 6 0.000000363 -0.000002777 -0.000001675 23 6 -0.000000087 0.000000946 -0.000000331 24 6 0.000000041 -0.000000279 -0.000001061 25 6 -0.000000157 -0.000000267 0.000004680 26 6 0.000000022 -0.000001146 -0.000001276 27 6 -0.000000063 0.000001276 -0.000000329 28 6 0.000000237 -0.000000374 -0.000001070 29 6 -0.000000152 0.000002161 -0.000000164 30 6 0.000000048 0.000001272 -0.000000561 31 6 -0.000000636 0.000002093 0.000000108 32 1 0.000000296 -0.000001365 -0.000002110 33 1 0.000000034 -0.000001484 0.000001536 34 1 0.000000210 -0.000002550 0.000000802 35 1 -0.000000064 0.000001976 -0.000002372 36 1 0.000000039 0.000001479 -0.000002914 37 1 0.000000176 0.000000664 -0.000004020 38 1 -0.000000341 0.000001497 0.000001693 39 1 -0.000000286 0.000002907 0.000000463 40 1 0.000000186 -0.000001624 -0.000000732 41 1 -0.000000326 0.000003431 0.000000323 42 1 0.000000089 -0.000003130 0.000002985 43 1 0.000000459 -0.000003733 -0.000001576 44 1 -0.000000440 0.000001042 0.000005785 45 1 0.000000353 -0.000002380 -0.000001754 46 1 -0.000000124 0.000002007 -0.000000260 47 1 0.000000156 -0.000001033 -0.000001205 48 1 -0.000000324 0.000003368 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005785 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000098 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= -9.09D-12 DEPred=-1.38D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.36739358D-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: 0.27277 0.72723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 0.00000 2.13308 A28 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 -0.00000 2.18020 A39 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 -0.00000 0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 -0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 0.00000 -0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 -0.00000 0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 -0.00000 0.00000 2.10339 A80 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00631 D2 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 -0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 -0.00000 -0.00000 0.00000 -0.00000 -2.89204 D6 -0.81315 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0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.223837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560153 2.612001 2 9 0 -3.552207 -0.911023 1.745667 3 9 0 -6.943079 -0.983041 -1.477791 4 8 0 -0.785012 0.298124 -1.230238 5 7 0 -2.192977 2.003645 0.779007 6 7 0 1.566530 -1.041456 0.239807 7 7 0 -1.985870 2.739941 -0.332053 8 7 0 -3.815932 3.469118 0.763763 9 7 0 8.688773 0.796603 -1.724847 10 6 0 -1.505401 -0.183547 -0.122295 11 6 0 -0.868997 -1.543433 0.285283 12 6 0 -1.379008 0.831674 1.039047 13 6 0 -2.976902 -0.398788 -0.489386 14 6 0 -0.780944 -2.493041 -0.912058 15 6 0 0.495677 -1.356667 0.897388 16 6 0 -3.934027 -0.757209 0.457715 17 6 0 -3.423585 -0.245662 -1.802503 18 6 0 2.664844 -0.936507 1.069394 19 6 0 -5.270649 -0.959319 0.161973 20 6 0 -4.756606 -0.439921 -2.153055 21 6 0 -3.293465 2.441140 1.410255 22 6 0 2.410085 -1.179619 2.391555 23 6 0 -5.655601 -0.793378 -1.159910 24 6 0 3.969119 -0.574430 0.483278 25 6 0 -2.982703 3.607688 -0.296109 26 6 0 5.153930 -0.668081 1.225154 27 6 0 4.027190 -0.127038 -0.842691 28 6 0 6.370076 -0.314332 0.662827 29 6 0 5.239206 0.227690 -1.415820 30 6 0 6.414212 0.136013 -0.662033 31 6 0 7.674193 0.501970 -1.251079 32 1 0 -1.523724 -1.975478 1.049587 33 1 0 -0.333113 1.138590 1.117526 34 1 0 -1.706382 0.406860 1.987933 35 1 0 -0.117201 -2.072674 -1.668204 36 1 0 -1.769030 -2.648666 -1.351129 37 1 0 -0.384587 -3.459323 -0.593068 38 1 0 -1.019291 1.235600 -1.346969 39 1 0 -2.698142 0.024332 -2.560904 40 1 0 -5.980148 -1.232948 0.932584 41 1 0 -5.100881 -0.322032 -3.173281 42 1 0 -3.660526 1.989051 2.321202 43 1 0 3.088546 -1.148531 3.231063 44 1 0 -3.105048 4.364406 -1.057492 45 1 0 5.132286 -1.031831 2.246754 46 1 0 3.108892 -0.059884 -1.414103 47 1 0 7.285555 -0.389880 1.238617 48 1 0 5.282076 0.576260 -2.441583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437721 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536156 4.239743 6.294796 0.000000 5 N 4.972943 3.358159 6.047884 2.988014 0.000000 6 N 2.561388 5.337237 8.681417 3.079815 4.867983 7 N 5.886525 4.483288 6.304541 2.865530 1.348881 8 N 7.040633 4.496590 5.884329 4.818476 2.186739 9 N 9.346852 12.837525 15.734770 9.499775 11.231149 10 C 3.803261 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568454 2.873866 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954428 4.152852 6.369620 2.809245 5.007366 15 C 1.745486 4.159753 7.817683 2.984174 4.305180 16 C 5.219135 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253777 9.939945 4.325983 5.685704 19 C 6.529113 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597847 21 C 5.815142 3.378824 5.778020 4.225761 1.341996 22 C 1.715946 6.003186 10.123841 5.050718 5.824230 23 C 7.474326 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633955 11.094541 5.128280 6.686206 25 C 7.007680 4.991186 6.177034 4.081134 2.086264 26 C 4.701166 8.725066 12.399304 6.498734 7.830338 27 C 4.971840 8.047453 11.021929 4.846468 6.772015 28 C 6.076208 9.999015 13.500723 7.426580 8.872000 29 C 6.289648 9.411727 12.242458 6.027488 7.950384 30 C 6.757452 10.306446 13.428886 7.223432 8.924592 31 C 8.191465 11.705089 14.694261 8.461686 10.185151 32 H 2.791066 2.394230 6.061517 3.303417 4.044073 33 H 3.270007 3.867563 7.411386 2.534284 2.078943 34 H 3.209289 2.280917 6.431645 3.349234 2.061067 35 H 4.397430 4.980283 6.914923 2.501694 5.187877 36 H 4.821212 3.973571 5.437015 3.109096 5.134316 37 H 3.894855 4.690131 7.066012 3.832067 5.915816 38 H 5.159961 4.537406 6.326986 0.973331 2.546999 39 H 6.416325 4.488972 4.495267 2.346423 3.915083 40 H 6.945640 2.580627 2.607604 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430033 42 H 5.669827 2.958615 5.834452 4.872426 2.128915 43 H 2.452486 6.808995 11.083059 6.082801 6.621425 44 H 7.964807 5.990643 6.595629 4.684768 3.126947 45 H 4.427669 8.699776 12.636814 6.990899 8.063986 46 H 4.900801 7.421512 10.094474 3.914648 6.097352 47 H 6.778661 10.862126 14.497750 8.467742 9.786867 48 H 7.115444 9.888864 12.361826 6.193083 8.263536 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613453 10.939124 13.027016 0.000000 10 C 3.209966 2.970123 4.411985 10.365812 0.000000 11 C 2.487135 4.469429 5.834298 10.043274 1.555769 12 C 3.581004 2.426866 3.601457 10.440332 1.547696 13 C 4.646237 3.295226 4.151511 11.791662 1.531796 14 C 2.990740 5.401143 6.896873 10.057730 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080332 4.239038 12.903991 2.561977 17 C 5.450281 3.625338 4.532024 12.157367 2.550762 18 C 1.380407 6.091753 7.842409 6.862884 4.402046 19 C 6.838116 4.971756 4.699936 14.195380 3.854831 20 C 6.787465 4.593969 4.967220 13.508907 3.841881 21 C 6.092453 2.198801 1.321991 12.494295 3.526311 22 C 2.315317 6.488867 7.938749 7.763513 4.758427 23 C 7.360701 5.161068 5.025313 14.443277 4.321192 24 C 2.459640 6.863797 8.777014 5.388012 5.521764 25 C 6.526658 1.322102 1.355286 12.089948 4.072604 26 C 3.738951 8.063265 9.888767 4.831451 6.811540 27 C 2.839509 6.681108 8.776536 4.833390 5.579582 28 C 4.876650 8.952106 10.866437 3.508777 7.915596 29 C 4.223787 7.725780 9.861691 3.509797 6.879829 30 C 5.069494 8.800608 10.853494 2.596070 7.944414 31 C 6.473674 9.958410 12.036881 1.157859 9.274105 32 H 3.328334 4.935350 5.914349 10.939699 2.141181 33 H 3.021860 2.719781 4.205536 9.465224 2.158579 34 H 3.983154 3.302077 3.914871 11.045174 2.200462 35 H 2.745700 5.332775 7.092709 9.261811 2.808155 36 H 4.029909 5.488408 6.788950 11.017041 2.767010 37 H 3.216616 6.408050 7.849739 10.085618 3.494075 38 H 3.793325 2.056057 4.155116 9.725329 1.936520 39 H 5.212227 3.584640 4.916240 11.443654 2.722620 40 H 7.580828 5.773856 5.178972 15.045207 4.715652 41 H 7.524700 5.210715 5.614644 13.910567 4.717539 42 H 6.390484 3.226154 2.154151 13.049813 3.916046 43 H 3.357917 7.318859 8.664990 7.727039 5.768929 44 H 7.261540 2.101835 2.150317 12.339725 4.910941 45 H 4.091766 8.458407 10.125631 5.636078 7.098652 46 H 2.465316 5.913244 8.071564 5.653778 4.793304 47 H 5.842039 9.910706 11.762668 3.486958 8.898065 48 H 4.859232 7.871128 10.070581 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851146 4.491653 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413628 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864494 5.826598 20 C 4.719823 4.818157 2.436562 4.643410 6.142647 21 C 4.797961 2.528503 3.431332 6.004335 5.389247 22 C 3.914220 4.497977 6.158664 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168420 6.510606 24 C 4.938172 5.557739 7.015992 5.309532 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178058 26 C 6.158348 6.705458 8.314000 6.566650 4.720265 27 C 5.220264 5.804054 7.018261 5.359192 4.124494 28 C 7.352375 7.842396 9.418107 7.639642 5.970766 29 C 6.583371 7.084625 8.291875 6.625584 5.510189 30 C 7.534128 8.006990 9.407915 7.664510 6.299916 31 C 8.917969 9.344186 10.716220 8.976323 7.720203 32 H 1.095212 2.810899 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638497 34 H 2.721005 1.089966 2.898344 4.204260 3.024629 35 H 2.159029 4.166125 3.517016 1.090422 2.733231 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446554 2.690523 3.761478 3.748616 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161323 5.044253 3.425975 5.658821 6.477103 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941258 2.861603 3.750802 6.231781 5.522237 43 H 4.949314 5.355854 7.154964 5.826329 3.494613 44 H 6.457982 4.455882 4.798664 7.242043 7.036865 45 H 6.334391 6.879546 8.581733 6.861452 4.839881 46 H 4.573012 5.191730 6.164970 4.615531 3.722033 47 H 8.290733 8.752523 10.406926 8.609129 6.866845 48 H 7.054403 7.519977 8.542395 6.965649 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398101 4.190185 6.857560 4.126813 4.810247 22 C 6.645745 7.245281 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744996 1.475048 9.253362 9.116284 25 C 4.530518 4.160758 7.376252 5.128556 4.793550 26 C 9.120739 9.105982 2.508358 10.482701 10.472969 27 C 8.091301 7.513279 2.483405 9.388923 8.886508 28 C 10.315657 10.099425 3.779040 11.669334 11.478154 29 C 9.414264 8.684327 3.762842 10.693712 10.045172 30 C 10.446901 9.911035 4.266838 11.764979 11.284593 31 C 11.800690 11.136593 5.705032 13.103473 12.499019 32 H 2.764789 3.838770 4.315548 3.982448 4.802747 33 H 4.122619 4.471436 3.646380 5.449180 5.723258 34 H 2.942622 4.212122 4.664329 4.231380 5.212359 35 H 4.562690 3.779971 4.065108 5.580962 4.942169 36 H 3.396577 2.952239 5.333823 4.171895 3.800953 37 H 4.583022 4.585396 4.292716 5.540191 5.537589 38 H 3.965332 2.860468 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330064 4.696277 7.080693 3.993450 5.207712 43 H 7.560498 8.280085 2.212981 8.906809 9.541345 44 H 5.404997 4.680730 8.118804 5.875284 5.197063 45 H 9.245221 9.498288 2.735605 10.610025 10.839689 46 H 7.320702 6.546650 2.670844 8.573781 7.909269 47 H 11.252723 11.133503 4.656008 12.615137 12.510779 48 H 9.752980 8.767697 4.633069 10.977090 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758944 8.821415 0.000000 24 C 7.918212 2.537393 9.766435 0.000000 25 C 2.090236 7.695714 5.221103 8.150178 0.000000 26 C 9.003333 3.025037 11.070239 1.401045 9.316718 27 C 8.078571 3.766073 9.710875 1.400617 7.961504 28 C 10.076473 4.406672 12.172460 2.421670 10.187065 29 C 9.257026 4.947782 10.945542 2.421382 8.959795 30 C 10.190535 5.204644 12.115777 2.791943 10.024393 31 C 11.451314 6.618713 13.392895 4.230154 11.141224 32 H 4.771643 4.231917 4.832354 5.696926 5.925476 33 H 3.247462 3.810824 6.103122 4.673961 3.887819 34 H 2.644020 4.430025 5.190936 5.953002 4.134144 35 H 6.319817 4.864809 5.706911 4.855062 6.508476 36 H 5.987927 5.799206 4.310927 6.371331 6.459724 37 H 6.876797 4.681369 5.933983 5.332531 7.535319 38 H 3.771934 5.618760 5.064298 5.613399 3.253629 39 H 4.686734 7.215977 3.373129 7.353770 4.248613 40 H 4.576610 8.516304 2.162656 9.981154 5.824613 41 H 5.648954 9.387090 2.140922 9.782589 5.311073 42 H 1.081176 6.848192 4.882660 8.255960 3.151150 43 H 7.545273 1.079838 9.791163 2.941993 8.480721 44 H 3.134362 8.546860 5.754871 8.764127 1.080414 45 H 9.151751 2.730053 11.315508 2.161486 9.687329 46 H 7.431171 4.028048 8.798805 2.145881 7.197815 47 H 10.952616 5.071801 13.167736 3.406368 11.125334 48 H 9.584067 5.889878 11.097359 3.406282 9.060860 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527908 8.390403 33 H 5.777827 4.945353 6.873899 6.188564 7.049709 34 H 6.985786 6.416489 8.216155 7.736848 8.546329 35 H 6.174887 4.652199 7.114088 5.834935 6.967786 36 H 7.647701 6.341395 8.703459 7.575816 8.671491 37 H 6.463137 5.534457 7.556039 6.774809 7.691220 38 H 6.953307 5.251481 7.813087 6.339512 7.545542 39 H 8.744639 6.943001 9.630147 8.022099 9.308769 40 H 11.152235 10.223574 12.387278 11.555188 12.571278 41 H 11.163652 9.422917 12.095398 10.502774 11.794641 42 H 9.271262 8.578405 10.424431 9.811878 10.669292 43 H 2.918957 4.303484 4.249725 5.302154 5.278855 44 H 9.937158 8.431372 10.706450 9.320268 10.423628 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374516 3.334605 0.000000 34 H 9.924486 2.566980 1.782948 0.000000 35 H 8.216362 3.061722 4.256657 4.694776 0.000000 36 H 9.955450 2.505354 4.743356 4.526532 1.777876 37 H 9.003819 2.489527 4.906076 4.832812 1.774883 38 H 8.724911 4.038435 2.560076 3.504351 3.444072 39 H 10.465615 4.291170 4.512846 4.671384 3.443196 40 H 13.936260 4.519375 6.127593 4.697638 6.468646 41 H 12.945128 5.776033 6.578454 6.220292 5.492456 42 H 11.976996 4.679787 3.639202 2.536350 6.705827 43 H 6.621322 5.168724 4.626631 5.191912 5.927366 44 H 11.451983 6.865456 4.777051 5.185851 7.122935 45 H 4.587883 6.828334 5.988027 6.993154 6.630790 46 H 4.602632 5.585732 4.437667 5.914268 3.810980 47 H 2.673017 8.952835 7.771421 9.058212 8.129096 48 H 2.673021 8.063408 6.671868 8.275739 6.063593 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797240 0.000000 39 H 3.077616 4.621771 2.399864 0.000000 40 H 4.995309 6.212460 5.991677 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210651 6.993534 4.582498 5.349884 4.205970 43 H 6.844190 5.659186 6.596725 8.270927 9.355818 44 H 7.145232 8.296224 3.771420 4.611081 6.599771 45 H 7.949031 6.662822 7.476496 9.249036 11.191679 46 H 5.522670 4.943145 4.327203 5.919788 9.460109 47 H 9.684752 8.462129 8.848611 10.690282 13.295988 48 H 7.829900 7.198195 6.429629 8.000171 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429067 7.498149 0.000000 44 H 5.515670 4.167306 9.335137 0.000000 45 H 11.601651 9.297570 2.271422 10.387063 0.000000 46 H 8.400227 7.998478 4.771072 7.636398 4.294261 47 H 13.148888 11.253799 4.707471 11.655041 2.462724 48 H 10.447397 10.229869 6.321818 9.306428 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467632300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3198 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2736 46. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000447 -0.000003160 -0.000001873 2 9 0.000000275 -0.000002413 -0.000000617 3 9 -0.000000062 0.000001249 -0.000000290 4 8 -0.000000148 0.000001432 0.000000579 5 7 -0.000000106 -0.000001146 0.000002734 6 7 0.000000059 -0.000000226 -0.000001322 7 7 -0.000000191 0.000000250 0.000003629 8 7 -0.000000175 -0.000001310 0.000004784 9 7 -0.000000287 0.000002725 0.000000128 10 6 -0.000000028 0.000000066 -0.000000010 11 6 0.000000160 -0.000000447 -0.000001669 12 6 0.000000039 -0.000001389 0.000001264 13 6 -0.000000005 0.000000339 0.000000040 14 6 0.000000092 0.000001008 -0.000002828 15 6 0.000000193 -0.000001042 -0.000001579 16 6 0.000000096 -0.000000893 -0.000000350 17 6 -0.000000201 0.000001907 0.000000181 18 6 0.000000210 -0.000001107 -0.000001254 19 6 0.000000127 -0.000000617 -0.000000434 20 6 -0.000000207 0.000002223 0.000000108 21 6 -0.000000112 -0.000001877 0.000003471 22 6 0.000000318 -0.000002710 -0.000001591 23 6 -0.000000142 0.000000940 -0.000000236 24 6 0.000000138 -0.000000342 -0.000000992 25 6 -0.000000294 0.000000050 0.000004897 26 6 0.000000204 -0.000001081 -0.000001283 27 6 -0.000000069 0.000001307 -0.000000536 28 6 0.000000057 -0.000000340 -0.000000982 29 6 -0.000000141 0.000002091 -0.000000191 30 6 -0.000000117 0.000001272 -0.000000448 31 6 -0.000000160 0.000002100 -0.000000151 32 1 0.000000247 -0.000001403 -0.000002082 33 1 0.000000056 -0.000001414 0.000001531 34 1 0.000000175 -0.000002564 0.000000814 35 1 -0.000000042 0.000001995 -0.000002371 36 1 0.000000035 0.000001475 -0.000002908 37 1 0.000000189 0.000000664 -0.000004032 38 1 -0.000000276 0.000001527 0.000001729 39 1 -0.000000284 0.000002892 0.000000441 40 1 0.000000187 -0.000001612 -0.000000721 41 1 -0.000000339 0.000003439 0.000000301 42 1 0.000000107 -0.000003128 0.000002945 43 1 0.000000440 -0.000003710 -0.000001629 44 1 -0.000000448 0.000001012 0.000005761 45 1 0.000000321 -0.000002333 -0.000001702 46 1 -0.000000176 0.000001926 -0.000000302 47 1 0.000000157 -0.000000955 -0.000001175 48 1 -0.000000318 0.000003334 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.32D-11 DEPred=-4.22D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.44631061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 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0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-4.575227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560154 2.612000 2 9 0 -3.552209 -0.911029 1.745663 3 9 0 -6.943076 -0.983039 -1.477800 4 8 0 -0.785011 0.298131 -1.230234 5 7 0 -2.192980 2.003643 0.779015 6 7 0 1.566530 -1.041455 0.239806 7 7 0 -1.985872 2.739943 -0.332042 8 7 0 -3.815936 3.469114 0.763775 9 7 0 8.688774 0.796594 -1.724853 10 6 0 -1.505401 -0.183545 -0.122293 11 6 0 -0.868997 -1.543431 0.285282 12 6 0 -1.379010 0.831672 1.039052 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780944 -2.493037 -0.912061 15 6 0 0.495678 -1.356667 0.897387 16 6 0 -3.934027 -0.757211 0.457710 17 6 0 -3.423583 -0.245655 -1.802504 18 6 0 2.664845 -0.936506 1.069394 19 6 0 -5.270649 -0.959321 0.161966 20 6 0 -4.756603 -0.439915 -2.153059 21 6 0 -3.293469 2.441136 1.410265 22 6 0 2.410085 -1.179618 2.391554 23 6 0 -5.655599 -0.793376 -1.159916 24 6 0 3.969120 -0.574431 0.483277 25 6 0 -2.982707 3.607689 -0.296096 26 6 0 5.153928 -0.668055 1.225161 27 6 0 4.027194 -0.127066 -0.842701 28 6 0 6.370074 -0.314309 0.662833 29 6 0 5.239210 0.227660 -1.415831 30 6 0 6.414213 0.136008 -0.662037 31 6 0 7.674194 0.501963 -1.251085 32 1 0 -1.523724 -1.975477 1.049585 33 1 0 -0.333116 1.138590 1.117533 34 1 0 -1.706385 0.406855 1.987936 35 1 0 -0.117202 -2.072669 -1.668207 36 1 0 -1.769030 -2.648662 -1.351132 37 1 0 -0.384586 -3.459320 -0.593072 38 1 0 -1.019291 1.235607 -1.346963 39 1 0 -2.698139 0.024342 -2.560904 40 1 0 -5.980148 -1.232954 0.932575 41 1 0 -5.100877 -0.322022 -3.173285 42 1 0 -3.660530 1.989043 2.321209 43 1 0 3.088546 -1.148533 3.231062 44 1 0 -3.105052 4.364409 -1.057476 45 1 0 5.132282 -1.031781 2.246769 46 1 0 3.108898 -0.059932 -1.414119 47 1 0 7.285550 -0.389836 1.238628 48 1 0 5.282082 0.576208 -2.441602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536154 4.239742 6.294796 0.000000 5 N 4.972942 3.358158 6.047884 2.988014 0.000000 6 N 2.561387 5.337238 8.681416 3.079815 4.867986 7 N 5.886523 4.483287 6.304541 2.865530 1.348880 8 N 7.040632 4.496589 5.884329 4.818476 2.186738 9 N 9.346853 12.837528 15.734766 9.499775 11.231157 10 C 3.803260 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119659 6.349562 2.386461 3.818172 12 C 3.568453 2.873865 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152849 6.369617 2.809248 5.007366 15 C 1.745486 4.159754 7.817683 2.984174 4.305180 16 C 5.219136 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253778 9.939945 4.325982 5.685706 19 C 6.529115 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815141 3.378824 5.778021 4.225762 1.341996 22 C 1.715946 6.003187 10.123841 5.050716 5.824229 23 C 7.474328 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633957 11.094540 5.128279 6.686210 25 C 7.007678 4.991185 6.177033 4.081134 2.086264 26 C 4.701166 8.725065 12.399303 6.498729 7.830330 27 C 4.971841 8.047458 11.021927 4.846472 6.772035 28 C 6.076209 9.999015 13.500722 7.426576 8.871995 29 C 6.289649 9.411732 12.242456 6.027491 7.950403 30 C 6.757453 10.306448 13.428884 7.223432 8.924599 31 C 8.191466 11.705091 14.694258 8.461686 10.185159 32 H 2.791066 2.394227 6.061517 3.303417 4.044071 33 H 3.270005 3.867563 7.411386 2.534283 2.078943 34 H 3.209289 2.280916 6.431646 3.349234 2.061067 35 H 4.397431 4.980280 6.914919 2.501696 5.187877 36 H 4.821212 3.973567 5.437012 3.109100 5.134317 37 H 3.894855 4.690128 7.066010 3.832069 5.915816 38 H 5.159960 4.537406 6.326985 0.973331 2.547000 39 H 6.416325 4.488972 4.495267 2.346423 3.915083 40 H 6.945642 2.580627 2.607603 5.831930 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430033 42 H 5.669826 2.958616 5.834454 4.872426 2.128915 43 H 2.452485 6.808997 11.083059 6.082799 6.621424 44 H 7.964805 5.990642 6.595628 4.684768 3.126946 45 H 4.427669 8.699774 12.636814 6.990892 8.063967 46 H 4.900802 7.421519 10.094473 3.914659 6.097384 47 H 6.778662 10.862125 14.497748 8.467735 9.786855 48 H 7.115445 9.888870 12.361823 6.193090 8.263564 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939132 13.027026 0.000000 10 C 3.209967 2.970123 4.411985 10.365813 0.000000 11 C 2.487135 4.469429 5.834297 10.043274 1.555770 12 C 3.581006 2.426866 3.601457 10.440339 1.547696 13 C 4.646237 3.295225 4.151510 11.791662 1.531796 14 C 2.990740 5.401144 6.896873 10.057727 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080331 4.239038 12.903992 2.561977 17 C 5.450281 3.625337 4.532024 12.157364 2.550762 18 C 1.380407 6.091754 7.842411 6.862884 4.402047 19 C 6.838116 4.971756 4.699936 14.195380 3.854831 20 C 6.787464 4.593969 4.967221 13.508903 3.841881 21 C 6.092455 2.198801 1.321991 12.494304 3.526311 22 C 2.315317 6.488866 7.938748 7.763515 4.758426 23 C 7.360701 5.161067 5.025313 14.443275 4.321192 24 C 2.459640 6.863800 8.777018 5.388013 5.521765 25 C 6.526661 1.322102 1.355286 12.089957 4.072603 26 C 3.738953 8.063255 9.888756 4.831451 6.811537 27 C 2.839507 6.681129 8.776558 4.833390 5.579587 28 C 4.876651 8.952099 10.866430 3.508777 7.915594 29 C 4.223785 7.725800 9.861713 3.509797 6.879833 30 C 5.069494 8.800615 10.853502 2.596070 7.944415 31 C 6.473673 9.958417 12.036890 1.157859 9.274106 32 H 3.328334 4.935348 5.914347 10.939698 2.141181 33 H 3.021863 2.719780 4.205535 9.465232 2.158578 34 H 3.983156 3.302077 3.914870 11.045181 2.200462 35 H 2.745701 5.332776 7.092710 9.261808 2.808155 36 H 4.029909 5.488409 6.788950 11.017038 2.767011 37 H 3.216615 6.408051 7.849738 10.085613 3.494075 38 H 3.793326 2.056057 4.155116 9.725331 1.936520 39 H 5.212227 3.584639 4.916240 11.443650 2.722620 40 H 7.580828 5.773855 5.178972 15.045207 4.715652 41 H 7.524699 5.210715 5.614644 13.910562 4.717539 42 H 6.390486 3.226154 2.154151 13.049822 3.916047 43 H 3.357917 7.318858 8.664990 7.727042 5.768929 44 H 7.261542 2.101835 2.150317 12.339734 4.910940 45 H 4.091770 8.458386 10.125608 5.636078 7.098648 46 H 2.465311 5.913280 8.071600 5.653778 4.793313 47 H 5.842041 9.910691 11.762652 3.486958 8.898061 48 H 4.859229 7.871160 10.070615 3.488244 7.212929 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851143 4.491653 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413630 5.877775 4.268772 2.216169 19 C 4.441951 4.372846 2.449436 4.864490 5.826598 20 C 4.719823 4.818157 2.436562 4.643409 6.142647 21 C 4.797961 2.528503 3.431333 6.004335 5.389247 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168417 6.510607 24 C 4.938172 5.557743 7.015992 5.309532 3.584436 25 C 5.598197 3.472857 4.011139 6.515062 6.178057 26 C 6.158350 6.705452 8.313998 6.566657 4.720266 27 C 5.220261 5.804069 7.018263 5.359182 4.124492 28 C 7.352376 7.842392 9.418105 7.639647 5.970767 29 C 6.583368 7.084639 8.291876 6.625574 5.510188 30 C 7.534128 8.006996 9.407914 7.664508 6.299916 31 C 8.917969 9.344192 10.716219 8.976320 7.720203 32 H 1.095213 2.810896 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184318 2.638497 34 H 2.721004 1.089966 2.898344 4.204259 3.024630 35 H 2.159029 4.166126 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761481 3.748616 39 H 3.728866 3.918107 2.132587 3.568125 4.905856 40 H 5.161323 5.044253 3.425975 5.658817 6.477103 41 H 5.600208 5.738213 3.423518 5.337439 6.997306 42 H 4.941258 2.861603 3.750803 6.231781 5.522237 43 H 4.949314 5.355854 7.154964 5.826329 3.494613 44 H 6.457981 4.455882 4.798663 7.242044 7.036864 45 H 6.334396 6.879532 8.581730 6.861466 4.839885 46 H 4.573006 5.191755 6.164974 4.615511 3.722030 47 H 8.290735 8.752515 10.406922 8.609138 6.866846 48 H 7.054399 7.519997 8.542398 6.965634 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398102 4.190187 6.857562 4.126814 4.810249 22 C 6.645746 7.245281 1.368252 8.000829 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744995 1.475048 9.253362 9.116282 25 C 4.530517 4.160758 7.376253 5.128555 4.793550 26 C 9.120738 9.105979 2.508359 10.482700 10.472967 27 C 8.091304 7.513279 2.483405 9.388924 8.886507 28 C 10.315655 10.099421 3.779041 11.669333 11.478151 29 C 9.414266 8.684326 3.762842 10.693713 10.045169 30 C 10.446902 9.911032 4.266838 11.764979 11.284590 31 C 11.800690 11.136590 5.705032 13.103473 12.499015 32 H 2.764788 3.838771 4.315548 3.982447 4.802748 33 H 4.122619 4.471436 3.646383 5.449180 5.723258 34 H 2.942623 4.212122 4.664331 4.231380 5.212359 35 H 4.562687 3.779969 4.065109 5.580958 4.942166 36 H 3.396574 2.952240 5.333823 4.171891 3.800953 37 H 4.583020 4.585397 4.292716 5.540188 5.537589 38 H 3.965331 2.860467 4.912200 5.016833 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330066 4.696279 7.080695 3.993452 5.207715 43 H 7.560499 8.280084 2.212982 8.906811 9.541344 44 H 5.404996 4.680729 8.118805 5.875283 5.197062 45 H 9.245220 9.498286 2.735606 10.610025 10.839688 46 H 7.320707 6.546651 2.670843 8.573783 7.909268 47 H 11.252721 11.133499 4.656008 12.615136 12.510775 48 H 9.752984 8.767696 4.633069 10.977092 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758945 8.821416 0.000000 24 C 7.918216 2.537393 9.766434 0.000000 25 C 2.090236 7.695712 5.221103 8.150181 0.000000 26 C 9.003324 3.025036 11.070238 1.401045 9.316707 27 C 8.078591 3.766075 9.710874 1.400617 7.961525 28 C 10.076468 4.406672 12.172458 2.421670 10.187057 29 C 9.257046 4.947784 10.945541 2.421382 8.959817 30 C 10.190542 5.204646 12.115775 2.791944 10.024400 31 C 11.451323 6.618714 13.392893 4.230154 11.141233 32 H 4.771641 4.231917 4.832355 5.696926 5.925473 33 H 3.247462 3.810822 6.103122 4.673966 3.887819 34 H 2.644020 4.430026 5.190936 5.953006 4.134143 35 H 6.319818 4.864810 5.706907 4.855062 6.508478 36 H 5.987927 5.799206 4.310924 6.371331 6.459725 37 H 6.876797 4.681369 5.933982 5.332529 7.535320 38 H 3.771934 5.618758 5.064297 5.613400 3.253628 39 H 4.686736 7.215976 3.373129 7.353768 4.248613 40 H 4.576611 8.516306 2.162656 9.981155 5.824613 41 H 5.648955 9.387090 2.140922 9.782586 5.311073 42 H 1.081176 6.848191 4.882663 8.255965 3.151150 43 H 7.545273 1.079838 9.791164 2.941994 8.480719 44 H 3.134362 8.546858 5.754870 8.764130 1.080414 45 H 9.151731 2.730051 11.315508 2.161486 9.687306 46 H 7.431204 4.028050 8.798805 2.145881 7.197852 47 H 10.952603 5.071800 13.167733 3.406368 11.125318 48 H 9.584097 5.889881 11.097357 3.406282 9.060894 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148989 8.075958 7.527905 8.390403 33 H 5.777819 4.945372 6.873894 6.188582 7.049716 34 H 6.985782 6.416503 8.216153 7.736862 8.546334 35 H 6.174895 4.652188 7.114094 5.834925 6.967784 36 H 7.647708 6.341386 8.703464 7.575807 8.671489 37 H 6.463147 5.534441 7.556045 6.774794 7.691216 38 H 6.953300 5.251492 7.813081 6.339522 7.545544 39 H 8.744635 6.943000 9.630143 8.022096 9.308766 40 H 11.152236 10.223576 12.387278 11.555189 12.571278 41 H 11.163650 9.422914 12.095395 10.502770 11.794637 42 H 9.271254 8.578423 10.424426 9.811896 10.669299 43 H 2.918956 4.303488 4.249725 5.302158 5.278857 44 H 9.937146 8.431395 10.706441 9.320291 10.423635 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374524 3.334602 0.000000 34 H 9.924493 2.566977 1.782948 0.000000 35 H 8.216360 3.061722 4.256659 4.694776 0.000000 36 H 9.955447 2.505354 4.743357 4.526531 1.777876 37 H 9.003814 2.489528 4.906077 4.832811 1.774883 38 H 8.724913 4.038435 2.560076 3.504351 3.444075 39 H 10.465612 4.291172 4.512846 4.671385 3.443196 40 H 13.936260 4.519375 6.127593 4.697639 6.468642 41 H 12.945124 5.776034 6.578454 6.220293 5.492453 42 H 11.977005 4.679785 3.639202 2.536350 6.705827 43 H 6.621325 5.168724 4.626630 5.191912 5.927367 44 H 11.451992 6.865454 4.777050 5.185850 7.122936 45 H 4.587883 6.828340 5.988009 6.993142 6.630805 46 H 4.602633 5.585726 4.437700 5.914290 3.810957 47 H 2.673017 8.952838 7.771411 9.058205 8.129106 48 H 2.673021 8.063404 6.671894 8.275757 6.063577 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077620 4.621773 2.399863 0.000000 40 H 4.995304 6.212457 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735082 2.503623 4.296627 42 H 6.210650 6.993533 4.582499 5.349885 4.205971 43 H 6.844190 5.659186 6.596723 8.270926 9.355820 44 H 7.145233 8.296224 3.771420 4.611080 6.599769 45 H 7.949045 6.662843 7.476484 9.249033 11.191679 46 H 5.522652 4.943115 4.327225 5.919789 9.460112 47 H 9.684760 8.462142 8.848601 10.690278 13.295987 48 H 7.829885 7.198172 6.429646 8.000170 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132299 0.000000 43 H 10.429066 7.498149 0.000000 44 H 5.515669 4.167306 9.335135 0.000000 45 H 11.601650 9.297551 2.271414 10.387039 0.000000 46 H 8.400224 7.998508 4.771077 7.636437 4.294261 47 H 13.148884 11.253787 4.707469 11.655023 2.462723 48 H 10.447392 10.229896 6.321824 9.306465 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466801116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000267 -0.000003051 -0.000001828 2 9 0.000000234 -0.000002432 -0.000000533 3 9 -0.000000112 0.000001230 -0.000000294 4 8 -0.000000155 0.000001344 0.000000549 5 7 0.000000049 -0.000001028 0.000002753 6 7 0.000000220 -0.000000165 -0.000001262 7 7 -0.000000429 0.000000247 0.000003799 8 7 -0.000000264 -0.000000970 0.000004759 9 7 -0.000000167 0.000002757 0.000000063 10 6 0.000000058 -0.000000041 0.000000158 11 6 0.000000149 -0.000000466 -0.000001620 12 6 0.000000074 -0.000001356 0.000001362 13 6 0.000000029 0.000000362 -0.000000173 14 6 0.000000090 0.000001056 -0.000002806 15 6 0.000000194 -0.000001139 -0.000001612 16 6 0.000000040 -0.000000879 -0.000000322 17 6 -0.000000235 0.000001902 0.000000167 18 6 0.000000218 -0.000001054 -0.000001521 19 6 -0.000000001 -0.000000633 -0.000000503 20 6 -0.000000242 0.000002222 0.000000176 21 6 0.000000040 -0.000002283 0.000003435 22 6 0.000000433 -0.000002790 -0.000001651 23 6 0.000000049 0.000000982 -0.000000226 24 6 0.000000016 -0.000000244 -0.000001083 25 6 -0.000000235 0.000000052 0.000004659 26 6 -0.000000013 -0.000001193 -0.000001294 27 6 -0.000000144 0.000001272 -0.000000274 28 6 0.000000177 -0.000000401 -0.000000820 29 6 -0.000000394 0.000002135 -0.000000267 30 6 -0.000000081 0.000001271 -0.000000448 31 6 -0.000000143 0.000002109 -0.000000144 32 1 0.000000288 -0.000001405 -0.000002146 33 1 0.000000000 -0.000001420 0.000001553 34 1 0.000000206 -0.000002564 0.000000783 35 1 -0.000000030 0.000001989 -0.000002404 36 1 0.000000055 0.000001493 -0.000002893 37 1 0.000000192 0.000000678 -0.000004042 38 1 -0.000000251 0.000001532 0.000001722 39 1 -0.000000298 0.000002862 0.000000467 40 1 0.000000203 -0.000001612 -0.000000693 41 1 -0.000000324 0.000003435 0.000000312 42 1 0.000000080 -0.000003116 0.000002966 43 1 0.000000462 -0.000003706 -0.000001588 44 1 -0.000000475 0.000001048 0.000005774 45 1 0.000000360 -0.000002390 -0.000001754 46 1 -0.000000092 0.000001971 -0.000000288 47 1 0.000000213 -0.000001005 -0.000001181 48 1 -0.000000309 0.000003393 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005774 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000067 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= -3.18D-11 DEPred=-4.58D-12 R= 6.96D+00 Trust test= 6.96D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.62872669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 0.00000 -0.00001 -0.00001 3.12610 D5 -2.89204 -0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 -0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02100 0.00000 0.00000 -0.00000 -0.00000 -1.02100 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05513 D12 3.12547 0.00000 0.00000 0.00000 0.00000 3.12547 D13 1.96440 -0.00000 0.00000 -0.00000 -0.00000 1.96439 D14 -2.24265 -0.00000 0.00000 -0.00000 -0.00000 -2.24265 D15 -0.17232 -0.00000 0.00000 -0.00000 -0.00000 -0.17232 D16 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01884 -0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 0.00000 0.00000 0.00000 0.12906 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 -0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21559 D36 1.17444 -0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95759 -0.00000 0.00000 -0.00000 -0.00000 -2.95759 D38 -0.90768 0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25888 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 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-0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95433 0.00000 0.00000 0.00008 0.00008 -2.95425 D90 0.18744 0.00000 0.00000 0.00007 0.00007 0.18752 D91 0.19614 0.00000 0.00000 0.00008 0.00008 0.19622 D92 -2.94527 0.00000 0.00000 0.00008 0.00008 -2.94519 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00001 0.00001 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000044 0.000004 NO Predicted change in Energy=-4.107679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560134 2.612009 2 9 0 -3.552211 -0.911019 1.745670 3 9 0 -6.943078 -0.983049 -1.477792 4 8 0 -0.785011 0.298115 -1.230237 5 7 0 -2.192978 2.003648 0.778997 6 7 0 1.566530 -1.041456 0.239810 7 7 0 -1.985870 2.739939 -0.332066 8 7 0 -3.815932 3.469122 0.763745 9 7 0 8.688772 0.796605 -1.724847 10 6 0 -1.505401 -0.183550 -0.122292 11 6 0 -0.868997 -1.543433 0.285293 12 6 0 -1.379009 0.831677 1.039044 13 6 0 -2.976902 -0.398792 -0.489384 14 6 0 -0.780944 -2.493047 -0.912043 15 6 0 0.495678 -1.356663 0.897395 16 6 0 -3.934029 -0.757209 0.457717 17 6 0 -3.423583 -0.245672 -1.802502 18 6 0 2.664844 -0.936502 1.069396 19 6 0 -5.270650 -0.959320 0.161974 20 6 0 -4.756604 -0.439932 -2.153055 21 6 0 -3.293468 2.441146 1.410241 22 6 0 2.410087 -1.179605 2.391559 23 6 0 -5.655600 -0.793385 -1.159910 24 6 0 3.969119 -0.574428 0.483278 25 6 0 -2.982703 3.607687 -0.296127 26 6 0 5.153937 -0.668134 1.225136 27 6 0 4.027182 -0.126981 -0.842673 28 6 0 6.370084 -0.314385 0.662809 29 6 0 5.239198 0.227747 -1.415801 30 6 0 6.414212 0.136016 -0.662033 31 6 0 7.674192 0.501973 -1.251079 32 1 0 -1.523723 -1.975474 1.049600 33 1 0 -0.333115 1.138594 1.117524 34 1 0 -1.706386 0.406869 1.987931 35 1 0 -0.117202 -2.072685 -1.668192 36 1 0 -1.769030 -2.648674 -1.351113 37 1 0 -0.384587 -3.459327 -0.593048 38 1 0 -1.019292 1.235590 -1.346976 39 1 0 -2.698139 0.024318 -2.560904 40 1 0 -5.980150 -1.232946 0.932585 41 1 0 -5.100877 -0.322047 -3.173283 42 1 0 -3.660530 1.989061 2.321189 43 1 0 3.088549 -1.148508 3.231065 44 1 0 -3.105046 4.364402 -1.057513 45 1 0 5.132299 -1.031932 2.246719 46 1 0 3.108879 -0.059787 -1.414071 47 1 0 7.285569 -0.389977 1.238583 48 1 0 5.282062 0.576360 -2.441550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733000 4.679089 0.000000 4 O 4.536151 4.239744 6.294796 0.000000 5 N 4.972941 3.358162 6.047884 2.988015 0.000000 6 N 2.561388 5.337241 8.681417 3.079811 4.867985 7 N 5.886521 4.483292 6.304541 2.865532 1.348881 8 N 7.040632 4.496595 5.884331 4.818478 2.186739 9 N 9.346850 12.837529 15.734769 9.499774 11.231148 10 C 3.803258 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349564 2.386459 3.818174 12 C 3.568451 2.873868 6.370757 2.405652 1.450408 13 C 4.986780 2.364070 4.129026 2.416388 2.827551 14 C 3.954429 4.152851 6.369620 2.809244 5.007367 15 C 1.745486 4.159757 7.817685 2.984171 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279758 17 C 6.216642 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253781 9.939945 4.325979 5.685706 19 C 6.529116 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143652 4.597846 21 C 5.815141 3.378827 5.778018 4.225762 1.341996 22 C 1.715946 6.003191 10.123843 5.050715 5.824231 23 C 7.474329 3.588939 1.339635 4.991889 4.855152 24 C 3.982022 7.633959 11.094540 5.128277 6.686207 25 C 7.007677 4.991190 6.177034 4.081136 2.086264 26 C 4.701166 8.725077 12.399305 6.498739 7.830365 27 C 4.971837 8.047449 11.021925 4.846454 6.771985 28 C 6.076208 9.999025 13.500725 7.426585 8.872024 29 C 6.289646 9.411724 12.242455 6.027477 7.950358 30 C 6.757450 10.306449 13.428885 7.223430 8.924591 31 C 8.191464 11.705092 14.694260 8.461685 10.185150 32 H 2.791066 2.394231 6.061520 3.303417 4.044074 33 H 3.270000 3.867565 7.411386 2.534285 2.078944 34 H 3.209289 2.280918 6.431644 3.349234 2.061067 35 H 4.397430 4.980282 6.914922 2.501693 5.187877 36 H 4.821213 3.973568 5.437014 3.109096 5.134316 37 H 3.894857 4.690130 7.066012 3.832066 5.915816 38 H 5.159958 4.537408 6.326983 0.973331 2.547001 39 H 6.416323 4.488973 4.495267 2.346422 3.915083 40 H 6.945644 2.580626 2.607604 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430032 42 H 5.669827 2.958617 5.834451 4.872426 2.128915 43 H 2.452487 6.809001 11.083062 6.082796 6.621424 44 H 7.964803 5.990647 6.595631 4.684771 3.126947 45 H 4.427669 8.699792 12.636815 6.990909 8.064033 46 H 4.900798 7.421501 10.094469 3.914622 6.097294 47 H 6.778662 10.862140 14.497752 8.467751 9.786905 48 H 7.115441 9.888856 12.361821 6.193066 8.263491 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042068 2.254249 0.000000 9 N 7.613454 10.939121 13.027013 0.000000 10 C 3.209966 2.970125 4.411987 10.365812 0.000000 11 C 2.487135 4.469431 5.834300 10.043276 1.555769 12 C 3.581006 2.426867 3.601458 10.440333 1.547696 13 C 4.646237 3.295228 4.151513 11.791662 1.531797 14 C 2.990739 5.401144 6.896874 10.057733 2.546040 15 C 1.295568 4.944876 6.472716 8.867892 2.533826 16 C 5.512207 4.080334 4.239042 12.903993 2.561977 17 C 5.450279 3.625338 4.532026 12.157365 2.550762 18 C 1.380407 6.091753 7.842411 6.862883 4.402046 19 C 6.838117 4.971758 4.699939 14.195381 3.854832 20 C 6.787463 4.593969 4.967221 13.508905 3.841881 21 C 6.092455 2.198801 1.321992 12.494294 3.526311 22 C 2.315317 6.488867 7.938751 7.763510 4.758426 23 C 7.360701 5.161068 5.025315 14.443277 4.321192 24 C 2.459640 6.863797 8.777014 5.388012 5.521764 25 C 6.526659 1.322102 1.355286 12.089944 4.072605 26 C 3.738947 8.063292 9.888798 4.831451 6.811547 27 C 2.839514 6.681074 8.776502 4.833391 5.579572 28 C 4.876648 8.952130 10.866464 3.508777 7.915603 29 C 4.223791 7.725748 9.861658 3.509797 6.879821 30 C 5.069495 8.800606 10.853492 2.596070 7.944414 31 C 6.473674 9.958407 12.036878 1.157859 9.274105 32 H 3.328334 4.935352 5.914352 10.939700 2.141181 33 H 3.021862 2.719782 4.205536 9.465225 2.158579 34 H 3.983159 3.302077 3.914871 11.045177 2.200462 35 H 2.745698 5.332776 7.092711 9.261815 2.808155 36 H 4.029907 5.488409 6.788952 11.017044 2.767009 37 H 3.216615 6.408051 7.849741 10.085623 3.494074 38 H 3.793323 2.056060 4.155118 9.725328 1.936520 39 H 5.212224 3.584640 4.916241 11.443652 2.722620 40 H 7.580830 5.773858 5.178976 15.045209 4.715652 41 H 7.524698 5.210714 5.614644 13.910564 4.717539 42 H 6.390487 3.226154 2.154151 13.049813 3.916046 43 H 3.357917 7.318856 8.664990 7.727033 5.768928 44 H 7.261540 2.101835 2.150317 12.339719 4.910943 45 H 4.091757 8.458455 10.125687 5.636079 7.098663 46 H 2.465327 5.913177 8.071498 5.653778 4.793286 47 H 5.842035 9.910746 11.762714 3.486958 8.898075 48 H 4.859238 7.871075 10.070525 3.488245 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168959 3.064413 1.393397 3.851145 4.491655 17 C 3.545277 3.662697 1.395439 3.581502 4.887163 18 C 3.670316 4.413630 5.877774 4.268770 2.216168 19 C 4.441953 4.372847 2.449437 4.864493 5.826600 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797962 2.528503 3.431332 6.004335 5.389248 22 C 3.914220 4.497978 6.158665 4.777195 2.434920 23 C 5.055962 5.075968 2.789396 5.168419 6.510607 24 C 4.938172 5.557741 7.015991 5.309532 3.584436 25 C 5.598200 3.472858 4.011141 6.515063 6.178058 26 C 6.158343 6.705480 8.314004 6.566632 4.720261 27 C 5.220269 5.804033 7.018254 5.359213 4.124497 28 C 7.352372 7.842414 9.418112 7.639629 5.970764 29 C 6.583376 7.084607 8.291869 6.625602 5.510191 30 C 7.534129 8.006991 9.407914 7.664512 6.299916 31 C 8.917971 9.344187 10.716220 8.976326 7.720203 32 H 1.095212 2.810899 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638496 34 H 2.721006 1.089966 2.898343 4.204261 3.024632 35 H 2.159029 4.166126 3.517015 1.090422 2.733230 36 H 2.170125 4.240025 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226431 2.446555 2.690521 3.761477 3.748614 39 H 3.728866 3.918106 2.132587 3.568123 4.905855 40 H 5.161325 5.044254 3.425975 5.658820 6.477105 41 H 5.600209 5.738212 3.423517 5.337440 6.997305 42 H 4.941259 2.861602 3.750801 6.231781 5.522239 43 H 4.949314 5.355854 7.154965 5.826329 3.494614 44 H 6.457984 4.455883 4.798667 7.242045 7.036865 45 H 6.334380 6.879582 8.581740 6.861420 4.839873 46 H 4.573023 5.191688 6.164957 4.615573 3.722040 47 H 8.290728 8.752552 10.406933 8.609108 6.866841 48 H 7.054411 7.519946 8.542386 6.965680 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767126 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398102 4.190184 6.857563 4.126813 4.810245 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475047 9.253363 9.116281 25 C 4.530521 4.160759 7.376252 5.128558 4.793550 26 C 9.120745 9.105983 2.508358 10.482706 10.472969 27 C 8.091297 7.513273 2.483404 9.388919 8.886503 28 C 10.315663 10.099426 3.779040 11.669339 11.478155 29 C 9.414260 8.684321 3.762842 10.693709 10.045167 30 C 10.446903 9.911033 4.266837 11.764980 11.284591 31 C 11.800691 11.136591 5.705031 13.103474 12.499017 32 H 2.764791 3.838772 4.315547 3.982451 4.802750 33 H 4.122620 4.471436 3.646382 5.449181 5.723258 34 H 2.942622 4.212121 4.664334 4.231379 5.212358 35 H 4.562689 3.779970 4.065106 5.580961 4.942168 36 H 3.396575 2.952240 5.333821 4.171893 3.800954 37 H 4.583022 4.585396 4.292715 5.540190 5.537590 38 H 3.965331 2.860464 4.912199 5.016832 4.174283 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330065 4.696276 7.080696 3.993450 5.207710 43 H 7.560501 8.280084 2.212981 8.906814 9.541345 44 H 5.405001 4.680732 8.118803 5.875288 5.197064 45 H 9.245231 9.498290 2.735603 10.610032 10.839689 46 H 7.320692 6.546640 2.670843 8.573773 7.909262 47 H 11.252732 11.133506 4.656008 12.615145 12.510780 48 H 9.752973 8.767689 4.633069 10.977084 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918214 2.537391 9.766434 0.000000 25 C 2.090236 7.695713 5.221104 8.150177 0.000000 26 C 9.003363 3.025039 11.070240 1.401045 9.316748 27 C 8.078541 3.766068 9.710871 1.400616 7.961467 28 C 10.076500 4.406672 12.172462 2.421670 10.187092 29 C 9.256999 4.947777 10.945538 2.421381 8.959760 30 C 10.190534 5.204642 12.115776 2.791943 10.024390 31 C 11.451313 6.618710 13.392894 4.230154 11.141221 32 H 4.771644 4.231916 4.832358 5.696926 5.925478 33 H 3.247462 3.810823 6.103121 4.673963 3.887820 34 H 2.644019 4.430030 5.190935 5.953006 4.134144 35 H 6.319817 4.864808 5.706909 4.855061 6.508478 36 H 5.987926 5.799205 4.310926 6.371331 6.459725 37 H 6.876797 4.681369 5.933984 5.332531 7.535321 38 H 3.771934 5.618759 5.064295 5.613398 3.253630 39 H 4.686733 7.215975 3.373129 7.353766 4.248614 40 H 4.576611 8.516309 2.162656 9.981156 5.824616 41 H 5.648951 9.387090 2.140922 9.782585 5.311072 42 H 1.081176 6.848196 4.882659 8.255964 3.151150 43 H 7.545274 1.079838 9.791165 2.941990 8.480718 44 H 3.134362 8.546859 5.754874 8.764125 1.080414 45 H 9.151803 2.730059 11.315511 2.161485 9.687382 46 H 7.431113 4.028042 8.798798 2.145881 7.197744 47 H 10.952659 5.071803 13.167739 3.406368 11.125379 48 H 9.584019 5.889872 11.097353 3.406282 9.060801 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806694 6.148997 8.075952 7.527913 8.390404 33 H 5.777854 4.945326 6.873922 6.188542 7.049710 34 H 6.985809 6.416473 8.216175 7.736835 8.546332 35 H 6.174870 4.652221 7.114075 5.834955 6.967789 36 H 7.647684 6.341414 8.703446 7.575833 8.671493 37 H 6.463111 5.534488 7.556019 6.774836 7.691223 38 H 6.953322 5.251459 7.813100 6.339493 7.545541 39 H 8.744638 6.942993 9.630146 8.022092 9.308766 40 H 11.152241 10.223571 12.387284 11.555185 12.571279 41 H 11.163650 9.422912 12.095396 10.502769 11.794638 42 H 9.271291 8.578378 10.424457 9.811853 10.669293 43 H 2.918962 4.303474 4.249726 5.302144 5.278849 44 H 9.937188 8.431332 10.706477 9.320229 10.423623 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374517 3.334603 0.000000 34 H 9.924489 2.566980 1.782948 0.000000 35 H 8.216365 3.061723 4.256659 4.694777 0.000000 36 H 9.955453 2.505354 4.743356 4.526531 1.777876 37 H 9.003823 2.489527 4.906077 4.832813 1.774883 38 H 8.724910 4.038435 2.560080 3.504352 3.444071 39 H 10.465612 4.291172 4.512846 4.671383 3.443195 40 H 13.936262 4.519379 6.127594 4.697638 6.468645 41 H 12.945125 5.776036 6.578454 6.220291 5.492454 42 H 11.976997 4.679788 3.639202 2.536350 6.705827 43 H 6.621316 5.168725 4.626627 5.191915 5.927366 44 H 11.451978 6.865459 4.777052 5.185851 7.122937 45 H 4.587884 6.828322 5.988072 6.993191 6.630758 46 H 4.602633 5.585743 4.437613 5.914234 3.811027 47 H 2.673017 8.952828 7.771456 9.058242 8.129075 48 H 2.673021 8.063416 6.671831 8.275714 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797239 0.000000 39 H 3.077617 4.621771 2.399860 0.000000 40 H 4.995307 6.212459 5.991676 4.955479 0.000000 41 H 4.453617 6.224431 4.735078 2.503623 4.296627 42 H 6.210649 6.993534 4.582498 5.349883 4.205971 43 H 6.844190 5.659187 6.596722 8.270924 9.355824 44 H 7.145234 8.296226 3.771422 4.611083 6.599774 45 H 7.949000 6.662774 7.476521 9.249035 11.191687 46 H 5.522708 4.943203 4.327158 5.919776 9.460102 47 H 9.684731 8.462096 8.848632 10.690284 13.295996 48 H 7.829930 7.198239 6.429598 8.000162 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132295 0.000000 43 H 10.429066 7.498152 0.000000 44 H 5.515671 4.167306 9.335133 0.000000 45 H 11.601648 9.297622 2.271440 10.387117 0.000000 46 H 8.400220 7.998427 4.771060 7.636323 4.294261 47 H 13.148887 11.253841 4.707476 11.655087 2.462725 48 H 10.447391 10.229826 6.321806 9.306363 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467239459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2761 1901. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3373 2815. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 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 0.000000620 -0.000003420 -0.000001913 2 9 0.000000381 -0.000002365 -0.000000596 3 9 0.000000002 0.000001261 -0.000000279 4 8 -0.000000283 0.000001650 0.000000650 5 7 -0.000000343 -0.000001290 0.000002624 6 7 -0.000000119 -0.000000334 -0.000001197 7 7 -0.000000005 0.000000189 0.000003492 8 7 -0.000000259 -0.000001899 0.000004752 9 7 -0.000000512 0.000002688 0.000000229 10 6 -0.000000104 0.000000166 -0.000000193 11 6 0.000000185 -0.000000326 -0.000001742 12 6 -0.000000054 -0.000001424 0.000001101 13 6 -0.000000075 0.000000318 0.000000264 14 6 0.000000067 0.000000967 -0.000002844 15 6 0.000000216 -0.000000840 -0.000001637 16 6 0.000000218 -0.000000891 -0.000000536 17 6 -0.000000135 0.000001893 0.000000241 18 6 0.000000267 -0.000001244 -0.000001040 19 6 0.000000194 -0.000000598 -0.000000419 20 6 -0.000000139 0.000002213 0.000000039 21 6 -0.000000051 -0.000001387 0.000003705 22 6 0.000000259 -0.000002505 -0.000001574 23 6 -0.000000374 0.000000907 -0.000000217 24 6 0.000000282 -0.000000455 -0.000000911 25 6 -0.000000054 0.000000153 0.000005065 26 6 0.000000302 -0.000000994 -0.000001399 27 6 0.000000011 0.000001385 -0.000000674 28 6 -0.000000134 -0.000000346 -0.000001063 29 6 -0.000000040 0.000002053 -0.000000112 30 6 -0.000000207 0.000001299 -0.000000440 31 6 0.000000103 0.000002108 -0.000000267 32 1 0.000000172 -0.000001455 -0.000002003 33 1 0.000000068 -0.000001351 0.000001491 34 1 0.000000128 -0.000002573 0.000000861 35 1 -0.000000048 0.000002003 -0.000002334 36 1 0.000000012 0.000001445 -0.000002927 37 1 0.000000197 0.000000643 -0.000004040 38 1 -0.000000206 0.000001494 0.000001763 39 1 -0.000000309 0.000002903 0.000000435 40 1 0.000000185 -0.000001611 -0.000000739 41 1 -0.000000360 0.000003445 0.000000280 42 1 0.000000107 -0.000003138 0.000002902 43 1 0.000000424 -0.000003704 -0.000001654 44 1 -0.000000485 0.000001001 0.000005724 45 1 0.000000302 -0.000002333 -0.000001598 46 1 -0.000000251 0.000001905 -0.000000334 47 1 0.000000149 -0.000000932 -0.000001165 48 1 -0.000000302 0.000003325 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005724 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000094 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= 6.73D-11 DEPred=-4.11D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.33975190D-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= 2.52095629D-03 Quartic linear search produced a step of -0.84122. Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A55 2.13934 0.00000 -0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 0.00000 2.08724 A76 2.10339 -0.00000 -0.00000 0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 0.00000 2.08815 A79 2.10340 0.00000 -0.00000 0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 -0.00000 0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 -0.00000 0.00000 0.00631 D2 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00001 3.12611 D5 -2.89204 0.00000 0.00000 0.00000 0.00001 -2.89203 D6 -0.81315 0.00000 0.00000 0.00000 0.00001 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00001 1.30980 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 -0.00000 0.00000 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0.00001 1.86227 D64 -1.28021 -0.00000 -0.00000 0.00001 0.00000 -1.28020 D65 -2.25863 0.00000 0.00000 0.00001 0.00001 -2.25862 D66 0.88208 -0.00000 0.00000 0.00000 0.00001 0.88209 D67 -0.17269 -0.00000 0.00000 0.00001 0.00001 -0.17268 D68 2.96803 -0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 -0.00000 0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 -0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 -0.00000 0.00000 -0.00000 0.00698 D75 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 -0.00000 0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 -0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 -0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 -0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 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D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00001 -0.00000 -0.00001 0.02233 D103 0.00844 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00001 -0.00000 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 -0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00001 0.00000 0.00001 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.957445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560164 2.611998 2 9 0 -3.552206 -0.911025 1.745667 3 9 0 -6.943080 -0.983041 -1.477789 4 8 0 -0.785013 0.298127 -1.230238 5 7 0 -2.192977 2.003646 0.779008 6 7 0 1.566530 -1.041451 0.239807 7 7 0 -1.985868 2.739944 -0.332050 8 7 0 -3.815935 3.469116 0.763762 9 7 0 8.688774 0.796602 -1.724847 10 6 0 -1.505401 -0.183545 -0.122294 11 6 0 -0.868997 -1.543431 0.285282 12 6 0 -1.379008 0.831674 1.039048 13 6 0 -2.976903 -0.398786 -0.489385 14 6 0 -0.780944 -2.493037 -0.912060 15 6 0 0.495678 -1.356667 0.897387 16 6 0 -3.934027 -0.757209 0.457715 17 6 0 -3.423586 -0.245659 -1.802502 18 6 0 2.664845 -0.936508 1.069394 19 6 0 -5.270649 -0.959319 0.161974 20 6 0 -4.756607 -0.439918 -2.153054 21 6 0 -3.293468 2.441139 1.410254 22 6 0 2.410087 -1.179631 2.391553 23 6 0 -5.655601 -0.793377 -1.159908 24 6 0 3.969120 -0.574431 0.483278 25 6 0 -2.982704 3.607689 -0.296108 26 6 0 5.153928 -0.668066 1.225159 27 6 0 4.027193 -0.127052 -0.842695 28 6 0 6.370075 -0.314319 0.662832 29 6 0 5.239208 0.227676 -1.415824 30 6 0 6.414213 0.136013 -0.662033 31 6 0 7.674193 0.501970 -1.251079 32 1 0 -1.523724 -1.975477 1.049585 33 1 0 -0.333114 1.138591 1.117528 34 1 0 -1.706382 0.406860 1.987933 35 1 0 -0.117202 -2.072670 -1.668207 36 1 0 -1.769031 -2.648663 -1.351131 37 1 0 -0.384586 -3.459320 -0.593072 38 1 0 -1.019290 1.235604 -1.346967 39 1 0 -2.698144 0.024337 -2.560903 40 1 0 -5.980147 -1.232951 0.932585 41 1 0 -5.100883 -0.322028 -3.173279 42 1 0 -3.660530 1.989047 2.321199 43 1 0 3.088549 -1.148551 3.231060 44 1 0 -3.105048 4.364407 -1.057490 45 1 0 5.132284 -1.031804 2.246763 46 1 0 3.108896 -0.059909 -1.414111 47 1 0 7.285552 -0.389855 1.238625 48 1 0 5.282079 0.576236 -2.441591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536160 4.239743 6.294796 0.000000 5 N 4.972952 3.358161 6.047885 2.988014 0.000000 6 N 2.561387 5.337236 8.681417 3.079814 4.867981 7 N 5.886533 4.483291 6.304544 2.865530 1.348881 8 N 7.040643 4.496590 5.884325 4.818473 2.186739 9 N 9.346852 12.837525 15.734771 9.499777 11.231151 10 C 3.803264 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568462 2.873866 6.370758 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827550 14 C 3.954425 4.152851 6.369619 2.809244 5.007366 15 C 1.745486 4.159752 7.817683 2.984175 4.305181 16 C 5.219136 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754134 3.638402 18 C 2.535675 6.253776 9.939945 4.325986 5.685707 19 C 6.529114 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815152 3.378824 5.778016 4.225759 1.341996 22 C 1.715946 6.003187 10.123842 5.050723 5.824237 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633955 11.094541 5.128282 6.686207 25 C 7.007689 4.991188 6.177034 4.081132 2.086264 26 C 4.701166 8.725064 12.399304 6.498733 7.830333 27 C 4.971840 8.047455 11.021930 4.846472 6.772024 28 C 6.076208 9.999013 13.500724 7.426580 8.871996 29 C 6.289649 9.411729 12.242459 6.027491 7.950392 30 C 6.757452 10.306446 13.428887 7.223434 8.924594 31 C 8.191466 11.705089 14.694262 8.461688 10.185153 32 H 2.791064 2.394228 6.061515 3.303417 4.044073 33 H 3.270016 3.867563 7.411386 2.534284 2.078943 34 H 3.209297 2.280917 6.431645 3.349234 2.061067 35 H 4.397428 4.980282 6.914922 2.501693 5.187875 36 H 4.821209 3.973570 5.437014 3.109096 5.134316 37 H 3.894849 4.690130 7.066011 3.832066 5.915816 38 H 5.159966 4.537407 6.326988 0.973331 2.546998 39 H 6.416327 4.488973 4.495267 2.346423 3.915082 40 H 6.945640 2.580627 2.607604 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430033 42 H 5.669837 2.958613 5.834445 4.872424 2.128915 43 H 2.452485 6.808997 11.083060 6.082807 6.621436 44 H 7.964815 5.990645 6.595630 4.684766 3.126947 45 H 4.427668 8.699773 12.636814 6.990898 8.063975 46 H 4.900802 7.421515 10.094476 3.914656 6.097367 47 H 6.778661 10.862123 14.497750 8.467741 9.786859 48 H 7.115445 9.888867 12.361827 6.193088 8.263548 6 7 8 9 10 6 N 0.000000 7 N 5.219722 0.000000 8 N 7.042064 2.254249 0.000000 9 N 7.613453 10.939124 13.027019 0.000000 10 C 3.209965 2.970123 4.411983 10.365812 0.000000 11 C 2.487135 4.469429 5.834296 10.043274 1.555769 12 C 3.581002 2.426866 3.601457 10.440334 1.547696 13 C 4.646237 3.295228 4.151507 11.791663 1.531797 14 C 2.990742 5.401143 6.896870 10.057729 2.546040 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512205 4.080334 4.239037 12.903992 2.561977 17 C 5.450281 3.625339 4.532019 12.157368 2.550762 18 C 1.380407 6.091755 7.842413 6.862884 4.402048 19 C 6.838115 4.971759 4.699934 14.195381 3.854831 20 C 6.787465 4.593971 4.967215 13.508909 3.841881 21 C 6.092451 2.198801 1.321991 12.494298 3.526309 22 C 2.315317 6.488874 7.938759 7.763514 4.758430 23 C 7.360701 5.161070 5.025309 14.443278 4.321192 24 C 2.459639 6.863798 8.777016 5.388013 5.521765 25 C 6.526655 1.322102 1.355286 12.089950 4.072602 26 C 3.738952 8.063258 9.888761 4.831451 6.811539 27 C 2.839507 6.681117 8.776547 4.833391 5.579585 28 C 4.876651 8.952100 10.866433 3.508777 7.915596 29 C 4.223786 7.725787 9.861700 3.509797 6.879831 30 C 5.069494 8.800609 10.853497 2.596070 7.944415 31 C 6.473673 9.958410 12.036884 1.157859 9.274106 32 H 3.328334 4.935350 5.914348 10.939698 2.141181 33 H 3.021858 2.719780 4.205536 9.465226 2.158579 34 H 3.983153 3.302077 3.914871 11.045176 2.200462 35 H 2.745702 5.332774 7.092706 9.261811 2.808155 36 H 4.029910 5.488408 6.788947 11.017041 2.767010 37 H 3.216618 6.408050 7.849737 10.085616 3.494074 38 H 3.793322 2.056056 4.155114 9.725329 1.936520 39 H 5.212228 3.584640 4.916234 11.443657 2.722620 40 H 7.580827 5.773859 5.178971 15.045207 4.715652 41 H 7.524700 5.210717 5.614637 13.910569 4.717539 42 H 6.390483 3.226154 2.154151 13.049817 3.916044 43 H 3.357917 7.318870 8.665004 7.727041 5.768934 44 H 7.261537 2.101835 2.150317 12.339726 4.910940 45 H 4.091768 8.458395 10.125620 5.636078 7.098650 46 H 2.465312 5.913261 8.071581 5.653778 4.793309 47 H 5.842040 9.910696 11.762660 3.486958 8.898063 48 H 4.859230 7.871141 10.070595 3.488245 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851145 4.491653 17 C 3.545276 3.662697 1.395439 3.581501 4.887164 18 C 3.670317 4.413631 5.877776 4.268771 2.216169 19 C 4.441951 4.372847 2.449437 4.864493 5.826598 20 C 4.719823 4.818157 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389247 22 C 3.914220 4.497983 6.158667 4.777193 2.434920 23 C 5.055961 5.075968 2.789396 5.168419 6.510606 24 C 4.938172 5.557741 7.015993 5.309532 3.584436 25 C 5.598197 3.472857 4.011138 6.515060 6.178058 26 C 6.158349 6.705454 8.313999 6.566654 4.720265 27 C 5.220262 5.804061 7.018263 5.359187 4.124493 28 C 7.352376 7.842393 9.418107 7.639646 5.970767 29 C 6.583369 7.084631 8.291877 6.625579 5.510188 30 C 7.534128 8.006992 9.407915 7.664510 6.299916 31 C 8.917969 9.344188 10.716221 8.976322 7.720203 32 H 1.095212 2.810899 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024630 35 H 2.159029 4.166125 3.517015 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442962 37 H 2.162588 4.697374 4.012197 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761478 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905857 40 H 5.161323 5.044253 3.425975 5.658820 6.477102 41 H 5.600208 5.738212 3.423518 5.337440 6.997306 42 H 4.941257 2.861603 3.750797 6.231779 5.522238 43 H 4.949314 5.355863 7.154968 5.826325 3.494613 44 H 6.457981 4.455882 4.798664 7.242041 7.036864 45 H 6.334393 6.879538 8.581732 6.861460 4.839883 46 H 4.573009 5.191742 6.164974 4.615521 3.722031 47 H 8.290734 8.752518 10.406925 8.609134 6.866846 48 H 7.054400 7.519985 8.542398 6.965642 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767130 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398099 4.190181 6.857563 4.126810 4.810242 22 C 6.645747 7.245284 1.368252 8.000829 8.518340 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905301 7.744997 1.475048 9.253362 9.116285 25 C 4.530519 4.160756 7.376254 5.128557 4.793548 26 C 9.120737 9.105982 2.508358 10.482700 10.472969 27 C 8.091303 7.513282 2.483405 9.388924 8.886510 28 C 10.315656 10.099425 3.779040 11.669334 11.478155 29 C 9.414265 8.684329 3.762842 10.693713 10.045174 30 C 10.446902 9.911036 4.266838 11.764980 11.284594 31 C 11.800690 11.136594 5.705032 13.103474 12.499020 32 H 2.764787 3.838769 4.315548 3.982446 4.802746 33 H 4.122619 4.471436 3.646383 5.449180 5.723258 34 H 2.942622 4.212122 4.664331 4.231379 5.212358 35 H 4.562689 3.779971 4.065108 5.580961 4.942168 36 H 3.396576 2.952239 5.333823 4.171894 3.800953 37 H 4.583021 4.585396 4.292714 5.540190 5.537589 38 H 3.965333 2.860470 4.912201 5.016836 4.174289 39 H 3.354143 1.083668 6.547055 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330060 4.696271 7.080696 3.993445 5.207706 43 H 7.560500 8.280088 2.212982 8.906811 9.541347 44 H 5.404998 4.680728 8.118806 5.875286 5.197061 45 H 9.245220 9.498288 2.735605 10.610024 10.839690 46 H 7.320705 6.546654 2.670844 8.573783 7.909272 47 H 11.252721 11.133503 4.656008 12.615136 12.510779 48 H 9.752983 8.767700 4.633069 10.977092 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.826672 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918215 2.537393 9.766435 0.000000 25 C 2.090236 7.695722 5.221103 8.150179 0.000000 26 C 9.003328 3.025035 11.070239 1.401045 9.316712 27 C 8.078580 3.766074 9.710876 1.400616 7.961513 28 C 10.076470 4.406671 12.172460 2.421670 10.187059 29 C 9.257035 4.947783 10.945543 2.421382 8.959804 30 C 10.190537 5.204645 12.115778 2.791944 10.024394 31 C 11.451317 6.618714 13.392896 4.230154 11.141226 32 H 4.771642 4.231916 4.832353 5.696926 5.925475 33 H 3.247463 3.810832 6.103122 4.673963 3.887819 34 H 2.644020 4.430031 5.190935 5.953003 4.134144 35 H 6.319814 4.864808 5.706910 4.855063 6.508473 36 H 5.987924 5.799203 4.310926 6.371332 6.459722 37 H 6.876796 4.681363 5.933983 5.332530 7.535318 38 H 3.771932 5.618764 5.064300 5.613400 3.253626 39 H 4.686730 7.215980 3.373129 7.353772 4.248610 40 H 4.576609 8.516305 2.162656 9.981154 5.824615 41 H 5.648948 9.387092 2.140922 9.782590 5.311071 42 H 1.081176 6.848201 4.882654 8.255964 3.151150 43 H 7.545286 1.079838 9.791165 2.941993 8.480733 44 H 3.134362 8.546869 5.754872 8.764128 1.080414 45 H 9.151741 2.730050 11.315508 2.161486 9.687317 46 H 7.431187 4.028050 8.798807 2.145881 7.197832 47 H 10.952610 5.071800 13.167735 3.406368 11.125325 48 H 9.584080 5.889880 11.097361 3.406282 9.060874 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806701 6.148990 8.075957 7.527906 8.390403 33 H 5.777822 4.945361 6.873895 6.188571 7.049711 34 H 6.985782 6.416495 8.216152 7.736853 8.546330 35 H 6.174892 4.652194 7.114092 5.834931 6.967787 36 H 7.647705 6.341391 8.703462 7.575812 8.671491 37 H 6.463142 5.534448 7.556043 6.774801 7.691219 38 H 6.953303 5.251487 7.813084 6.339516 7.545542 39 H 8.744640 6.943004 9.630148 8.022101 9.308771 40 H 11.152234 10.223575 12.387277 11.555189 12.571278 41 H 11.163653 9.422919 12.095399 10.502776 11.794643 42 H 9.271259 8.578414 10.424429 9.811886 10.669296 43 H 2.918955 4.303487 4.249724 5.302157 5.278856 44 H 9.937151 8.431382 10.706444 9.320277 10.423629 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374518 3.334605 0.000000 34 H 9.924488 2.566981 1.782948 0.000000 35 H 8.216363 3.061722 4.256657 4.694776 0.000000 36 H 9.955450 2.505353 4.743356 4.526532 1.777876 37 H 9.003817 2.489527 4.906076 4.832813 1.774883 38 H 8.724911 4.038435 2.560075 3.504350 3.444072 39 H 10.465617 4.291171 4.512846 4.671384 3.443196 40 H 13.936260 4.519374 6.127593 4.697638 6.468645 41 H 12.945130 5.776032 6.578454 6.220292 5.492455 42 H 11.977000 4.679786 3.639204 2.536351 6.705824 43 H 6.621324 5.168723 4.626642 5.191920 5.927365 44 H 11.451984 6.865456 4.777050 5.185851 7.122932 45 H 4.587883 6.828337 5.988018 6.993147 6.630799 46 H 4.602633 5.585729 4.437683 5.914278 3.810969 47 H 2.673018 8.952836 7.771415 9.058207 8.129103 48 H 2.673021 8.063405 6.671878 8.275746 6.063585 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955964 4.797240 0.000000 39 H 3.077617 4.621771 2.399866 0.000000 40 H 4.995308 6.212459 5.991679 4.955479 0.000000 41 H 4.453616 6.224430 4.735085 2.503623 4.296627 42 H 6.210647 6.993532 4.582496 5.349878 4.205965 43 H 6.844186 5.659178 6.596732 8.270932 9.355819 44 H 7.145230 8.296222 3.771418 4.611077 6.599773 45 H 7.949039 6.662833 7.476490 9.249037 11.191677 46 H 5.522661 4.943129 4.327214 5.919792 9.460112 47 H 9.684757 8.462136 8.848605 10.690283 13.295986 48 H 7.829893 7.198183 6.429637 8.000174 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132290 0.000000 43 H 10.429070 7.498162 0.000000 44 H 5.515668 4.167306 9.335150 0.000000 45 H 11.601652 9.297562 2.271414 10.387051 0.000000 46 H 8.400229 7.998493 4.771076 7.636416 4.294261 47 H 13.148889 11.253794 4.707468 11.655031 2.462724 48 H 10.447399 10.229881 6.321822 9.306443 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465920039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000003 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3195 2881. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000448 -0.000003141 -0.000001867 2 9 0.000000264 -0.000002427 -0.000000596 3 9 -0.000000049 0.000001257 -0.000000295 4 8 -0.000000121 0.000001433 0.000000608 5 7 -0.000000114 -0.000001143 0.000002701 6 7 0.000000101 -0.000000398 -0.000001341 7 7 -0.000000211 0.000000229 0.000003623 8 7 -0.000000175 -0.000001294 0.000004775 9 7 -0.000000253 0.000002730 0.000000105 10 6 -0.000000026 0.000000054 -0.000000010 11 6 0.000000123 -0.000000415 -0.000001648 12 6 0.000000090 -0.000001393 0.000001252 13 6 -0.000000026 0.000000345 0.000000031 14 6 0.000000101 0.000000982 -0.000002851 15 6 0.000000153 -0.000001045 -0.000001605 16 6 0.000000082 -0.000000870 -0.000000402 17 6 -0.000000211 0.000001917 0.000000197 18 6 0.000000201 -0.000001141 -0.000001252 19 6 0.000000148 -0.000000620 -0.000000414 20 6 -0.000000190 0.000002226 0.000000125 21 6 -0.000000112 -0.000001857 0.000003468 22 6 0.000000301 -0.000002591 -0.000001554 23 6 -0.000000172 0.000000921 -0.000000238 24 6 0.000000101 -0.000000300 -0.000001002 25 6 -0.000000308 0.000000055 0.000004951 26 6 0.000000261 -0.000001187 -0.000001312 27 6 -0.000000055 0.000001425 -0.000000530 28 6 0.000000084 -0.000000288 -0.000001044 29 6 -0.000000080 0.000002068 -0.000000148 30 6 -0.000000055 0.000001284 -0.000000477 31 6 -0.000000327 0.000002050 -0.000000067 32 1 0.000000268 -0.000001398 -0.000002088 33 1 0.000000069 -0.000001430 0.000001547 34 1 0.000000168 -0.000002567 0.000000794 35 1 -0.000000038 0.000001991 -0.000002364 36 1 0.000000045 0.000001474 -0.000002906 37 1 0.000000188 0.000000660 -0.000004032 38 1 -0.000000305 0.000001535 0.000001710 39 1 -0.000000271 0.000002897 0.000000448 40 1 0.000000189 -0.000001612 -0.000000724 41 1 -0.000000347 0.000003440 0.000000294 42 1 0.000000107 -0.000003126 0.000002942 43 1 0.000000419 -0.000003675 -0.000001624 44 1 -0.000000436 0.000001006 0.000005774 45 1 0.000000329 -0.000002342 -0.000001705 46 1 -0.000000175 0.000001914 -0.000000303 47 1 0.000000133 -0.000000955 -0.000001188 48 1 -0.000000318 0.000003324 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005774 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000053 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= -2.09D-11 DEPred=-2.96D-11 R= 7.07D-01 Trust test= 7.07D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.26014170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -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=-8.155784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560134 2.612006 2 9 0 -3.552214 -0.911030 1.745660 3 9 0 -6.943071 -0.983049 -1.477814 4 8 0 -0.785009 0.298134 -1.230229 5 7 0 -2.192987 2.003644 0.779017 6 7 0 1.566532 -1.041454 0.239808 7 7 0 -1.985881 2.739944 -0.332040 8 7 0 -3.815943 3.469116 0.763779 9 7 0 8.688777 0.796579 -1.724861 10 6 0 -1.505401 -0.183543 -0.122290 11 6 0 -0.868996 -1.543428 0.285288 12 6 0 -1.379015 0.831675 1.039055 13 6 0 -2.976900 -0.398786 -0.489388 14 6 0 -0.780943 -2.493037 -0.912052 15 6 0 0.495679 -1.356660 0.897392 16 6 0 -3.934029 -0.757212 0.457706 17 6 0 -3.423578 -0.245658 -1.802507 18 6 0 2.664846 -0.936500 1.069395 19 6 0 -5.270649 -0.959326 0.161958 20 6 0 -4.756596 -0.439921 -2.153066 21 6 0 -3.293475 2.441138 1.410268 22 6 0 2.410086 -1.179602 2.391557 23 6 0 -5.655595 -0.793383 -1.159926 24 6 0 3.969122 -0.574429 0.483276 25 6 0 -2.982715 3.607690 -0.296093 26 6 0 5.153932 -0.668074 1.225153 27 6 0 4.027193 -0.127048 -0.842697 28 6 0 6.370079 -0.314332 0.662823 29 6 0 5.239209 0.227673 -1.415829 30 6 0 6.414216 0.136001 -0.662042 31 6 0 7.674196 0.501952 -1.251091 32 1 0 -1.523722 -1.975472 1.049593 33 1 0 -0.333122 1.138594 1.117539 34 1 0 -1.706392 0.406857 1.987938 35 1 0 -0.117203 -2.072670 -1.668201 36 1 0 -1.769029 -2.648666 -1.351122 37 1 0 -0.384582 -3.459318 -0.593062 38 1 0 -1.019294 1.235608 -1.346962 39 1 0 -2.698132 0.024340 -2.560905 40 1 0 -5.980150 -1.232959 0.932565 41 1 0 -5.100867 -0.322030 -3.173294 42 1 0 -3.660534 1.989045 2.321214 43 1 0 3.088547 -1.148509 3.231065 44 1 0 -3.105061 4.364410 -1.057473 45 1 0 5.132288 -1.031814 2.246756 46 1 0 3.108895 -0.059899 -1.414109 47 1 0 7.285558 -0.389876 1.238612 48 1 0 5.282079 0.576235 -2.441595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536148 4.239743 6.294796 0.000000 5 N 4.972935 3.358157 6.047885 2.988015 0.000000 6 N 2.561387 5.337243 8.681415 3.079813 4.867993 7 N 5.886516 4.483285 6.304538 2.865532 1.348880 8 N 7.040624 4.496590 5.884339 4.818481 2.186739 9 N 9.346852 12.837535 15.734763 9.499775 11.231171 10 C 3.803257 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119660 6.349562 2.386461 3.818172 12 C 3.568446 2.873866 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152846 6.369613 2.809251 5.007367 15 C 1.745486 4.159758 7.817684 2.984170 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279755 17 C 6.216642 3.612307 3.610541 2.754135 3.638404 18 C 2.535675 6.253784 9.939945 4.325978 5.685711 19 C 6.529119 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597849 21 C 5.815134 3.378825 5.778029 4.225765 1.341996 22 C 1.715946 6.003194 10.123844 5.050710 5.824228 23 C 7.474331 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633964 11.094539 5.128277 6.686218 25 C 7.007670 4.991184 6.177036 4.081138 2.086263 26 C 4.701167 8.725075 12.399303 6.498729 7.830347 27 C 4.971840 8.047462 11.021924 4.846468 6.772035 28 C 6.076209 9.999025 13.500721 7.426577 8.872014 29 C 6.289648 9.411736 12.242452 6.027488 7.950406 30 C 6.757452 10.306456 13.428881 7.223431 8.924611 31 C 8.191466 11.705098 14.694255 8.461686 10.185172 32 H 2.791067 2.394228 6.061520 3.303417 4.044069 33 H 3.269994 3.867564 7.411386 2.534283 2.078944 34 H 3.209284 2.280917 6.431647 3.349234 2.061067 35 H 4.397433 4.980277 6.914911 2.501699 5.187879 36 H 4.821214 3.973561 5.437006 3.109106 5.134318 37 H 3.894859 4.690126 7.066008 3.832071 5.915816 38 H 5.159955 4.537405 6.326981 0.973331 2.547002 39 H 6.416322 4.488972 4.495267 2.346423 3.915085 40 H 6.945648 2.580627 2.607603 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430035 42 H 5.669819 2.958619 5.834467 4.872430 2.128915 43 H 2.452485 6.809004 11.083062 6.082792 6.621421 44 H 7.964797 5.990640 6.595629 4.684772 3.126946 45 H 4.427670 8.699786 12.636815 6.990893 8.063989 46 H 4.900801 7.421519 10.094468 3.914650 6.097374 47 H 6.778662 10.862136 14.497748 8.467738 9.786878 48 H 7.115444 9.888873 12.361818 6.193085 8.263562 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939148 13.027041 0.000000 10 C 3.209969 2.970123 4.411988 10.365816 0.000000 11 C 2.487135 4.469429 5.834299 10.043274 1.555770 12 C 3.581013 2.426866 3.601457 10.440350 1.547696 13 C 4.646238 3.295224 4.151516 11.791663 1.531796 14 C 2.990738 5.401146 6.896877 10.057725 2.546042 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512208 4.080328 4.239042 12.903995 2.561977 17 C 5.450279 3.625336 4.532034 12.157361 2.550762 18 C 1.380407 6.091758 7.842415 6.862884 4.402047 19 C 6.838117 4.971753 4.699942 14.195381 3.854831 20 C 6.787462 4.593967 4.967232 13.508899 3.841881 21 C 6.092462 2.198801 1.321991 12.494318 3.526314 22 C 2.315317 6.488864 7.938745 7.763514 4.758425 23 C 7.360700 5.161065 5.025322 14.443273 4.321192 24 C 2.459640 6.863809 8.777025 5.388012 5.521766 25 C 6.526667 1.322102 1.355286 12.089974 4.072605 26 C 3.738951 8.063273 9.888775 4.831451 6.811541 27 C 2.839509 6.681129 8.776557 4.833390 5.579586 28 C 4.876650 8.952119 10.866449 3.508777 7.915599 29 C 4.223787 7.725803 9.861715 3.509797 6.879833 30 C 5.069494 8.800628 10.853514 2.596070 7.944418 31 C 6.473673 9.958432 12.036904 1.157859 9.274109 32 H 3.328334 4.935347 5.914348 10.939698 2.141181 33 H 3.021871 2.719782 4.205535 9.465246 2.158578 34 H 3.983163 3.302077 3.914870 11.045193 2.200462 35 H 2.745699 5.332779 7.092715 9.261807 2.808155 36 H 4.029907 5.488412 6.788956 11.017037 2.767012 37 H 3.216610 6.408052 7.849742 10.085607 3.494075 38 H 3.793329 2.056060 4.155121 9.725338 1.936519 39 H 5.212223 3.584640 4.916250 11.443645 2.722620 40 H 7.580831 5.773852 5.178977 15.045211 4.715652 41 H 7.524696 5.210714 5.614656 13.910554 4.717539 42 H 6.390493 3.226154 2.154151 13.049835 3.916050 43 H 3.357917 7.318853 8.664984 7.727040 5.768926 44 H 7.261549 2.101834 2.150317 12.339751 4.910942 45 H 4.091766 8.458409 10.125633 5.636078 7.098653 46 H 2.465315 5.913268 8.071588 5.653778 4.793309 47 H 5.842039 9.910717 11.762679 3.486958 8.898067 48 H 4.859232 7.871157 10.070610 3.488244 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859986 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851140 4.491656 17 C 3.545276 3.662698 1.395439 3.581500 4.887162 18 C 3.670317 4.413635 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864487 5.826600 20 C 4.719823 4.818158 2.436562 4.643406 6.142646 21 C 4.797962 2.528503 3.431338 6.004338 5.389248 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055961 5.075969 2.789396 5.168413 6.510607 24 C 4.938172 5.557750 7.015992 5.309530 3.584436 25 C 5.598199 3.472857 4.011141 6.515066 6.178059 26 C 6.158348 6.705466 8.314000 6.566649 4.720265 27 C 5.220263 5.804070 7.018262 5.359187 4.124494 28 C 7.352375 7.842407 9.418108 7.639640 5.970766 29 C 6.583370 7.084643 8.291875 6.625578 5.510189 30 C 7.534128 8.007005 9.407915 7.664506 6.299916 31 C 8.917969 9.344203 10.716220 8.976318 7.720203 32 H 1.095212 2.810893 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638497 34 H 2.721003 1.089966 2.898344 4.204258 3.024632 35 H 2.159029 4.166128 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446556 2.690519 3.761482 3.748615 39 H 3.728866 3.918107 2.132587 3.568125 4.905854 40 H 5.161323 5.044254 3.425975 5.658813 6.477106 41 H 5.600208 5.738213 3.423518 5.337436 6.997304 42 H 4.941260 2.861602 3.750810 6.231783 5.522239 43 H 4.949314 5.355852 7.154964 5.826331 3.494614 44 H 6.457983 4.455882 4.798665 7.242048 7.036865 45 H 6.334392 6.879550 8.581734 6.861454 4.839882 46 H 4.573011 5.191749 6.164970 4.615524 3.722033 47 H 8.290733 8.752533 10.406926 8.609128 6.866845 48 H 7.054402 7.519997 8.542396 6.965642 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767125 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398106 4.190194 6.857566 4.126820 4.810257 22 C 6.645750 7.245279 1.368252 8.000833 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905305 7.744992 1.475048 9.253364 9.116279 25 C 4.530517 4.160762 7.376257 5.128556 4.793554 26 C 9.120743 9.105978 2.508358 10.482705 10.472965 27 C 8.091305 7.513274 2.483405 9.388924 8.886502 28 C 10.315661 10.099420 3.779041 11.669337 11.478149 29 C 9.414267 8.684321 3.762842 10.693713 10.045164 30 C 10.446905 9.911029 4.266838 11.764981 11.284586 31 C 11.800694 11.136587 5.705032 13.103475 12.499011 32 H 2.764790 3.838774 4.315548 3.982450 4.802751 33 H 4.122619 4.471436 3.646388 5.449181 5.723259 34 H 2.942623 4.212123 4.664338 4.231381 5.212360 35 H 4.562683 3.779964 4.065108 5.580952 4.942159 36 H 3.396569 2.952241 5.333822 4.171885 3.800951 37 H 4.583018 4.585396 4.292713 5.540186 5.537588 38 H 3.965329 2.860463 4.912201 5.016830 4.174281 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330074 4.696288 7.080699 3.993463 5.207726 43 H 7.560503 8.280082 2.212982 8.906815 9.541344 44 H 5.404995 4.680733 8.118808 5.875283 5.197065 45 H 9.245226 9.498285 2.735605 10.610030 10.839687 46 H 7.320705 6.546645 2.670843 8.573781 7.909262 47 H 11.252727 11.133499 4.656008 12.615141 12.510774 48 H 9.752983 8.767691 4.633069 10.977090 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758953 8.821418 0.000000 24 C 7.918224 2.537393 9.766433 0.000000 25 C 2.090236 7.695709 5.221106 8.150189 0.000000 26 C 9.003341 3.025037 11.070238 1.401045 9.316726 27 C 8.078590 3.766073 9.710871 1.400616 7.961524 28 C 10.076486 4.406672 12.172458 2.421670 10.187077 29 C 9.257048 4.947782 10.945538 2.421382 8.959819 30 C 10.190554 5.204645 12.115774 2.791943 10.024413 31 C 11.451336 6.618713 13.392891 4.230154 11.141247 32 H 4.771641 4.231917 4.832358 5.696926 5.925473 33 H 3.247461 3.810820 6.103122 4.673975 3.887819 34 H 2.644019 4.430028 5.190937 5.953015 4.134143 35 H 6.319821 4.864812 5.706900 4.855061 6.508482 36 H 5.987930 5.799207 4.310919 6.371330 6.459730 37 H 6.876799 4.681370 5.933980 5.332525 7.535323 38 H 3.771938 5.618755 5.064293 5.613403 3.253632 39 H 4.686743 7.215971 3.373129 7.353763 4.248619 40 H 4.576616 8.516312 2.162656 9.981159 5.824612 41 H 5.648965 9.387087 2.140922 9.782581 5.311078 42 H 1.081176 6.848190 4.882675 8.255972 3.151150 43 H 7.545268 1.079838 9.791166 2.941993 8.480714 44 H 3.134362 8.546855 5.754872 8.764138 1.080414 45 H 9.151754 2.730054 11.315509 2.161486 9.687330 46 H 7.431194 4.028048 8.798801 2.145880 7.197839 47 H 10.952627 5.071802 13.167735 3.406368 11.125345 48 H 9.584093 5.889879 11.097353 3.406282 9.060890 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777836 4.945374 6.873912 6.188586 7.049728 34 H 6.985797 6.416506 8.216169 7.736867 8.546345 35 H 6.174888 4.652195 7.114088 5.834931 6.967783 36 H 7.647701 6.341391 8.703457 7.575811 8.671488 37 H 6.463133 5.534446 7.556032 6.774797 7.691211 38 H 6.953309 5.251490 7.813091 6.339522 7.545550 39 H 8.744631 6.942993 9.630138 8.022090 9.308761 40 H 11.152241 10.223577 12.387284 11.555190 12.571282 41 H 11.163645 9.422907 12.095390 10.502763 11.794630 42 H 9.271270 8.578423 10.424443 9.811898 10.669310 43 H 2.918958 4.303484 4.249726 5.302155 5.278856 44 H 9.937165 8.431393 10.706462 9.320293 10.423648 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374537 3.334599 0.000000 34 H 9.924504 2.566973 1.782948 0.000000 35 H 8.216359 3.061723 4.256663 4.694776 0.000000 36 H 9.955446 2.505353 4.743359 4.526529 1.777876 37 H 9.003808 2.489528 4.906077 4.832809 1.774882 38 H 8.724919 4.038434 2.560080 3.504353 3.444077 39 H 10.465606 4.291174 4.512846 4.671385 3.443191 40 H 13.936264 4.519378 6.127594 4.697640 6.468636 41 H 12.945117 5.776037 6.578454 6.220293 5.492445 42 H 11.977016 4.679785 3.639200 2.536349 6.705830 43 H 6.621323 5.168724 4.626624 5.191913 5.927369 44 H 11.452007 6.865455 4.777051 5.185850 7.122941 45 H 4.587883 6.828335 5.988031 6.993161 6.630793 46 H 4.602632 5.585731 4.437692 5.914286 3.810973 47 H 2.673017 8.952835 7.771432 9.058224 8.129097 48 H 2.673021 8.063407 6.671894 8.275759 6.063586 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797244 0.000000 39 H 3.077623 4.621773 2.399859 0.000000 40 H 4.995297 6.212454 5.991674 4.955479 0.000000 41 H 4.453615 6.224429 4.735077 2.503623 4.296627 42 H 6.210652 6.993534 4.582502 5.349894 4.205981 43 H 6.844191 5.659188 6.596719 8.270921 9.355827 44 H 7.145240 8.296228 3.771423 4.611086 6.599768 45 H 7.949032 6.662822 7.476495 9.249029 11.191686 46 H 5.522665 4.943132 4.327215 5.919780 9.460111 47 H 9.684751 8.462124 8.848614 10.690274 13.295994 48 H 7.829895 7.198181 6.429643 8.000162 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132311 0.000000 43 H 10.429064 7.498145 0.000000 44 H 5.515674 4.167305 9.335128 0.000000 45 H 11.601646 9.297573 2.271422 10.387064 0.000000 46 H 8.400216 7.998499 4.771073 7.636423 4.294261 47 H 13.148880 11.253809 4.707472 11.655051 2.462724 48 H 10.447384 10.229893 6.321819 9.306460 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463649398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2998 211. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000437 -0.000003171 -0.000001857 2 9 0.000000258 -0.000002393 -0.000000616 3 9 -0.000000147 0.000001222 -0.000000295 4 8 -0.000000245 0.000001378 0.000000512 5 7 0.000000014 -0.000001185 0.000002950 6 7 0.000000110 -0.000000022 -0.000001361 7 7 -0.000000262 0.000000235 0.000003739 8 7 -0.000000139 -0.000001237 0.000004695 9 7 -0.000000321 0.000002748 0.000000141 10 6 0.000000003 -0.000000039 0.000000147 11 6 0.000000134 -0.000000423 -0.000001696 12 6 -0.000000022 -0.000001358 0.000001311 13 6 -0.000000047 0.000000320 -0.000000056 14 6 0.000000062 0.000001081 -0.000002784 15 6 0.000000289 -0.000001088 -0.000001565 16 6 0.000000123 -0.000000892 -0.000000298 17 6 -0.000000145 0.000001890 0.000000214 18 6 0.000000096 -0.000001194 -0.000001325 19 6 0.000000065 -0.000000619 -0.000000486 20 6 -0.000000248 0.000002236 0.000000094 21 6 0.000000024 -0.000002118 0.000003407 22 6 0.000000387 -0.000002797 -0.000001562 23 6 -0.000000000 0.000000994 -0.000000191 24 6 0.000000098 -0.000000263 -0.000001012 25 6 -0.000000399 0.000000228 0.000004697 26 6 0.000000198 -0.000001148 -0.000001266 27 6 -0.000000145 0.000001328 -0.000000460 28 6 0.000000050 -0.000000318 -0.000000884 29 6 -0.000000239 0.000002082 -0.000000261 30 6 -0.000000157 0.000001257 -0.000000383 31 6 0.000000041 0.000002115 -0.000000239 32 1 0.000000243 -0.000001448 -0.000002126 33 1 0.000000005 -0.000001366 0.000001524 34 1 0.000000196 -0.000002561 0.000000812 35 1 -0.000000012 0.000002006 -0.000002415 36 1 0.000000046 0.000001497 -0.000002894 37 1 0.000000197 0.000000679 -0.000004044 38 1 -0.000000175 0.000001536 0.000001759 39 1 -0.000000313 0.000002856 0.000000441 40 1 0.000000198 -0.000001611 -0.000000696 41 1 -0.000000329 0.000003443 0.000000296 42 1 0.000000098 -0.000003120 0.000002925 43 1 0.000000454 -0.000003725 -0.000001640 44 1 -0.000000481 0.000001041 0.000005743 45 1 0.000000311 -0.000002365 -0.000001703 46 1 -0.000000163 0.000001891 -0.000000339 47 1 0.000000181 -0.000000940 -0.000001151 48 1 -0.000000327 0.000003335 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005743 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000053 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.59D-11 DEPred=-8.16D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.15840527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 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2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 -0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.654675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560179 2.611994 2 9 0 -3.552203 -0.911030 1.745667 3 9 0 -6.943083 -0.983025 -1.477783 4 8 0 -0.785013 0.298125 -1.230239 5 7 0 -2.192970 2.003643 0.779011 6 7 0 1.566529 -1.041456 0.239806 7 7 0 -1.985855 2.739944 -0.332044 8 7 0 -3.815929 3.469110 0.763758 9 7 0 8.688768 0.796616 -1.724845 10 6 0 -1.505400 -0.183548 -0.122295 11 6 0 -0.868998 -1.543436 0.285278 12 6 0 -1.379004 0.831669 1.039048 13 6 0 -2.976902 -0.398785 -0.489384 14 6 0 -0.780946 -2.493040 -0.912067 15 6 0 0.495677 -1.356675 0.897384 16 6 0 -3.934026 -0.757209 0.457716 17 6 0 -3.423588 -0.245653 -1.802500 18 6 0 2.664843 -0.936514 1.069393 19 6 0 -5.270649 -0.959314 0.161977 20 6 0 -4.756610 -0.439907 -2.153050 21 6 0 -3.293465 2.441132 1.410251 22 6 0 2.410085 -1.179640 2.391551 23 6 0 -5.655604 -0.793367 -1.159904 24 6 0 3.969118 -0.574432 0.483278 25 6 0 -2.982692 3.607688 -0.296105 26 6 0 5.153923 -0.668041 1.225167 27 6 0 4.027193 -0.127075 -0.842703 28 6 0 6.370069 -0.314289 0.662841 29 6 0 5.239207 0.227655 -1.415831 30 6 0 6.414209 0.136019 -0.662032 31 6 0 7.674189 0.501980 -1.251078 32 1 0 -1.523726 -1.975483 1.049580 33 1 0 -0.333109 1.138583 1.117528 34 1 0 -1.706379 0.406854 1.987933 35 1 0 -0.117202 -2.072671 -1.668211 36 1 0 -1.769032 -2.648662 -1.351139 37 1 0 -0.384591 -3.459324 -0.593080 38 1 0 -1.019286 1.235602 -1.346964 39 1 0 -2.698146 0.024344 -2.560901 40 1 0 -5.980147 -1.232946 0.932588 41 1 0 -5.100887 -0.322012 -3.173275 42 1 0 -3.660533 1.989037 2.321192 43 1 0 3.088546 -1.148563 3.231059 44 1 0 -3.105033 4.364409 -1.057486 45 1 0 5.132277 -1.031759 2.246778 46 1 0 3.108898 -0.059953 -1.414124 47 1 0 7.285544 -0.389804 1.238640 48 1 0 5.282080 0.576197 -2.441605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536162 4.239742 6.294795 0.000000 5 N 4.972953 3.358163 6.047882 2.988012 0.000000 6 N 2.561387 5.337232 8.681418 3.079814 4.867977 7 N 5.886532 4.483296 6.304548 2.865529 1.348881 8 N 7.040645 4.496590 5.884310 4.818467 2.186739 9 N 9.346853 12.837519 15.734768 9.499771 11.231137 10 C 3.803265 2.864946 5.660822 1.406593 2.463516 11 C 2.835444 3.119658 6.349563 2.386460 3.818172 12 C 3.568463 2.873866 6.370756 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416387 2.827549 14 C 3.954425 4.152851 6.369624 2.809244 5.007365 15 C 1.745486 4.159750 7.817684 2.984176 4.305179 16 C 5.219135 1.352134 3.584909 3.725481 3.279757 17 C 6.216646 3.612307 3.610541 2.754134 3.638399 18 C 2.535675 6.253772 9.939945 4.325985 5.685700 19 C 6.529113 2.337405 2.342309 4.862134 4.316475 20 C 7.368812 4.107621 2.351941 4.143652 4.597844 21 C 5.815155 3.378822 5.778002 4.225755 1.341996 22 C 1.715946 6.003182 10.123841 5.050723 5.824232 23 C 7.474327 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633950 11.094541 5.128280 6.686198 25 C 7.007690 4.991192 6.177031 4.081128 2.086264 26 C 4.701166 8.725056 12.399303 6.498727 7.830312 27 C 4.971841 8.047452 11.021929 4.846473 6.772026 28 C 6.076209 9.999005 13.500722 7.426574 8.871975 29 C 6.289649 9.411726 12.242458 6.027490 7.950391 30 C 6.757453 10.306440 13.428885 7.223430 8.924581 31 C 8.191467 11.705083 14.694260 8.461683 10.185140 32 H 2.791065 2.394226 6.061515 3.303417 4.044074 33 H 3.270018 3.867563 7.411385 2.534285 2.078943 34 H 3.209299 2.280916 6.431642 3.349234 2.061067 35 H 4.397427 4.980282 6.914929 2.501692 5.187874 36 H 4.821209 3.973572 5.437020 3.109093 5.134316 37 H 3.894848 4.690129 7.066016 3.832066 5.915815 38 H 5.159967 4.537408 6.326990 0.973331 2.546996 39 H 6.416329 4.488972 4.495267 2.346422 3.915079 40 H 6.945638 2.580627 2.607603 5.831930 4.984155 41 H 8.321794 5.190506 2.589462 4.773545 5.430029 42 H 5.669841 2.958607 5.834424 4.872419 2.128915 43 H 2.452485 6.808991 11.083058 6.082807 6.621431 44 H 7.964816 5.990650 6.595629 4.684763 3.126947 45 H 4.427669 8.699764 12.636814 6.990891 8.063948 46 H 4.900803 7.421516 10.094476 3.914662 6.097383 47 H 6.778661 10.862114 14.497748 8.467733 9.786831 48 H 7.115446 9.888865 12.361826 6.193089 8.263555 6 7 8 9 10 6 N 0.000000 7 N 5.219716 0.000000 8 N 7.042059 2.254249 0.000000 9 N 7.613453 10.939104 13.027004 0.000000 10 C 3.209964 2.970125 4.411978 10.365807 0.000000 11 C 2.487135 4.469430 5.834292 10.043273 1.555769 12 C 3.580998 2.426866 3.601456 10.440324 1.547696 13 C 4.646236 3.295232 4.151499 11.791659 1.531796 14 C 2.990743 5.401144 6.896865 10.057730 2.546041 15 C 1.295568 4.944875 6.472713 8.867892 2.533827 16 C 5.512203 4.080340 4.239031 12.903987 2.561977 17 C 5.450282 3.625342 4.532006 12.157365 2.550762 18 C 1.380407 6.091746 7.842407 6.862884 4.402046 19 C 6.838114 4.971764 4.699925 14.195377 3.854831 20 C 6.787466 4.593974 4.967199 13.508906 3.841881 21 C 6.092447 2.198801 1.321991 12.494286 3.526305 22 C 2.315317 6.488867 7.938755 7.763516 4.758429 23 C 7.360702 5.161075 5.025295 14.443276 4.321192 24 C 2.459639 6.863785 8.777007 5.388013 5.521762 25 C 6.526649 1.322102 1.355286 12.089930 4.072601 26 C 3.738954 8.063232 9.888740 4.831451 6.811533 27 C 2.839504 6.681117 8.776550 4.833391 5.579584 28 C 4.876652 8.952073 10.866409 3.508778 7.915589 29 C 4.223784 7.725783 9.861701 3.509797 6.879830 30 C 5.069494 8.800591 10.853484 2.596070 7.944410 31 C 6.473673 9.958391 12.036870 1.157859 9.274101 32 H 3.328335 4.935352 5.914346 10.939698 2.141181 33 H 3.021852 2.719777 4.205538 9.465215 2.158579 34 H 3.983149 3.302077 3.914872 11.045168 2.200462 35 H 2.745702 5.332774 7.092700 9.261811 2.808155 36 H 4.029911 5.488410 6.788940 11.017041 2.767010 37 H 3.216620 6.408050 7.849732 10.085621 3.494074 38 H 3.793319 2.056056 4.155108 9.725318 1.936520 39 H 5.212230 3.584641 4.916220 11.443654 2.722620 40 H 7.580826 5.773865 5.178964 15.045203 4.715652 41 H 7.524703 5.210719 5.614619 13.910567 4.717539 42 H 6.390480 3.226154 2.154151 13.049809 3.916038 43 H 3.357917 7.318862 8.665002 7.727043 5.768932 44 H 7.261531 2.101835 2.150317 12.339702 4.910939 45 H 4.091772 8.458362 10.125590 5.636078 7.098643 46 H 2.465307 5.913276 8.071598 5.653778 4.793313 47 H 5.842042 9.910661 11.762629 3.486958 8.898055 48 H 4.859227 7.871146 10.070605 3.488245 7.212926 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851146 4.491652 17 C 3.545277 3.662696 1.395439 3.581505 4.887165 18 C 3.670317 4.413625 5.877774 4.268773 2.216169 19 C 4.441952 4.372846 2.449436 4.864495 5.826597 20 C 4.719825 4.818155 2.436562 4.643414 6.142648 21 C 4.797957 2.528503 3.431320 6.004329 5.389246 22 C 3.914220 4.497979 6.158665 4.777195 2.434920 23 C 5.055962 5.075967 2.789396 5.168423 6.510607 24 C 4.938171 5.557733 7.015990 5.309534 3.584436 25 C 5.598195 3.472857 4.011137 6.515057 6.178055 26 C 6.158351 6.705439 8.313995 6.566663 4.720267 27 C 5.220259 5.804062 7.018263 5.359179 4.124491 28 C 7.352377 7.842377 9.418101 7.639654 5.970768 29 C 6.583366 7.084630 8.291875 6.625573 5.510186 30 C 7.534127 8.006983 9.407912 7.664511 6.299916 31 C 8.917968 9.344178 10.716217 8.976323 7.720203 32 H 1.095213 2.810900 2.639339 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638497 34 H 2.721006 1.089966 2.898342 4.204261 3.024629 35 H 2.159029 4.166124 3.517017 1.090422 2.733231 36 H 2.170126 4.240026 2.695091 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446552 2.690526 3.761478 3.748615 39 H 3.728868 3.918105 2.132587 3.568127 4.905859 40 H 5.161323 5.044253 3.425975 5.658822 6.477101 41 H 5.600210 5.738211 3.423518 5.337445 6.997308 42 H 4.941253 2.861603 3.750785 6.231773 5.522237 43 H 4.949314 5.355860 7.154966 5.826326 3.494613 44 H 6.457979 4.455882 4.798664 7.242039 7.036862 45 H 6.334399 6.879517 8.581727 6.861476 4.839887 46 H 4.573003 5.191754 6.164975 4.615503 3.722028 47 H 8.290737 8.752498 10.406918 8.609147 6.866847 48 H 7.054396 7.519990 8.542397 6.965629 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767130 0.000000 19 C 1.383788 2.789286 7.987237 0.000000 20 C 2.755617 1.391966 8.106092 2.427626 0.000000 21 C 3.398092 4.190169 6.857559 4.126800 4.810228 22 C 6.645744 7.245283 1.368252 8.000826 8.518340 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905298 7.744997 1.475048 9.253359 9.116285 25 C 4.530520 4.160751 7.376246 5.128557 4.793543 26 C 9.120732 9.105980 2.508359 10.482696 10.472968 27 C 8.091302 7.513282 2.483405 9.388923 8.886510 28 C 10.315650 10.099422 3.779041 11.669329 11.478153 29 C 9.414263 8.684328 3.762842 10.693711 10.045173 30 C 10.446898 9.911034 4.266838 11.764976 11.284593 31 C 11.800686 11.136591 5.705033 13.103470 12.499019 32 H 2.764786 3.838769 4.315548 3.982446 4.802746 33 H 4.122619 4.471435 3.646376 5.449180 5.723258 34 H 2.942621 4.212120 4.664326 4.231377 5.212356 35 H 4.562691 3.779976 4.065109 5.580965 4.942175 36 H 3.396579 2.952242 5.333824 4.171898 3.800958 37 H 4.583022 4.585399 4.292718 5.540192 5.537593 38 H 3.965335 2.860472 4.912197 5.016837 4.174290 39 H 3.354143 1.083668 6.547056 3.872909 2.149220 40 H 2.153703 3.871879 8.651152 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330046 4.696256 7.080694 3.993427 5.207686 43 H 7.560497 8.280088 2.212982 8.906808 9.541347 44 H 5.405001 4.680725 8.118797 5.875288 5.197058 45 H 9.245214 9.498287 2.735606 10.610020 10.839690 46 H 7.320706 6.546655 2.670843 8.573784 7.909273 47 H 11.252714 11.133500 4.656008 12.615131 12.510777 48 H 9.752982 8.767699 4.633069 10.977091 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758926 8.821415 0.000000 24 C 7.918208 2.537393 9.766434 0.000000 25 C 2.090236 7.695716 5.221100 8.150167 0.000000 26 C 9.003310 3.025035 11.070237 1.401045 9.316686 27 C 8.078585 3.766076 9.710876 1.400617 7.961514 28 C 10.076451 4.406671 12.172457 2.421670 10.187032 29 C 9.257037 4.947785 10.945542 2.421382 8.959801 30 C 10.190528 5.204646 12.115776 2.791944 10.024377 31 C 11.451307 6.618715 13.392894 4.230155 11.141207 32 H 4.771640 4.231916 4.832353 5.696926 5.925475 33 H 3.247465 3.810827 6.103121 4.673954 3.887818 34 H 2.644021 4.430028 5.190933 5.952997 4.134144 35 H 6.319810 4.864808 5.706916 4.855063 6.508471 36 H 5.987919 5.799205 4.310931 6.371333 6.459720 37 H 6.876792 4.681366 5.933986 5.332534 7.535316 38 H 3.771927 5.618761 5.064302 5.613393 3.253623 39 H 4.686718 7.215981 3.373129 7.353772 4.248603 40 H 4.576600 8.516302 2.162656 9.981151 5.824617 41 H 5.648933 9.387093 2.140922 9.782591 5.311064 42 H 1.081176 6.848201 4.882634 8.255959 3.151150 43 H 7.545285 1.079838 9.791163 2.941995 8.480728 44 H 3.134362 8.546862 5.754872 8.764115 1.080414 45 H 9.151715 2.730048 11.315507 2.161486 9.687283 46 H 7.431204 4.028052 8.798808 2.145880 7.197849 47 H 10.952583 5.071799 13.167732 3.406368 11.125289 48 H 9.584089 5.889883 11.097360 3.406282 9.060881 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148987 8.075960 7.527904 8.390403 33 H 5.777802 4.945364 6.873876 6.188571 7.049700 34 H 6.985769 6.416497 8.216139 7.736853 8.546322 35 H 6.174900 4.652184 7.114099 5.834923 6.967786 36 H 7.647714 6.341382 8.703469 7.575804 8.671491 37 H 6.463158 5.534440 7.556058 6.774794 7.691224 38 H 6.953289 5.251487 7.813069 6.339514 7.545533 39 H 8.744639 6.943005 9.630146 8.022101 9.308770 40 H 11.152230 10.223573 12.387272 11.555186 12.571274 41 H 11.163654 9.422920 12.095399 10.502776 11.794642 42 H 9.271244 8.578420 10.424414 9.811890 10.669289 43 H 2.918953 4.303491 4.249724 5.302161 5.278859 44 H 9.937123 8.431382 10.706413 9.320273 10.423609 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374507 3.334605 0.000000 34 H 9.924480 2.566982 1.782948 0.000000 35 H 8.216362 3.061722 4.256655 4.694776 0.000000 36 H 9.955450 2.505354 4.743355 4.526534 1.777876 37 H 9.003822 2.489527 4.906076 4.832813 1.774883 38 H 8.724901 4.038435 2.560073 3.504350 3.444072 39 H 10.465615 4.291171 4.512846 4.671383 3.443202 40 H 13.936256 4.519373 6.127593 4.697636 6.468648 41 H 12.945129 5.776033 6.578453 6.220289 5.492462 42 H 11.976993 4.679782 3.639207 2.536352 6.705819 43 H 6.621327 5.168723 4.626637 5.191916 5.927364 44 H 11.451963 6.865456 4.777049 5.185851 7.122929 45 H 4.587883 6.828343 5.987991 6.993127 6.630813 46 H 4.602633 5.585723 4.437698 5.914288 3.810948 47 H 2.673017 8.952840 7.771390 9.058189 8.129113 48 H 2.673021 8.063401 6.671885 8.275751 6.063571 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797240 0.000000 39 H 3.077618 4.621774 2.399867 0.000000 40 H 4.995312 6.212461 5.991680 4.955479 0.000000 41 H 4.453621 6.224435 4.735086 2.503623 4.296627 42 H 6.210639 6.993527 4.582491 5.349864 4.205949 43 H 6.844187 5.659181 6.596729 8.270932 9.355815 44 H 7.145228 8.296220 3.771414 4.611071 6.599776 45 H 7.949054 6.662860 7.476473 9.249036 11.191673 46 H 5.522643 4.943107 4.327225 5.919795 9.460112 47 H 9.684769 8.462158 8.848587 10.690281 13.295980 48 H 7.829880 7.198169 6.429640 8.000174 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132270 0.000000 43 H 10.429070 7.498164 0.000000 44 H 5.515662 4.167306 9.335143 0.000000 45 H 11.601654 9.297540 2.271407 10.387014 0.000000 46 H 8.400230 7.998509 4.771081 7.636433 4.294261 47 H 13.148888 11.253772 4.707466 11.654991 2.462723 48 H 10.447399 10.229892 6.321828 9.306449 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471429914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000312 -0.000003000 -0.000001852 2 9 0.000000231 -0.000002444 -0.000000530 3 9 -0.000000109 0.000001242 -0.000000315 4 8 -0.000000054 0.000001378 0.000000591 5 7 -0.000000133 -0.000001002 0.000002804 6 7 0.000000110 -0.000000276 -0.000001369 7 7 -0.000000232 0.000000233 0.000003539 8 7 -0.000000181 -0.000001162 0.000004844 9 7 -0.000000151 0.000002731 0.000000061 10 6 0.000000024 -0.000000063 0.000000101 11 6 0.000000136 -0.000000487 -0.000001594 12 6 0.000000167 -0.000001467 0.000001314 13 6 -0.000000031 0.000000366 -0.000000143 14 6 0.000000089 0.000000995 -0.000002856 15 6 0.000000136 -0.000001130 -0.000001563 16 6 0.000000090 -0.000000863 -0.000000409 17 6 -0.000000226 0.000001936 0.000000215 18 6 0.000000220 -0.000001016 -0.000001367 19 6 0.000000016 -0.000000634 -0.000000467 20 6 -0.000000195 0.000002235 0.000000132 21 6 -0.000000096 -0.000001969 0.000003364 22 6 0.000000332 -0.000002787 -0.000001559 23 6 -0.000000018 0.000000926 -0.000000170 24 6 0.000000038 -0.000000281 -0.000001078 25 6 -0.000000378 0.000000033 0.000004929 26 6 0.000000203 -0.000001080 -0.000001195 27 6 -0.000000068 0.000001264 -0.000000531 28 6 0.000000205 -0.000000353 -0.000001075 29 6 -0.000000146 0.000002139 -0.000000148 30 6 -0.000000036 0.000001253 -0.000000431 31 6 -0.000000444 0.000002073 -0.000000025 32 1 0.000000340 -0.000001371 -0.000002145 33 1 0.000000020 -0.000001426 0.000001557 34 1 0.000000203 -0.000002567 0.000000769 35 1 -0.000000048 0.000001973 -0.000002375 36 1 0.000000064 0.000001490 -0.000002892 37 1 0.000000186 0.000000661 -0.000004037 38 1 -0.000000318 0.000001573 0.000001700 39 1 -0.000000287 0.000002883 0.000000460 40 1 0.000000204 -0.000001620 -0.000000697 41 1 -0.000000336 0.000003432 0.000000294 42 1 0.000000119 -0.000003096 0.000002933 43 1 0.000000456 -0.000003703 -0.000001611 44 1 -0.000000429 0.000001013 0.000005793 45 1 0.000000338 -0.000002365 -0.000001752 46 1 -0.000000133 0.000001972 -0.000000272 47 1 0.000000147 -0.000000986 -0.000001183 48 1 -0.000000334 0.000003347 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005793 RMS 0.000001583 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 0.000000050 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= 2.32D-11 DEPred=-1.65D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.46728072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095628D-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 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 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2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12611 D5 -2.89203 0.00000 0.00000 -0.00001 -0.00001 -2.89204 D6 -0.81314 -0.00000 0.00000 -0.00001 -0.00001 -0.81316 D7 1.30981 -0.00000 0.00000 -0.00001 -0.00001 1.30980 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 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-0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.320625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560139 2.612004 2 9 0 -3.552212 -0.911030 1.745662 3 9 0 -6.943074 -0.983046 -1.477806 4 8 0 -0.785010 0.298131 -1.230231 5 7 0 -2.192985 2.003645 0.779014 6 7 0 1.566531 -1.041453 0.239808 7 7 0 -1.985878 2.739944 -0.332043 8 7 0 -3.815942 3.469116 0.763774 9 7 0 8.688777 0.796584 -1.724856 10 6 0 -1.505401 -0.183544 -0.122291 11 6 0 -0.868996 -1.543429 0.285286 12 6 0 -1.379013 0.831675 1.039053 13 6 0 -2.976901 -0.398786 -0.489387 14 6 0 -0.780943 -2.493038 -0.912054 15 6 0 0.495679 -1.356662 0.897390 16 6 0 -3.934028 -0.757213 0.457709 17 6 0 -3.423580 -0.245658 -1.802505 18 6 0 2.664846 -0.936501 1.069394 19 6 0 -5.270649 -0.959324 0.161963 20 6 0 -4.756600 -0.439919 -2.153062 21 6 0 -3.293474 2.441137 1.410263 22 6 0 2.410086 -1.179608 2.391556 23 6 0 -5.655597 -0.793381 -1.159921 24 6 0 3.969121 -0.574429 0.483276 25 6 0 -2.982713 3.607690 -0.296097 26 6 0 5.153931 -0.668073 1.225154 27 6 0 4.027194 -0.127048 -0.842697 28 6 0 6.370079 -0.314330 0.662825 29 6 0 5.239210 0.227675 -1.415827 30 6 0 6.414216 0.136004 -0.662039 31 6 0 7.674196 0.501956 -1.251088 32 1 0 -1.523722 -1.975474 1.049591 33 1 0 -0.333120 1.138593 1.117536 34 1 0 -1.706389 0.406858 1.987937 35 1 0 -0.117201 -2.072671 -1.668202 36 1 0 -1.769029 -2.648664 -1.351125 37 1 0 -0.384584 -3.459319 -0.593064 38 1 0 -1.019294 1.235605 -1.346964 39 1 0 -2.698136 0.024340 -2.560904 40 1 0 -5.980149 -1.232958 0.932571 41 1 0 -5.100872 -0.322027 -3.173289 42 1 0 -3.660535 1.989045 2.321208 43 1 0 3.088548 -1.148518 3.231063 44 1 0 -3.105058 4.364410 -1.057477 45 1 0 5.132287 -1.031814 2.246757 46 1 0 3.108896 -0.059899 -1.414110 47 1 0 7.285557 -0.389873 1.238616 48 1 0 5.282080 0.576236 -2.441594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972937 3.358160 6.047884 2.988015 0.000000 6 N 2.561388 5.337241 8.681416 3.079813 4.867990 7 N 5.886518 4.483288 6.304539 2.865532 1.348880 8 N 7.040627 4.496592 5.884333 4.818480 2.186739 9 N 9.346852 12.837534 15.734767 9.499777 11.231167 10 C 3.803257 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349563 2.386460 3.818173 12 C 3.568449 2.873867 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954430 4.152847 6.369616 2.809248 5.007367 15 C 1.745486 4.159756 7.817684 2.984171 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216642 3.612307 3.610541 2.754135 3.638402 18 C 2.535675 6.253782 9.939945 4.325980 5.685710 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815136 3.378826 5.778023 4.225764 1.341996 22 C 1.715946 6.003192 10.123843 5.050712 5.824230 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633962 11.094540 5.128278 6.686216 25 C 7.007674 4.991187 6.177034 4.081138 2.086264 26 C 4.701166 8.725073 12.399304 6.498730 7.830344 27 C 4.971840 8.047461 11.021926 4.846469 6.772032 28 C 6.076209 9.999022 13.500723 7.426578 8.872010 29 C 6.289648 9.411735 12.242455 6.027490 7.950403 30 C 6.757452 10.306454 13.428884 7.223433 8.924607 31 C 8.191466 11.705097 14.694258 8.461687 10.185168 32 H 2.791066 2.394228 6.061520 3.303417 4.044071 33 H 3.269998 3.867564 7.411386 2.534283 2.078944 34 H 3.209286 2.280918 6.431646 3.349234 2.061067 35 H 4.397432 4.980279 6.914916 2.501697 5.187879 36 H 4.821213 3.973563 5.437010 3.109102 5.134317 37 H 3.894858 4.690126 7.066009 3.832069 5.915816 38 H 5.159956 4.537406 6.326982 0.973331 2.547002 39 H 6.416323 4.488973 4.495267 2.346423 3.915083 40 H 6.945645 2.580627 2.607604 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430033 42 H 5.669822 2.958618 5.834458 4.872428 2.128915 43 H 2.452485 6.809002 11.083062 6.082795 6.621425 44 H 7.964800 5.990644 6.595629 4.684772 3.126946 45 H 4.427669 8.699782 12.636815 6.990895 8.063987 46 H 4.900802 7.421519 10.094471 3.914652 6.097372 47 H 6.778662 10.862133 14.497749 8.467739 9.786875 48 H 7.115444 9.888872 12.361822 6.193087 8.263559 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939143 13.027038 0.000000 10 C 3.209968 2.970124 4.411987 10.365816 0.000000 11 C 2.487135 4.469430 5.834299 10.043275 1.555769 12 C 3.581010 2.426867 3.601457 10.440347 1.547696 13 C 4.646238 3.295226 4.151514 11.791664 1.531797 14 C 2.990739 5.401146 6.896875 10.057726 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512208 4.080331 4.239041 12.903996 2.561977 17 C 5.450280 3.625336 4.532028 12.157364 2.550762 18 C 1.380407 6.091758 7.842415 6.862884 4.402047 19 C 6.838117 4.971755 4.699940 14.195383 3.854832 20 C 6.787463 4.593967 4.967225 13.508903 3.841881 21 C 6.092459 2.198801 1.321991 12.494314 3.526313 22 C 2.315317 6.488866 7.938749 7.763514 4.758426 23 C 7.360701 5.161066 5.025317 14.443276 4.321192 24 C 2.459640 6.863806 8.777023 5.388013 5.521766 25 C 6.526665 1.322102 1.355286 12.089969 4.072605 26 C 3.738952 8.063270 9.888773 4.831451 6.811541 27 C 2.839509 6.681126 8.776555 4.833391 5.579586 28 C 4.876650 8.952115 10.866447 3.508777 7.915598 29 C 4.223787 7.725800 9.861712 3.509797 6.879834 30 C 5.069495 8.800624 10.853511 2.596070 7.944418 31 C 6.473674 9.958427 12.036900 1.157859 9.274109 32 H 3.328334 4.935349 5.914349 10.939698 2.141181 33 H 3.021868 2.719782 4.205535 9.465242 2.158579 34 H 3.983161 3.302077 3.914870 11.045189 2.200462 35 H 2.745699 5.332779 7.092713 9.261808 2.808156 36 H 4.029908 5.488411 6.788953 11.017038 2.767011 37 H 3.216613 6.408052 7.849741 10.085611 3.494075 38 H 3.793327 2.056060 4.155120 9.725337 1.936520 39 H 5.212224 3.584639 4.916244 11.443650 2.722620 40 H 7.580830 5.773855 5.178975 15.045211 4.715652 41 H 7.524697 5.210713 5.614648 13.910560 4.717539 42 H 6.390490 3.226154 2.154151 13.049832 3.916048 43 H 3.357917 7.318857 8.664989 7.727039 5.768928 44 H 7.261546 2.101834 2.150317 12.339746 4.910943 45 H 4.091767 8.458407 10.125631 5.636078 7.098652 46 H 2.465315 5.913266 8.071586 5.653778 4.793310 47 H 5.842040 9.910713 11.762676 3.486958 8.898066 48 H 4.859232 7.871153 10.070607 3.488245 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859986 2.489017 0.000000 16 C 3.168957 3.064413 1.393396 3.851141 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670316 4.413634 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449437 4.864489 5.826600 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797962 2.528503 3.431335 6.004336 5.389248 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168416 6.510607 24 C 4.938172 5.557748 7.015993 5.309531 3.584436 25 C 5.598199 3.472858 4.011141 6.515065 6.178059 26 C 6.158348 6.705464 8.314001 6.566650 4.720265 27 C 5.220264 5.804068 7.018263 5.359188 4.124494 28 C 7.352375 7.842404 9.418108 7.639641 5.970766 29 C 6.583371 7.084640 8.291877 6.625579 5.510189 30 C 7.534128 8.007003 9.407916 7.664507 6.299917 31 C 8.917969 9.344199 10.716221 8.976319 7.720203 32 H 1.095212 2.810895 2.639342 2.160473 2.117562 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721004 1.089966 2.898344 4.204259 3.024632 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690520 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568126 4.905855 40 H 5.161323 5.044254 3.425975 5.658815 6.477105 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941259 2.861602 3.750805 6.231781 5.522238 43 H 4.949314 5.355854 7.154965 5.826329 3.494613 44 H 6.457984 4.455883 4.798666 7.242047 7.036866 45 H 6.334392 6.879547 8.581733 6.861454 4.839882 46 H 4.573011 5.191747 6.164972 4.615525 3.722033 47 H 8.290733 8.752530 10.406926 8.609129 6.866845 48 H 7.054402 7.519994 8.542397 6.965643 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398104 4.190188 6.857566 4.126816 4.810250 22 C 6.645749 7.245280 1.368252 8.000832 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905305 7.744994 1.475048 9.253364 9.116281 25 C 4.530519 4.160760 7.376256 5.128557 4.793551 26 C 9.120742 9.105980 2.508359 10.482704 10.472966 27 C 8.091305 7.513277 2.483405 9.388925 8.886505 28 C 10.315660 10.099422 3.779041 11.669337 11.478152 29 C 9.414268 8.684325 3.762842 10.693714 10.045168 30 C 10.446905 9.911032 4.266838 11.764981 11.284589 31 C 11.800694 11.136590 5.705032 13.103476 12.499015 32 H 2.764790 3.838773 4.315548 3.982450 4.802751 33 H 4.122620 4.471436 3.646386 5.449181 5.723258 34 H 2.942623 4.212122 4.664336 4.231381 5.212359 35 H 4.562685 3.779968 4.065108 5.580956 4.942164 36 H 3.396571 2.952241 5.333822 4.171888 3.800952 37 H 4.583019 4.585397 4.292714 5.540187 5.537589 38 H 3.965330 2.860464 4.912201 5.016831 4.174282 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330069 4.696281 7.080698 3.993456 5.207717 43 H 7.560502 8.280084 2.212982 8.906814 9.541345 44 H 5.404998 4.680732 8.118807 5.875285 5.197064 45 H 9.245225 9.498286 2.735605 10.610028 10.839688 46 H 7.320706 6.546648 2.670844 8.573783 7.909266 47 H 11.252726 11.133501 4.656008 12.615140 12.510776 48 H 9.752984 8.767695 4.633069 10.977092 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758947 8.821417 0.000000 24 C 7.918222 2.537393 9.766434 0.000000 25 C 2.090236 7.695712 5.221104 8.150187 0.000000 26 C 9.003339 3.025036 11.070239 1.401045 9.316723 27 C 8.078588 3.766073 9.710874 1.400616 7.961522 28 C 10.076483 4.406672 12.172459 2.421670 10.187074 29 C 9.257046 4.947782 10.945540 2.421382 8.959816 30 C 10.190551 5.204645 12.115776 2.791943 10.024409 31 C 11.451332 6.618713 13.392894 4.230154 11.141243 32 H 4.771641 4.231916 4.832358 5.696926 5.925475 33 H 3.247462 3.810822 6.103122 4.673972 3.887819 34 H 2.644019 4.430029 5.190936 5.953012 4.134143 35 H 6.319820 4.864810 5.706904 4.855061 6.508481 36 H 5.987928 5.799206 4.310922 6.371330 6.459728 37 H 6.876798 4.681369 5.933981 5.332527 7.535322 38 H 3.771937 5.618757 5.064294 5.613403 3.253632 39 H 4.686737 7.215974 3.373129 7.353766 4.248616 40 H 4.576613 8.516310 2.162656 9.981158 5.824614 41 H 5.648957 9.387089 2.140922 9.782584 5.311074 42 H 1.081176 6.848193 4.882666 8.255970 3.151150 43 H 7.545273 1.079838 9.791166 2.941993 8.480718 44 H 3.134362 8.546858 5.754872 8.764136 1.080414 45 H 9.151752 2.730052 11.315509 2.161486 9.687328 46 H 7.431192 4.028048 8.798804 2.145881 7.197838 47 H 10.952624 5.071801 13.167736 3.406368 11.125341 48 H 9.584091 5.889879 11.097356 3.406282 9.060887 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777833 4.945371 6.873909 6.188583 7.049724 34 H 6.985794 6.416503 8.216165 7.736864 8.546342 35 H 6.174888 4.652195 7.114088 5.834931 6.967784 36 H 7.647701 6.341391 8.703458 7.575812 8.671488 37 H 6.463135 5.534449 7.556036 6.774800 7.691214 38 H 6.953308 5.251490 7.813090 6.339521 7.545549 39 H 8.744634 6.942997 9.630142 8.022094 9.308765 40 H 11.152240 10.223577 12.387283 11.555191 12.571281 41 H 11.163648 9.422912 12.095393 10.502768 11.794635 42 H 9.271268 8.578421 10.424441 9.811896 10.669307 43 H 2.918957 4.303485 4.249725 5.302155 5.278855 44 H 9.937163 8.431390 10.706459 9.320289 10.423645 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374533 3.334601 0.000000 34 H 9.924500 2.566976 1.782948 0.000000 35 H 8.216359 3.061723 4.256662 4.694777 0.000000 36 H 9.955447 2.505354 4.743358 4.526530 1.777876 37 H 9.003812 2.489527 4.906078 4.832810 1.774883 38 H 8.724919 4.038434 2.560079 3.504352 3.444075 39 H 10.465611 4.291174 4.512846 4.671384 3.443195 40 H 13.936264 4.519377 6.127594 4.697640 6.468639 41 H 12.945122 5.776037 6.578453 6.220292 5.492451 42 H 11.977014 4.679785 3.639201 2.536349 6.705828 43 H 6.621323 5.168724 4.626628 5.191915 5.927367 44 H 11.452003 6.865456 4.777051 5.185850 7.122941 45 H 4.587883 6.828334 5.988028 6.993158 6.630793 46 H 4.602632 5.585731 4.437690 5.914284 3.810973 47 H 2.673017 8.952835 7.771429 9.058221 8.129097 48 H 2.673021 8.063407 6.671890 8.275756 6.063587 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077622 4.621774 2.399859 0.000000 40 H 4.995300 6.212455 5.991675 4.955479 0.000000 41 H 4.453617 6.224431 4.735078 2.503623 4.296627 42 H 6.210650 6.993533 4.582500 5.349888 4.205975 43 H 6.844190 5.659186 6.596722 8.270924 9.355825 44 H 7.145237 8.296228 3.771423 4.611083 6.599770 45 H 7.949033 6.662824 7.476494 9.249032 11.191684 46 H 5.522665 4.943134 4.327215 5.919785 9.460112 47 H 9.684752 8.462128 8.848613 10.690278 13.295993 48 H 7.829895 7.198184 6.429642 8.000167 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132302 0.000000 43 H 10.429066 7.498150 0.000000 44 H 5.515671 4.167305 9.335133 0.000000 45 H 11.601648 9.297572 2.271420 10.387062 0.000000 46 H 8.400221 7.998498 4.771073 7.636421 4.294261 47 H 13.148883 11.253807 4.707471 11.655047 2.462724 48 H 10.447390 10.229891 6.321820 9.306456 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463906931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2822. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000542 -0.000003337 -0.000001812 2 9 0.000000285 -0.000002379 -0.000000712 3 9 -0.000000073 0.000001244 -0.000000294 4 8 -0.000000287 0.000001507 0.000000539 5 7 0.000000028 -0.000001233 0.000002568 6 7 0.000000041 -0.000000188 -0.000001267 7 7 -0.000000274 0.000000247 0.000003945 8 7 -0.000000302 -0.000001233 0.000004697 9 7 -0.000000371 0.000002753 0.000000152 10 6 -0.000000045 0.000000134 0.000000010 11 6 0.000000140 -0.000000402 -0.000001723 12 6 -0.000000143 -0.000001255 0.000001242 13 6 -0.000000065 0.000000292 0.000000167 14 6 0.000000088 0.000001044 -0.000002803 15 6 0.000000345 -0.000000935 -0.000001703 16 6 0.000000159 -0.000000891 -0.000000276 17 6 -0.000000158 0.000001882 0.000000173 18 6 0.000000102 -0.000001256 -0.000001220 19 6 0.000000189 -0.000000608 -0.000000454 20 6 -0.000000230 0.000002224 0.000000069 21 6 0.000000086 -0.000002074 0.000003572 22 6 0.000000357 -0.000002614 -0.000001591 23 6 -0.000000172 0.000000962 -0.000000220 24 6 0.000000184 -0.000000354 -0.000000914 25 6 -0.000000118 0.000000035 0.000004657 26 6 0.000000240 -0.000001107 -0.000001330 27 6 -0.000000100 0.000001363 -0.000000537 28 6 -0.000000037 -0.000000253 -0.000001017 29 6 -0.000000052 0.000002031 -0.000000186 30 6 -0.000000058 0.000001314 -0.000000465 31 6 -0.000000136 0.000002028 -0.000000139 32 1 0.000000181 -0.000001465 -0.000002059 33 1 0.000000033 -0.000001399 0.000001508 34 1 0.000000163 -0.000002580 0.000000848 35 1 -0.000000022 0.000002014 -0.000002383 36 1 0.000000021 0.000001477 -0.000002906 37 1 0.000000197 0.000000677 -0.000004037 38 1 -0.000000173 0.000001476 0.000001760 39 1 -0.000000285 0.000002883 0.000000424 40 1 0.000000188 -0.000001607 -0.000000720 41 1 -0.000000338 0.000003448 0.000000299 42 1 0.000000050 -0.000003159 0.000003003 43 1 0.000000422 -0.000003694 -0.000001656 44 1 -0.000000506 0.000001053 0.000005736 45 1 0.000000296 -0.000002320 -0.000001667 46 1 -0.000000207 0.000001864 -0.000000344 47 1 0.000000140 -0.000000918 -0.000001156 48 1 -0.000000327 0.000003307 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005736 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000070 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= -2.64D-11 DEPred=-1.32D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.14276031D-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= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 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 0.000310 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.261923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560185 2.611991 2 9 0 -3.552205 -0.911041 1.745661 3 9 0 -6.943079 -0.983017 -1.477797 4 8 0 -0.785011 0.298137 -1.230231 5 7 0 -2.192974 2.003639 0.779026 6 7 0 1.566530 -1.041458 0.239804 7 7 0 -1.985856 2.739948 -0.332022 8 7 0 -3.815936 3.469103 0.763779 9 7 0 8.688768 0.796605 -1.724855 10 6 0 -1.505400 -0.183544 -0.122293 11 6 0 -0.868998 -1.543435 0.285274 12 6 0 -1.379007 0.831665 1.039058 13 6 0 -2.976901 -0.398781 -0.489386 14 6 0 -0.780946 -2.493033 -0.912075 15 6 0 0.495677 -1.356677 0.897381 16 6 0 -3.934026 -0.757212 0.457710 17 6 0 -3.423584 -0.245639 -1.802502 18 6 0 2.664844 -0.936515 1.069392 19 6 0 -5.270648 -0.959317 0.161967 20 6 0 -4.756605 -0.439893 -2.153056 21 6 0 -3.293472 2.441123 1.410267 22 6 0 2.410084 -1.179642 2.391549 23 6 0 -5.655601 -0.793360 -1.159914 24 6 0 3.969119 -0.574434 0.483276 25 6 0 -2.982694 3.607690 -0.296081 26 6 0 5.153918 -0.667987 1.225182 27 6 0 4.027201 -0.127135 -0.842724 28 6 0 6.370063 -0.314238 0.662853 29 6 0 5.239215 0.227593 -1.415855 30 6 0 6.414210 0.136011 -0.662039 31 6 0 7.674189 0.501970 -1.251087 32 1 0 -1.523726 -1.975484 1.049575 33 1 0 -0.333112 1.138580 1.117542 34 1 0 -1.706384 0.406843 1.987940 35 1 0 -0.117203 -2.072661 -1.668218 36 1 0 -1.769032 -2.648654 -1.351147 37 1 0 -0.384589 -3.459318 -0.593092 38 1 0 -1.019284 1.235615 -1.346951 39 1 0 -2.698141 0.024363 -2.560900 40 1 0 -5.980147 -1.232954 0.932574 41 1 0 -5.100881 -0.321991 -3.173280 42 1 0 -3.660542 1.989020 2.321204 43 1 0 3.088545 -1.148570 3.231058 44 1 0 -3.105035 4.364415 -1.057457 45 1 0 5.132268 -1.031655 2.246811 46 1 0 3.108911 -0.060054 -1.414158 47 1 0 7.285532 -0.389709 1.238667 48 1 0 5.282093 0.576090 -2.441643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536160 4.239742 6.294796 0.000000 5 N 4.972951 3.358162 6.047881 2.988011 0.000000 6 N 2.561387 5.337233 8.681417 3.079815 4.867981 7 N 5.886528 4.483296 6.304549 2.865528 1.348880 8 N 7.040643 4.496589 5.884306 4.818465 2.186738 9 N 9.346855 12.837522 15.734762 9.499769 11.231147 10 C 3.803265 2.864946 5.660822 1.406593 2.463515 11 C 2.835445 3.119656 6.349563 2.386461 3.818171 12 C 3.568462 2.873865 6.370756 2.405651 1.450407 13 C 4.986784 2.364069 4.129026 2.416387 2.827549 14 C 3.954426 4.152846 6.369621 2.809248 5.007365 15 C 1.745486 4.159750 7.817684 2.984176 4.305180 16 C 5.219137 1.352134 3.584909 3.725480 3.279757 17 C 6.216647 3.612306 3.610541 2.754134 3.638398 18 C 2.535675 6.253774 9.939945 4.325983 5.685702 19 C 6.529115 2.337405 2.342309 4.862134 4.316474 20 C 7.368813 4.107621 2.351941 4.143653 4.597843 21 C 5.815153 3.378821 5.778000 4.225754 1.341996 22 C 1.715946 6.003184 10.123841 5.050719 5.824230 23 C 7.474330 3.588939 1.339634 4.991889 4.855150 24 C 3.982024 7.633953 11.094539 5.128278 6.686203 25 C 7.007686 4.991191 6.177029 4.081126 2.086263 26 C 4.701166 8.725053 12.399301 6.498717 7.830291 27 C 4.971843 8.047462 11.021928 4.846483 6.772063 28 C 6.076209 9.999003 13.500718 7.426564 8.871958 29 C 6.289651 9.411734 12.242455 6.027498 7.950426 30 C 6.757455 10.306443 13.428882 7.223428 8.924591 31 C 8.191468 11.705086 14.694255 8.461681 10.185150 32 H 2.791066 2.394223 6.061517 3.303418 4.044071 33 H 3.270014 3.867562 7.411384 2.534284 2.078943 34 H 3.209298 2.280915 6.431642 3.349234 2.061067 35 H 4.397429 4.980278 6.914923 2.501696 5.187875 36 H 4.821210 3.973565 5.437016 3.109100 5.134316 37 H 3.894849 4.690125 7.066014 3.832069 5.915815 38 H 5.159964 4.537408 6.326990 0.973331 2.546996 39 H 6.416329 4.488972 4.495267 2.346423 3.915078 40 H 6.945642 2.580628 2.607603 5.831930 4.984154 41 H 8.321795 5.190506 2.589462 4.773545 5.430028 42 H 5.669841 2.958605 5.834421 4.872418 2.128915 43 H 2.452484 6.808993 11.083059 6.082803 6.621429 44 H 7.964812 5.990649 6.595628 4.684760 3.126946 45 H 4.427669 8.699757 12.636814 6.990877 8.063905 46 H 4.900805 7.421530 10.094475 3.914685 6.097448 47 H 6.778661 10.862108 14.497744 8.467719 9.786800 48 H 7.115448 9.888877 12.361822 6.193103 8.263609 6 7 8 9 10 6 N 0.000000 7 N 5.219718 0.000000 8 N 7.042062 2.254249 0.000000 9 N 7.613452 10.939112 13.027017 0.000000 10 C 3.209966 2.970124 4.411976 10.365807 0.000000 11 C 2.487135 4.469429 5.834290 10.043271 1.555770 12 C 3.581003 2.426865 3.601456 10.440333 1.547696 13 C 4.646236 3.295232 4.151497 11.791657 1.531796 14 C 2.990742 5.401145 6.896863 10.057725 2.546041 15 C 1.295568 4.944874 6.472712 8.867891 2.533828 16 C 5.512204 4.080340 4.239029 12.903987 2.561976 17 C 5.450282 3.625342 4.532003 12.157359 2.550762 18 C 1.380407 6.091745 7.842409 6.862885 4.402046 19 C 6.838114 4.971765 4.699922 14.195375 3.854831 20 C 6.787466 4.593975 4.967196 13.508899 3.841881 21 C 6.092451 2.198801 1.321991 12.494299 3.526304 22 C 2.315316 6.488861 7.938753 7.763518 4.758427 23 C 7.360702 5.161076 5.025292 14.443271 4.321192 24 C 2.459639 6.863787 8.777013 5.388013 5.521763 25 C 6.526652 1.322102 1.355286 12.089940 4.072599 26 C 3.738958 8.063205 9.888715 4.831451 6.811526 27 C 2.839499 6.681155 8.776592 4.833390 5.579594 28 C 4.876654 8.952051 10.866390 3.508777 7.915583 29 C 4.223780 7.725819 9.861742 3.509797 6.879838 30 C 5.069493 8.800597 10.853495 2.596070 7.944411 31 C 6.473672 9.958399 12.036882 1.157859 9.274102 32 H 3.328335 4.935350 5.914342 10.939697 2.141181 33 H 3.021858 2.719775 4.205538 9.465226 2.158578 34 H 3.983154 3.302076 3.914871 11.045178 2.200462 35 H 2.745703 5.332775 7.092699 9.261805 2.808155 36 H 4.029911 5.488412 6.788938 11.017035 2.767011 37 H 3.216618 6.408051 7.849730 10.085613 3.494075 38 H 3.793321 2.056055 4.155106 9.725318 1.936520 39 H 5.212229 3.584641 4.916217 11.443646 2.722620 40 H 7.580826 5.773865 5.178961 15.045203 4.715651 41 H 7.524702 5.210720 5.614616 13.910558 4.717539 42 H 6.390485 3.226154 2.154151 13.049824 3.916038 43 H 3.357917 7.318857 8.665000 7.727049 5.768931 44 H 7.261533 2.101835 2.150317 12.339711 4.910937 45 H 4.091780 8.458313 10.125540 5.636077 7.098632 46 H 2.465296 5.913348 8.071671 5.653778 4.793332 47 H 5.842046 9.910624 11.762591 3.486958 8.898045 48 H 4.859221 7.871205 10.070670 3.488244 7.212939 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168955 3.064411 1.393396 3.851142 4.491652 17 C 3.545277 3.662696 1.395439 3.581504 4.887165 18 C 3.670317 4.413628 5.877775 4.268774 2.216170 19 C 4.441951 4.372845 2.449436 4.864491 5.826597 20 C 4.719825 4.818155 2.436562 4.643413 6.142648 21 C 4.797956 2.528503 3.431319 6.004328 5.389247 22 C 3.914220 4.497977 6.158664 4.777196 2.434920 23 C 5.055961 5.075967 2.789397 5.168420 6.510607 24 C 4.938171 5.557738 7.015990 5.309533 3.584436 25 C 5.598194 3.472856 4.011135 6.515057 6.178054 26 C 6.158356 6.705423 8.313990 6.566679 4.720271 27 C 5.220253 5.804092 7.018268 5.359157 4.124488 28 C 7.352380 7.842366 9.418096 7.639665 5.970770 29 C 6.583361 7.084657 8.291879 6.625552 5.510184 30 C 7.534126 8.006991 9.407910 7.664507 6.299916 31 C 8.917967 9.344187 10.716215 8.976318 7.720202 32 H 1.095213 2.810896 2.639340 2.160474 2.117563 33 H 2.858853 1.092818 3.454752 4.184317 2.638497 34 H 2.721005 1.089966 2.898342 4.204260 3.024631 35 H 2.159029 4.166125 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723505 38 H 3.226432 2.446552 2.690526 3.761481 3.748614 39 H 3.728869 3.918105 2.132587 3.568129 4.905859 40 H 5.161322 5.044252 3.425975 5.658818 6.477102 41 H 5.600210 5.738211 3.423518 5.337444 6.997308 42 H 4.941251 2.861603 3.750783 6.231771 5.522238 43 H 4.949314 5.355858 7.154965 5.826327 3.494613 44 H 6.457978 4.455881 4.798662 7.242038 7.036861 45 H 6.334409 6.879486 8.581720 6.861508 4.839894 46 H 4.572991 5.191805 6.164986 4.615460 3.722021 47 H 8.290742 8.752476 10.406911 8.609166 6.866851 48 H 7.054387 7.520030 8.542404 6.965597 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391966 8.106091 2.427626 0.000000 21 C 3.398091 4.190168 6.857562 4.126799 4.810227 22 C 6.645744 7.245282 1.368252 8.000827 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905299 7.744994 1.475048 9.253360 9.116282 25 C 4.530519 4.160749 7.376246 5.128556 4.793542 26 C 9.120729 9.105975 2.508359 10.482694 10.472965 27 C 8.091307 7.513282 2.483405 9.388926 8.886509 28 C 10.315646 10.099416 3.779041 11.669326 11.478148 29 C 9.414268 8.684327 3.762843 10.693713 10.045169 30 C 10.446898 9.911030 4.266839 11.764975 11.284587 31 C 11.800686 11.136586 5.705033 13.103469 12.499012 32 H 2.764785 3.838771 4.315549 3.982446 4.802748 33 H 4.122618 4.471435 3.646379 5.449179 5.723257 34 H 2.942621 4.212120 4.664330 4.231377 5.212356 35 H 4.562687 3.779973 4.065110 5.580959 4.942170 36 H 3.396574 2.952244 5.333825 4.171893 3.800957 37 H 4.583019 4.585400 4.292719 5.540189 5.537593 38 H 3.965335 2.860472 4.912195 5.016837 4.174291 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330045 4.696254 7.080699 3.993425 5.207684 43 H 7.560498 8.280086 2.212982 8.906809 9.541346 44 H 5.405000 4.680723 8.118796 5.875287 5.197057 45 H 9.245209 9.498282 2.735607 10.610017 10.839687 46 H 7.320716 6.546659 2.670843 8.573789 7.909273 47 H 11.252708 11.133492 4.656008 12.615126 12.510771 48 H 9.752989 8.767700 4.633070 10.977095 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758925 8.821416 0.000000 24 C 7.918214 2.537395 9.766434 0.000000 25 C 2.090236 7.695711 5.221099 8.150170 0.000000 26 C 9.003289 3.025033 11.070235 1.401045 9.316658 27 C 8.078624 3.766081 9.710876 1.400617 7.961555 28 C 10.076435 4.406671 12.172454 2.421670 10.187009 29 C 9.257074 4.947789 10.945541 2.421382 8.959841 30 C 10.190539 5.204649 12.115772 2.791944 10.024385 31 C 11.451319 6.618717 13.392890 4.230155 11.141216 32 H 4.771637 4.231917 4.832354 5.696927 5.925471 33 H 3.247466 3.810824 6.103120 4.673960 3.887817 34 H 2.644021 4.430028 5.190933 5.953003 4.134143 35 H 6.319810 4.864810 5.706911 4.855063 6.508470 36 H 5.987917 5.799206 4.310928 6.371332 6.459720 37 H 6.876790 4.681368 5.933985 5.332532 7.535315 38 H 3.771927 5.618756 5.064302 5.613392 3.253621 39 H 4.686717 7.215979 3.373129 7.353769 4.248600 40 H 4.576598 8.516304 2.162656 9.981153 5.824616 41 H 5.648932 9.387092 2.140922 9.782588 5.311062 42 H 1.081176 6.848202 4.882631 8.255967 3.151150 43 H 7.545284 1.079837 9.791164 2.941997 8.480723 44 H 3.134362 8.546856 5.754870 8.764116 1.080414 45 H 9.151671 2.730042 11.315506 2.161486 9.687231 46 H 7.431270 4.028058 8.798809 2.145880 7.197923 47 H 10.952551 5.071797 13.167728 3.406367 11.125247 48 H 9.584147 5.889888 11.097359 3.406282 9.060946 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806711 6.148981 8.075964 7.527899 8.390403 33 H 5.777783 4.945402 6.873862 6.188605 7.049710 34 H 6.985757 6.416524 8.216131 7.736879 8.546332 35 H 6.174916 4.652161 7.114110 5.834901 6.967782 36 H 7.647729 6.341362 8.703481 7.575785 8.671487 37 H 6.463181 5.534407 7.556074 6.774764 7.691217 38 H 6.953272 5.251508 7.813053 6.339532 7.545533 39 H 8.744633 6.943004 9.630138 8.022098 9.308764 40 H 11.152229 10.223577 12.387271 11.555190 12.571275 41 H 11.163650 9.422915 12.095393 10.502770 11.794635 42 H 9.271227 8.578457 10.424402 9.811927 10.669302 43 H 2.918949 4.303499 4.249723 5.302170 5.278864 44 H 9.937093 8.431424 10.706388 9.320314 10.423616 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874751 2.149637 3.395457 47 H 2.149744 3.875288 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374518 3.334602 0.000000 34 H 9.924490 2.566978 1.782949 0.000000 35 H 8.216357 3.061722 4.256658 4.694776 0.000000 36 H 9.955445 2.505354 4.743357 4.526532 1.777876 37 H 9.003814 2.489528 4.906076 4.832812 1.774883 38 H 8.724901 4.038435 2.560072 3.504349 3.444075 39 H 10.465608 4.291173 4.512845 4.671383 3.443201 40 H 13.936256 4.519373 6.127592 4.697636 6.468643 41 H 12.945121 5.776035 6.578452 6.220289 5.492458 42 H 11.977007 4.679778 3.639208 2.536352 6.705817 43 H 6.621332 5.168723 4.626634 5.191916 5.927366 44 H 11.451971 6.865453 4.777048 5.185850 7.122929 45 H 4.587882 6.828355 5.987950 6.993100 6.630844 46 H 4.602633 5.585712 4.437765 5.914333 3.810899 47 H 2.673017 8.952847 7.771363 9.058171 8.129133 48 H 2.673021 8.063392 6.671936 8.275788 6.063536 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797243 0.000000 39 H 3.077624 4.621777 2.399868 0.000000 40 H 4.995306 6.212457 5.991680 4.955479 0.000000 41 H 4.453622 6.224435 4.735087 2.503623 4.296627 42 H 6.210636 6.993524 4.582491 5.349863 4.205946 43 H 6.844188 5.659182 6.596724 8.270930 9.355818 44 H 7.145229 8.296220 3.771412 4.611068 6.599775 45 H 7.949084 6.662906 7.476445 9.249030 11.191671 46 H 5.522604 4.943045 4.327270 5.919797 9.460118 47 H 9.684788 8.462187 8.848563 10.690271 13.295977 48 H 7.829848 7.198121 6.429672 8.000173 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132268 0.000000 43 H 10.429069 7.498165 0.000000 44 H 5.515661 4.167306 9.335138 0.000000 45 H 11.601653 9.297500 2.271390 10.386959 0.000000 46 H 8.400227 7.998570 4.771092 7.636510 4.294261 47 H 13.148882 11.253745 4.707462 11.654946 2.462722 48 H 10.447391 10.229946 6.321839 9.306519 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4471382029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1487 428. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000155 -0.000002695 -0.000001831 2 9 0.000000134 -0.000002474 -0.000000476 3 9 -0.000000227 0.000001207 -0.000000335 4 8 0.000000009 0.000001145 0.000000539 5 7 0.000000008 -0.000000917 0.000003201 6 7 0.000000236 -0.000000097 -0.000001516 7 7 -0.000000419 0.000000169 0.000003524 8 7 -0.000000041 -0.000000889 0.000004814 9 7 -0.000000003 0.000002753 -0.000000004 10 6 0.000000093 -0.000000274 0.000000314 11 6 0.000000106 -0.000000560 -0.000001558 12 6 0.000000261 -0.000001478 0.000001438 13 6 -0.000000033 0.000000394 -0.000000449 14 6 0.000000070 0.000001066 -0.000002816 15 6 0.000000126 -0.000001376 -0.000001495 16 6 0.000000052 -0.000000850 -0.000000331 17 6 -0.000000228 0.000001944 0.000000244 18 6 0.000000119 -0.000000936 -0.000001550 19 6 -0.000000115 -0.000000660 -0.000000508 20 6 -0.000000232 0.000002255 0.000000183 21 6 -0.000000074 -0.000002347 0.000003134 22 6 0.000000403 -0.000003055 -0.000001490 23 6 0.000000258 0.000000977 -0.000000140 24 6 -0.000000117 -0.000000126 -0.000001181 25 6 -0.000000667 0.000000294 0.000004806 26 6 0.000000208 -0.000001187 -0.000001063 27 6 -0.000000143 0.000001255 -0.000000461 28 6 0.000000363 -0.000000321 -0.000001021 29 6 -0.000000249 0.000002153 -0.000000205 30 6 0.000000015 0.000001219 -0.000000397 31 6 -0.000000566 0.000002076 0.000000022 32 1 0.000000416 -0.000001347 -0.000002245 33 1 0.000000006 -0.000001421 0.000001597 34 1 0.000000249 -0.000002556 0.000000720 35 1 -0.000000025 0.000001970 -0.000002433 36 1 0.000000102 0.000001522 -0.000002863 37 1 0.000000192 0.000000682 -0.000004045 38 1 -0.000000325 0.000001635 0.000001691 39 1 -0.000000302 0.000002853 0.000000484 40 1 0.000000215 -0.000001627 -0.000000662 41 1 -0.000000321 0.000003428 0.000000301 42 1 0.000000155 -0.000003045 0.000002863 43 1 0.000000485 -0.000003709 -0.000001594 44 1 -0.000000413 0.000001023 0.000005815 45 1 0.000000346 -0.000002394 -0.000001813 46 1 -0.000000080 0.000001976 -0.000000267 47 1 0.000000157 -0.000001012 -0.000001176 48 1 -0.000000361 0.000003355 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005815 RMS 0.000001589 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 0.000000104 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.09D-10 DEPred=-5.26D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.61369101D-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: 0.52174 0.47826 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 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11945 0.00000 0.00000 0.00000 0.00001 -3.11944 D105 3.13464 0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13362 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 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 0.000022 0.000004 NO Predicted change in Energy=-3.805729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560156 2.611998 2 9 0 -3.552211 -0.911038 1.745660 3 9 0 -6.943075 -0.983032 -1.477806 4 8 0 -0.785010 0.298135 -1.230229 5 7 0 -2.192982 2.003642 0.779023 6 7 0 1.566531 -1.041454 0.239806 7 7 0 -1.985870 2.739947 -0.332029 8 7 0 -3.815942 3.469108 0.763780 9 7 0 8.688774 0.796588 -1.724858 10 6 0 -1.505401 -0.183544 -0.122291 11 6 0 -0.868996 -1.543431 0.285281 12 6 0 -1.379012 0.831670 1.039058 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780943 -2.493034 -0.912065 15 6 0 0.495678 -1.356668 0.897386 16 6 0 -3.934028 -0.757213 0.457708 17 6 0 -3.423581 -0.245648 -1.802504 18 6 0 2.664845 -0.936506 1.069393 19 6 0 -5.270649 -0.959322 0.161962 20 6 0 -4.756601 -0.439905 -2.153061 21 6 0 -3.293476 2.441128 1.410267 22 6 0 2.410086 -1.179622 2.391553 23 6 0 -5.655598 -0.793371 -1.159920 24 6 0 3.969121 -0.574431 0.483276 25 6 0 -2.982707 3.607691 -0.296085 26 6 0 5.153925 -0.668026 1.225169 27 6 0 4.027199 -0.127096 -0.842713 28 6 0 6.370071 -0.314282 0.662839 29 6 0 5.239214 0.227627 -1.415844 30 6 0 6.414214 0.136005 -0.662041 31 6 0 7.674194 0.501959 -1.251089 32 1 0 -1.523723 -1.975479 1.049583 33 1 0 -0.333118 1.138587 1.117542 34 1 0 -1.706389 0.406850 1.987940 35 1 0 -0.117202 -2.072663 -1.668210 36 1 0 -1.769029 -2.648658 -1.351136 37 1 0 -0.384584 -3.459317 -0.593079 38 1 0 -1.019290 1.235611 -1.346956 39 1 0 -2.698137 0.024353 -2.560901 40 1 0 -5.980149 -1.232958 0.932569 41 1 0 -5.100874 -0.322007 -3.173287 42 1 0 -3.660542 1.989029 2.321207 43 1 0 3.088547 -1.148541 3.231061 44 1 0 -3.105049 4.364415 -1.057462 45 1 0 5.132277 -1.031726 2.246786 46 1 0 3.108906 -0.059984 -1.414138 47 1 0 7.285545 -0.389786 1.238643 48 1 0 5.282089 0.576152 -2.441623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972941 3.358161 6.047882 2.988014 0.000000 6 N 2.561387 5.337239 8.681417 3.079813 4.867987 7 N 5.886520 4.483293 6.304543 2.865532 1.348880 8 N 7.040632 4.496591 5.884319 4.818474 2.186739 9 N 9.346853 12.837531 15.734764 9.499774 11.231163 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349563 2.386460 3.818173 12 C 3.568452 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152847 6.369618 2.809247 5.007366 15 C 1.745486 4.159755 7.817685 2.984172 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216644 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253781 9.939946 4.325980 5.685707 19 C 6.529117 2.337405 2.342309 4.862135 4.316474 20 C 7.368812 4.107621 2.351941 4.143652 4.597845 21 C 5.815142 3.378823 5.778010 4.225759 1.341996 22 C 1.715946 6.003190 10.123843 5.050714 5.824230 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633960 11.094540 5.128277 6.686212 25 C 7.007676 4.991189 6.177032 4.081134 2.086264 26 C 4.701166 8.725065 12.399303 6.498722 7.830319 27 C 4.971842 8.047465 11.021927 4.846477 6.772054 28 C 6.076209 9.999015 13.500721 7.426571 8.871987 29 C 6.289650 9.411738 12.242455 6.027495 7.950422 30 C 6.757453 10.306452 13.428883 7.223431 8.924604 31 C 8.191467 11.705094 14.694256 8.461685 10.185164 32 H 2.791066 2.394227 6.061520 3.303417 4.044071 33 H 3.270001 3.867564 7.411385 2.534284 2.078944 34 H 3.209289 2.280918 6.431644 3.349234 2.061067 35 H 4.397431 4.980278 6.914919 2.501696 5.187877 36 H 4.821213 3.973563 5.437013 3.109101 5.134316 37 H 3.894856 4.690126 7.066012 3.832068 5.915816 38 H 5.159957 4.537407 6.326984 0.973331 2.547000 39 H 6.416324 4.488973 4.495267 2.346423 3.915081 40 H 6.945645 2.580627 2.607603 5.831931 4.984154 41 H 8.321793 5.190506 2.589462 4.773545 5.430030 42 H 5.669829 2.958611 5.834438 4.872423 2.128915 43 H 2.452485 6.809000 11.083062 6.082797 6.621427 44 H 7.964802 5.990647 6.595629 4.684769 3.126946 45 H 4.427669 8.699771 12.636815 6.990884 8.063945 46 H 4.900804 7.421529 10.094473 3.914671 6.097419 47 H 6.778661 10.862123 14.497747 8.467728 9.786839 48 H 7.115446 9.888879 12.361822 6.193097 8.263593 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613452 10.939134 13.027034 0.000000 10 C 3.209967 2.970125 4.411983 10.365814 0.000000 11 C 2.487135 4.469431 5.834295 10.043273 1.555769 12 C 3.581008 2.426866 3.601457 10.440344 1.547696 13 C 4.646237 3.295229 4.151506 11.791662 1.531796 14 C 2.990739 5.401146 6.896870 10.057724 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080336 4.239035 12.903993 2.561977 17 C 5.450280 3.625340 4.532016 12.157362 2.550762 18 C 1.380407 6.091752 7.842413 6.862884 4.402047 19 C 6.838116 4.971760 4.699931 14.195380 3.854831 20 C 6.787464 4.593971 4.967211 13.508900 3.841881 21 C 6.092457 2.198801 1.321991 12.494313 3.526308 22 C 2.315317 6.488864 7.938751 7.763516 4.758426 23 C 7.360701 5.161070 5.025304 14.443273 4.321192 24 C 2.459639 6.863799 8.777021 5.388013 5.521765 25 C 6.526660 1.322102 1.355286 12.089961 4.072603 26 C 3.738955 8.063239 9.888745 4.831451 6.811533 27 C 2.839504 6.681148 8.776581 4.833390 5.579592 28 C 4.876652 8.952085 10.866421 3.508777 7.915591 29 C 4.223783 7.725817 9.861735 3.509797 6.879838 30 C 5.069494 8.800616 10.853509 2.596070 7.944416 31 C 6.473673 9.958419 12.036898 1.157859 9.274107 32 H 3.328334 4.935350 5.914346 10.939697 2.141181 33 H 3.021865 2.719779 4.205537 9.465239 2.158579 34 H 3.983160 3.302077 3.914871 11.045188 2.200462 35 H 2.745700 5.332778 7.092707 9.261805 2.808155 36 H 4.029908 5.488412 6.788946 11.017035 2.767011 37 H 3.216614 6.408053 7.849736 10.085608 3.494075 38 H 3.793324 2.056059 4.155115 9.725331 1.936520 39 H 5.212225 3.584640 4.916231 11.443647 2.722620 40 H 7.580830 5.773859 5.178968 15.045209 4.715652 41 H 7.524699 5.210716 5.614632 13.910557 4.717539 42 H 6.390489 3.226154 2.154151 13.049834 3.916042 43 H 3.357917 7.318856 8.664995 7.727044 5.768929 44 H 7.261541 2.101835 2.150317 12.339736 4.910941 45 H 4.091774 8.458358 10.125584 5.636077 7.098641 46 H 2.465306 5.913317 8.071638 5.653778 4.793324 47 H 5.842043 9.910669 11.762635 3.486958 8.898056 48 H 4.859226 7.871189 10.070649 3.488245 7.212937 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545277 3.662697 1.395439 3.581503 4.887163 18 C 3.670317 4.413632 5.877775 4.268771 2.216169 19 C 4.441952 4.372846 2.449436 4.864490 5.826600 20 C 4.719825 4.818156 2.436562 4.643411 6.142647 21 C 4.797959 2.528503 3.431327 6.004332 5.389248 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055962 5.075968 2.789396 5.168418 6.510608 24 C 4.938172 5.557746 7.015992 5.309531 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178057 26 C 6.158352 6.705445 8.313995 6.566664 4.720268 27 C 5.220258 5.804085 7.018266 5.359170 4.124491 28 C 7.352378 7.842387 9.418103 7.639653 5.970768 29 C 6.583366 7.084654 8.291879 6.625563 5.510186 30 C 7.534127 8.007001 9.407914 7.664506 6.299916 31 C 8.917968 9.344197 10.716219 8.976317 7.720202 32 H 1.095212 2.810896 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898343 4.204259 3.024632 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761480 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905856 40 H 5.161323 5.044253 3.425975 5.658817 6.477105 41 H 5.600210 5.738211 3.423518 5.337441 6.997306 42 H 4.941255 2.861602 3.750794 6.231775 5.522239 43 H 4.949314 5.355856 7.154965 5.826328 3.494613 44 H 6.457982 4.455882 4.798665 7.242044 7.036864 45 H 6.334400 6.879516 8.581726 6.861482 4.839888 46 H 4.573001 5.191784 6.164981 4.615488 3.722027 47 H 8.290738 8.752504 10.406919 8.609148 6.866848 48 H 7.054395 7.520019 8.542402 6.965616 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398097 4.190178 6.857566 4.126807 4.810238 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744993 1.475048 9.253363 9.116281 25 C 4.530520 4.160756 7.376253 5.128557 4.793547 26 C 9.120737 9.105977 2.508359 10.482700 10.472965 27 C 8.091308 7.513280 2.483405 9.388927 8.886506 28 C 10.315655 10.099418 3.779041 11.669333 11.478149 29 C 9.414270 8.684326 3.762843 10.693715 10.045168 30 C 10.446903 9.911031 4.266838 11.764980 11.284588 31 C 11.800692 11.136588 5.705032 13.103473 12.499013 32 H 2.764789 3.838773 4.315548 3.982450 4.802751 33 H 4.122619 4.471435 3.646384 5.449180 5.723258 34 H 2.942623 4.212121 4.664335 4.231379 5.212358 35 H 4.562685 3.779969 4.065108 5.580957 4.942166 36 H 3.396571 2.952242 5.333823 4.171889 3.800955 37 H 4.583019 4.585398 4.292715 5.540188 5.537591 38 H 3.965332 2.860466 4.912198 5.016834 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330056 4.696267 7.080701 3.993439 5.207700 43 H 7.560501 8.280084 2.212982 8.906813 9.541345 44 H 5.405000 4.680729 8.118803 5.875286 5.197061 45 H 9.245217 9.498283 2.735606 10.610024 10.839687 46 H 7.320714 6.546654 2.670843 8.573788 7.909269 47 H 11.252718 11.133495 4.656008 12.615134 12.510773 48 H 9.752989 8.767697 4.633069 10.977095 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758935 8.821417 0.000000 24 C 7.918221 2.537394 9.766434 0.000000 25 C 2.090236 7.695711 5.221102 8.150181 0.000000 26 C 9.003315 3.025034 11.070237 1.401045 9.316692 27 C 8.078613 3.766077 9.710875 1.400617 7.961546 28 C 10.076462 4.406671 12.172457 2.421670 10.187044 29 C 9.257068 4.947786 10.945541 2.421382 8.959837 30 C 10.190550 5.204647 12.115774 2.791944 10.024403 31 C 11.451332 6.618715 13.392892 4.230154 11.141236 32 H 4.771639 4.231917 4.832358 5.696926 5.925474 33 H 3.247464 3.810822 6.103121 4.673969 3.887819 34 H 2.644020 4.430029 5.190935 5.953010 4.134144 35 H 6.319814 4.864810 5.706906 4.855061 6.508477 36 H 5.987922 5.799206 4.310924 6.371330 6.459725 37 H 6.876794 4.681369 5.933983 5.332528 7.535320 38 H 3.771932 5.618756 5.064297 5.613398 3.253628 39 H 4.686727 7.215975 3.373129 7.353766 4.248610 40 H 4.576605 8.516309 2.162656 9.981157 5.824615 41 H 5.648944 9.387090 2.140922 9.782585 5.311069 42 H 1.081176 6.848198 4.882647 8.255972 3.151150 43 H 7.545279 1.079838 9.791166 2.941995 8.480720 44 H 3.134362 8.546857 5.754872 8.764129 1.080414 45 H 9.151710 2.730047 11.315508 2.161486 9.687278 46 H 7.431240 4.028054 8.798807 2.145880 7.197890 47 H 10.952589 5.071799 13.167732 3.406368 11.125295 48 H 9.584128 5.889884 11.097358 3.406282 9.060927 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148986 8.075960 7.527903 8.390403 33 H 5.777809 4.945394 6.873888 6.188601 7.049722 34 H 6.985777 6.416519 8.216151 7.736877 8.546341 35 H 6.174902 4.652175 7.114099 5.834913 6.967782 36 H 7.647715 6.341374 8.703469 7.575796 8.671486 37 H 6.463158 5.534423 7.556054 6.774777 7.691213 38 H 6.953290 5.251503 7.813072 6.339531 7.545543 39 H 8.744632 6.943000 9.630139 8.022095 9.308763 40 H 11.152236 10.223579 12.387279 11.555192 12.571280 41 H 11.163648 9.422912 12.095392 10.502767 11.794634 42 H 9.271249 8.578446 10.424425 9.811919 10.669310 43 H 2.918952 4.303492 4.249724 5.302163 5.278860 44 H 9.937128 8.431414 10.706425 9.320310 10.423636 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374531 3.334601 0.000000 34 H 9.924499 2.566977 1.782948 0.000000 35 H 8.216357 3.061723 4.256661 4.694777 0.000000 36 H 9.955444 2.505354 4.743357 4.526530 1.777876 37 H 9.003810 2.489528 4.906077 4.832811 1.774883 38 H 8.724912 4.038434 2.560077 3.504351 3.444074 39 H 10.465608 4.291174 4.512846 4.671383 3.443196 40 H 13.936262 4.519377 6.127593 4.697638 6.468640 41 H 12.945120 5.776038 6.578453 6.220291 5.492453 42 H 11.977016 4.679781 3.639205 2.536351 6.705822 43 H 6.621328 5.168723 4.626630 5.191917 5.927367 44 H 11.451993 6.865456 4.777050 5.185850 7.122936 45 H 4.587882 6.828345 5.987988 6.993129 6.630820 46 H 4.602632 5.585722 4.437737 5.914315 3.810931 47 H 2.673017 8.952841 7.771397 9.058197 8.129116 48 H 2.673021 8.063399 6.671922 8.275778 6.063557 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797242 0.000000 39 H 3.077623 4.621775 2.399862 0.000000 40 H 4.995302 6.212457 5.991677 4.955479 0.000000 41 H 4.453620 6.224433 4.735081 2.503623 4.296627 42 H 6.210641 6.993528 4.582496 5.349875 4.205959 43 H 6.844189 5.659184 6.596722 8.270926 9.355824 44 H 7.145235 8.296225 3.771420 4.611078 6.599773 45 H 7.949059 6.662866 7.476468 9.249029 11.191679 46 H 5.522631 4.943083 4.327248 5.919790 9.460117 47 H 9.684770 8.462157 8.848588 10.690273 13.295986 48 H 7.829868 7.198146 6.429662 8.000169 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132284 0.000000 43 H 10.429067 7.498158 0.000000 44 H 5.515667 4.167306 9.335135 0.000000 45 H 11.601649 9.297536 2.271404 10.387008 0.000000 46 H 8.400223 7.998542 4.771084 7.636475 4.294261 47 H 13.148881 11.253778 4.707465 11.654997 2.462723 48 H 10.447389 10.229928 6.321830 9.306499 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466635539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3426 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3375 2971. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000426 -0.000003197 -0.000001856 2 9 0.000000259 -0.000002410 -0.000000608 3 9 -0.000000089 0.000001231 -0.000000311 4 8 -0.000000185 0.000001446 0.000000571 5 7 -0.000000028 -0.000001244 0.000002801 6 7 -0.000000025 -0.000000295 -0.000001340 7 7 -0.000000132 0.000000325 0.000003597 8 7 -0.000000058 -0.000001266 0.000004785 9 7 -0.000000307 0.000002722 0.000000124 10 6 0.000000006 0.000000002 0.000000055 11 6 0.000000182 -0.000000447 -0.000001623 12 6 -0.000000001 -0.000001434 0.000001227 13 6 -0.000000061 0.000000357 0.000000041 14 6 0.000000089 0.000001037 -0.000002819 15 6 0.000000266 -0.000000981 -0.000001660 16 6 0.000000129 -0.000000867 -0.000000328 17 6 -0.000000218 0.000001919 0.000000159 18 6 0.000000200 -0.000001167 -0.000001314 19 6 0.000000079 -0.000000626 -0.000000488 20 6 -0.000000217 0.000002229 0.000000102 21 6 -0.000000174 -0.000001876 0.000003443 22 6 0.000000332 -0.000002671 -0.000001486 23 6 -0.000000078 0.000000948 -0.000000174 24 6 0.000000139 -0.000000293 -0.000000995 25 6 -0.000000453 0.000000038 0.000004832 26 6 0.000000218 -0.000001127 -0.000001245 27 6 -0.000000114 0.000001342 -0.000000521 28 6 0.000000067 -0.000000339 -0.000000985 29 6 -0.000000158 0.000002099 -0.000000192 30 6 -0.000000095 0.000001267 -0.000000427 31 6 -0.000000114 0.000002101 -0.000000159 32 1 0.000000259 -0.000001433 -0.000002113 33 1 0.000000031 -0.000001375 0.000001527 34 1 0.000000173 -0.000002576 0.000000824 35 1 -0.000000036 0.000001988 -0.000002379 36 1 0.000000045 0.000001485 -0.000002894 37 1 0.000000191 0.000000680 -0.000004044 38 1 -0.000000225 0.000001552 0.000001735 39 1 -0.000000283 0.000002878 0.000000443 40 1 0.000000205 -0.000001617 -0.000000701 41 1 -0.000000334 0.000003438 0.000000298 42 1 0.000000110 -0.000003126 0.000002953 43 1 0.000000451 -0.000003676 -0.000001635 44 1 -0.000000448 0.000001009 0.000005775 45 1 0.000000317 -0.000002354 -0.000001724 46 1 -0.000000181 0.000001921 -0.000000318 47 1 0.000000169 -0.000000960 -0.000001165 48 1 -0.000000328 0.000003340 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005775 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000023 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -5.28D-11 DEPred=-3.81D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.94088309D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095624D-03 Skip linear search -- no minimum in search direction. 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 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 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0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.114414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560149 2.612000 2 9 0 -3.552212 -0.911041 1.745658 3 9 0 -6.943072 -0.983038 -1.477813 4 8 0 -0.785009 0.298141 -1.230226 5 7 0 -2.192987 2.003642 0.779026 6 7 0 1.566532 -1.041454 0.239806 7 7 0 -1.985875 2.739949 -0.332025 8 7 0 -3.815947 3.469109 0.763786 9 7 0 8.688777 0.796577 -1.724863 10 6 0 -1.505401 -0.183541 -0.122289 11 6 0 -0.868996 -1.543428 0.285281 12 6 0 -1.379015 0.831671 1.039061 13 6 0 -2.976901 -0.398782 -0.489388 14 6 0 -0.780942 -2.493030 -0.912064 15 6 0 0.495679 -1.356664 0.897387 16 6 0 -3.934028 -0.757215 0.457706 17 6 0 -3.423579 -0.245646 -1.802505 18 6 0 2.664846 -0.936504 1.069393 19 6 0 -5.270648 -0.959326 0.161958 20 6 0 -4.756598 -0.439906 -2.153064 21 6 0 -3.293481 2.441128 1.410272 22 6 0 2.410086 -1.179615 2.391554 23 6 0 -5.655596 -0.793375 -1.159925 24 6 0 3.969122 -0.574431 0.483275 25 6 0 -2.982713 3.607692 -0.296080 26 6 0 5.153926 -0.668025 1.225169 27 6 0 4.027201 -0.127100 -0.842715 28 6 0 6.370073 -0.314283 0.662838 29 6 0 5.239216 0.227620 -1.415847 30 6 0 6.414216 0.135999 -0.662043 31 6 0 7.674197 0.501950 -1.251093 32 1 0 -1.523722 -1.975477 1.049584 33 1 0 -0.333122 1.138590 1.117547 34 1 0 -1.706393 0.406849 1.987942 35 1 0 -0.117201 -2.072658 -1.668210 36 1 0 -1.769028 -2.648656 -1.351135 37 1 0 -0.384582 -3.459313 -0.593079 38 1 0 -1.019291 1.235616 -1.346951 39 1 0 -2.698134 0.024357 -2.560901 40 1 0 -5.980149 -1.232965 0.932563 41 1 0 -5.100870 -0.322008 -3.173290 42 1 0 -3.660545 1.989029 2.321213 43 1 0 3.088547 -1.148531 3.231062 44 1 0 -3.105056 4.364415 -1.057457 45 1 0 5.132278 -1.031722 2.246787 46 1 0 3.108908 -0.059989 -1.414140 47 1 0 7.285546 -0.389787 1.238642 48 1 0 5.282092 0.576142 -2.441627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972938 3.358161 6.047884 2.988014 0.000000 6 N 2.561387 5.337241 8.681416 3.079814 4.867992 7 N 5.886517 4.483292 6.304543 2.865531 1.348880 8 N 7.040630 4.496592 5.884326 4.818475 2.186739 9 N 9.346854 12.837535 15.734764 9.499776 11.231173 10 C 3.803258 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568450 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152845 6.369615 2.809249 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305182 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253783 9.939946 4.325979 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815140 3.378826 5.778016 4.225761 1.341996 22 C 1.715946 6.003192 10.123844 5.050711 5.824229 23 C 7.474331 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633963 11.094540 5.128278 6.686218 25 C 7.007674 4.991189 6.177033 4.081134 2.086264 26 C 4.701166 8.725068 12.399303 6.498722 7.830324 27 C 4.971842 8.047468 11.021927 4.846479 6.772063 28 C 6.076209 9.999018 13.500720 7.426571 8.871993 29 C 6.289650 9.411742 12.242454 6.027497 7.950432 30 C 6.757453 10.306455 13.428882 7.223432 8.924613 31 C 8.191467 11.705098 14.694255 8.461687 10.185174 32 H 2.791067 2.394226 6.061520 3.303417 4.044070 33 H 3.269998 3.867564 7.411385 2.534283 2.078943 34 H 3.209288 2.280918 6.431645 3.349234 2.061067 35 H 4.397433 4.980276 6.914914 2.501697 5.187878 36 H 4.821214 3.973560 5.437008 3.109103 5.134316 37 H 3.894859 4.690124 7.066009 3.832069 5.915816 38 H 5.159954 4.537407 6.326985 0.973331 2.547000 39 H 6.416323 4.488973 4.495267 2.346423 3.915081 40 H 6.945647 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669827 2.958615 5.834446 4.872425 2.128915 43 H 2.452485 6.809002 11.083062 6.082794 6.621425 44 H 7.964799 5.990646 6.595630 4.684768 3.126946 45 H 4.427669 8.699774 12.636815 6.990883 8.063948 46 H 4.900804 7.421532 10.094472 3.914674 6.097428 47 H 6.778661 10.862126 14.497746 8.467728 9.786845 48 H 7.115446 9.888883 12.361821 6.193100 8.263604 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939145 13.027046 0.000000 10 C 3.209969 2.970124 4.411984 10.365817 0.000000 11 C 2.487135 4.469430 5.834297 10.043273 1.555770 12 C 3.581013 2.426866 3.601457 10.440352 1.547696 13 C 4.646238 3.295228 4.151509 11.791663 1.531796 14 C 2.990738 5.401146 6.896871 10.057721 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512208 4.080335 4.239038 12.903995 2.561977 17 C 5.450280 3.625338 4.532020 12.157362 2.550762 18 C 1.380407 6.091755 7.842416 6.862884 4.402048 19 C 6.838117 4.971759 4.699935 14.195382 3.854831 20 C 6.787463 4.593970 4.967216 13.508900 3.841881 21 C 6.092462 2.198801 1.321991 12.494324 3.526310 22 C 2.315317 6.488862 7.938750 7.763516 4.758425 23 C 7.360701 5.161070 5.025310 14.443273 4.321192 24 C 2.459639 6.863805 8.777027 5.388013 5.521767 25 C 6.526665 1.322102 1.355286 12.089974 4.072603 26 C 3.738955 8.063244 9.888750 4.831451 6.811535 27 C 2.839504 6.681157 8.776590 4.833390 5.579595 28 C 4.876652 8.952092 10.866428 3.508777 7.915593 29 C 4.223783 7.725828 9.861746 3.509797 6.879841 30 C 5.069494 8.800625 10.853518 2.596070 7.944418 31 C 6.473673 9.958429 12.036909 1.157859 9.274110 32 H 3.328334 4.935349 5.914347 10.939697 2.141181 33 H 3.021872 2.719779 4.205536 9.465249 2.158579 34 H 3.983164 3.302077 3.914871 11.045197 2.200462 35 H 2.745699 5.332778 7.092708 9.261802 2.808155 36 H 4.029907 5.488412 6.788948 11.017032 2.767011 37 H 3.216611 6.408052 7.849737 10.085603 3.494075 38 H 3.793327 2.056058 4.155116 9.725336 1.936520 39 H 5.212225 3.584639 4.916235 11.443646 2.722620 40 H 7.580830 5.773859 5.178973 15.045210 4.715652 41 H 7.524698 5.210715 5.614638 13.910555 4.717539 42 H 6.390494 3.226154 2.154151 13.049844 3.916045 43 H 3.357917 7.318854 8.664992 7.727044 5.768928 44 H 7.261546 2.101835 2.150317 12.339749 4.910941 45 H 4.091774 8.458361 10.125586 5.636077 7.098642 46 H 2.465306 5.913327 8.071648 5.653778 4.793328 47 H 5.842043 9.910676 11.762640 3.486958 8.898058 48 H 4.859226 7.871202 10.070662 3.488244 7.212940 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413635 5.877776 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431330 6.004333 5.389249 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510608 24 C 4.938172 5.557751 7.015993 5.309529 3.584436 25 C 5.598197 3.472857 4.011139 6.515062 6.178058 26 C 6.158352 6.705449 8.313996 6.566663 4.720268 27 C 5.220258 5.804093 7.018268 5.359167 4.124491 28 C 7.352378 7.842393 9.418104 7.639651 5.970768 29 C 6.583366 7.084662 8.291881 6.625560 5.510186 30 C 7.534127 8.007008 9.407916 7.664503 6.299916 31 C 8.917968 9.344205 10.716221 8.976314 7.720202 32 H 1.095213 2.810895 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024634 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761481 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658813 6.477105 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941257 2.861602 3.750798 6.231777 5.522240 43 H 4.949314 5.355855 7.154965 5.826330 3.494613 44 H 6.457982 4.455882 4.798664 7.242044 7.036864 45 H 6.334401 6.879519 8.581727 6.861482 4.839888 46 H 4.573001 5.191792 6.164983 4.615485 3.722027 47 H 8.290738 8.752509 10.406920 8.609146 6.866848 48 H 7.054395 7.520028 8.542404 6.965613 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190181 6.857569 4.126812 4.810243 22 C 6.645749 7.245280 1.368252 8.000832 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744993 1.475048 9.253364 9.116281 25 C 4.530519 4.160756 7.376256 5.128557 4.793548 26 C 9.120738 9.105976 2.508359 10.482701 10.472964 27 C 8.091310 7.513280 2.483405 9.388928 8.886506 28 C 10.315656 10.099418 3.779041 11.669334 11.478149 29 C 9.414272 8.684326 3.762843 10.693716 10.045167 30 C 10.446905 9.911030 4.266838 11.764981 11.284587 31 C 11.800694 11.136588 5.705033 13.103475 12.499012 32 H 2.764789 3.838774 4.315548 3.982450 4.802752 33 H 4.122619 4.471435 3.646388 5.449180 5.723258 34 H 2.942623 4.212121 4.664339 4.231379 5.212358 35 H 4.562683 3.779966 4.065108 5.580953 4.942162 36 H 3.396568 2.952242 5.333823 4.171885 3.800953 37 H 4.583017 4.585397 4.292714 5.540186 5.537590 38 H 3.965332 2.860467 4.912198 5.016834 4.174285 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330062 4.696272 7.080704 3.993447 5.207707 43 H 7.560502 8.280083 2.212982 8.906814 9.541345 44 H 5.404999 4.680729 8.118805 5.875286 5.197062 45 H 9.245219 9.498283 2.735606 10.610025 10.839686 46 H 7.320715 6.546654 2.670843 8.573789 7.909268 47 H 11.252720 11.133495 4.656008 12.615136 12.510772 48 H 9.752991 8.767697 4.633069 10.977096 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758941 8.821418 0.000000 24 C 7.918227 2.537394 9.766434 0.000000 25 C 2.090236 7.695710 5.221103 8.150187 0.000000 26 C 9.003320 3.025035 11.070237 1.401045 9.316697 27 C 8.078621 3.766077 9.710875 1.400617 7.961555 28 C 10.076468 4.406671 12.172457 2.421670 10.187051 29 C 9.257078 4.947786 10.945541 2.421382 8.959848 30 C 10.190559 5.204647 12.115774 2.791944 10.024413 31 C 11.451342 6.618715 13.392892 4.230154 11.141248 32 H 4.771640 4.231917 4.832358 5.696926 5.925474 33 H 3.247463 3.810821 6.103121 4.673976 3.887818 34 H 2.644020 4.430030 5.190935 5.953016 4.134143 35 H 6.319816 4.864811 5.706902 4.855060 6.508477 36 H 5.987923 5.799207 4.310921 6.371329 6.459725 37 H 6.876795 4.681370 5.933981 5.332524 7.535320 38 H 3.771933 5.618753 5.064297 5.613400 3.253628 39 H 4.686730 7.215973 3.373129 7.353765 4.248610 40 H 4.576610 8.516311 2.162656 9.981158 5.824616 41 H 5.648949 9.387089 2.140922 9.782583 5.311070 42 H 1.081176 6.848198 4.882655 8.255977 3.151150 43 H 7.545277 1.079838 9.791166 2.941995 8.480718 44 H 3.134362 8.546855 5.754872 8.764134 1.080414 45 H 9.151713 2.730047 11.315508 2.161486 9.687280 46 H 7.431249 4.028054 8.798807 2.145880 7.197901 47 H 10.952595 5.071799 13.167732 3.406368 11.125302 48 H 9.584140 5.889884 11.097358 3.406282 9.060941 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806705 6.148986 8.075960 7.527903 8.390403 33 H 5.777814 4.945403 6.873895 6.188611 7.049731 34 H 6.985782 6.416527 8.216157 7.736885 8.546349 35 H 6.174902 4.652172 7.114098 5.834910 6.967780 36 H 7.647714 6.341372 8.703468 7.575793 8.671484 37 H 6.463156 5.534418 7.556050 6.774772 7.691208 38 H 6.953291 5.251507 7.813075 6.339536 7.545547 39 H 8.744631 6.942999 9.630138 8.022094 9.308762 40 H 11.152238 10.223580 12.387280 11.555194 12.571282 41 H 11.163647 9.422910 12.095390 10.502766 11.794632 42 H 9.271254 8.578454 10.424430 9.811928 10.669318 43 H 2.918953 4.303493 4.249724 5.302163 5.278860 44 H 9.937133 8.431424 10.706433 9.320322 10.423646 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374540 3.334600 0.000000 34 H 9.924508 2.566975 1.782948 0.000000 35 H 8.216354 3.061723 4.256663 4.694777 0.000000 36 H 9.955442 2.505353 4.743358 4.526529 1.777876 37 H 9.003804 2.489528 4.906078 4.832811 1.774883 38 H 8.724917 4.038435 2.560077 3.504351 3.444075 39 H 10.465607 4.291175 4.512846 4.671384 3.443194 40 H 13.936264 4.519377 6.127594 4.697639 6.468637 41 H 12.945118 5.776038 6.578453 6.220291 5.492449 42 H 11.977025 4.679782 3.639203 2.536350 6.705824 43 H 6.621328 5.168724 4.626628 5.191917 5.927368 44 H 11.452005 6.865455 4.777050 5.185850 7.122936 45 H 4.587882 6.828345 5.987991 6.993133 6.630820 46 H 4.602632 5.585721 4.437747 5.914323 3.810927 47 H 2.673017 8.952841 7.771403 9.058203 8.129115 48 H 2.673021 8.063399 6.671933 8.275787 6.063554 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077624 4.621775 2.399862 0.000000 40 H 4.995297 6.212454 5.991677 4.955479 0.000000 41 H 4.453618 6.224431 4.735081 2.503623 4.296627 42 H 6.210644 6.993530 4.582497 5.349879 4.205967 43 H 6.844190 5.659186 6.596718 8.270924 9.355826 44 H 7.145235 8.296225 3.771420 4.611078 6.599773 45 H 7.949059 6.662865 7.476468 9.249028 11.191681 46 H 5.522628 4.943077 4.327254 5.919790 9.460118 47 H 9.684769 8.462154 8.848590 10.690272 13.295988 48 H 7.829865 7.198140 6.429669 8.000169 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429066 7.498156 0.000000 44 H 5.515667 4.167306 9.335132 0.000000 45 H 11.601648 9.297538 2.271404 10.387011 0.000000 46 H 8.400221 7.998551 4.771083 7.636486 4.294261 47 H 13.148880 11.253783 4.707466 11.655004 2.462723 48 H 10.447387 10.229938 6.321830 9.306513 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464163389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000388 -0.000003017 -0.000001845 2 9 0.000000242 -0.000002392 -0.000000616 3 9 -0.000000121 0.000001260 -0.000000294 4 8 -0.000000195 0.000001334 0.000000529 5 7 0.000000034 -0.000001149 0.000002914 6 7 0.000000048 -0.000000110 -0.000001384 7 7 -0.000000358 0.000000183 0.000003587 8 7 -0.000000197 -0.000001292 0.000004652 9 7 -0.000000253 0.000002772 0.000000115 10 6 0.000000031 -0.000000001 0.000000118 11 6 0.000000137 -0.000000436 -0.000001652 12 6 0.000000062 -0.000001427 0.000001299 13 6 -0.000000028 0.000000326 -0.000000047 14 6 0.000000077 0.000001044 -0.000002824 15 6 0.000000286 -0.000001175 -0.000001598 16 6 0.000000098 -0.000000896 -0.000000289 17 6 -0.000000168 0.000001890 0.000000180 18 6 0.000000102 -0.000001108 -0.000001304 19 6 0.000000069 -0.000000605 -0.000000487 20 6 -0.000000243 0.000002232 0.000000100 21 6 -0.000000072 -0.000001973 0.000003415 22 6 0.000000353 -0.000002866 -0.000001526 23 6 -0.000000041 0.000000944 -0.000000166 24 6 0.000000120 -0.000000281 -0.000001005 25 6 -0.000000289 0.000000257 0.000004911 26 6 0.000000286 -0.000001154 -0.000001240 27 6 -0.000000111 0.000001355 -0.000000554 28 6 0.000000097 -0.000000290 -0.000001104 29 6 -0.000000043 0.000002117 -0.000000153 30 6 -0.000000036 0.000001283 -0.000000416 31 6 -0.000000342 0.000002015 -0.000000072 32 1 0.000000268 -0.000001416 -0.000002127 33 1 0.000000032 -0.000001402 0.000001543 34 1 0.000000189 -0.000002561 0.000000799 35 1 -0.000000026 0.000001991 -0.000002396 36 1 0.000000052 0.000001489 -0.000002890 37 1 0.000000196 0.000000673 -0.000004039 38 1 -0.000000240 0.000001546 0.000001741 39 1 -0.000000280 0.000002871 0.000000443 40 1 0.000000202 -0.000001603 -0.000000700 41 1 -0.000000332 0.000003441 0.000000295 42 1 0.000000110 -0.000003126 0.000002943 43 1 0.000000452 -0.000003704 -0.000001642 44 1 -0.000000463 0.000001028 0.000005750 45 1 0.000000309 -0.000002382 -0.000001729 46 1 -0.000000188 0.000001936 -0.000000308 47 1 0.000000138 -0.000000978 -0.000001177 48 1 -0.000000354 0.000003357 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005750 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000045 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= -4.09D-11 DEPred=-1.11D-12 R= 3.67D+01 Trust test= 3.67D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.65983804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.322282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560166 2.611998 2 9 0 -3.552206 -0.911031 1.745668 3 9 0 -6.943085 -0.983016 -1.477782 4 8 0 -0.785012 0.298115 -1.230240 5 7 0 -2.192966 2.003640 0.779006 6 7 0 1.566528 -1.041464 0.239805 7 7 0 -1.985850 2.739941 -0.332049 8 7 0 -3.815921 3.469114 0.763754 9 7 0 8.688764 0.796628 -1.724843 10 6 0 -1.505400 -0.183555 -0.122295 11 6 0 -0.868999 -1.543442 0.285281 12 6 0 -1.379003 0.831665 1.039046 13 6 0 -2.976903 -0.398790 -0.489384 14 6 0 -0.780947 -2.493048 -0.912062 15 6 0 0.495676 -1.356679 0.897386 16 6 0 -3.934027 -0.757210 0.457717 17 6 0 -3.423588 -0.245657 -1.802500 18 6 0 2.664842 -0.936514 1.069393 19 6 0 -5.270651 -0.959311 0.161978 20 6 0 -4.756611 -0.439907 -2.153049 21 6 0 -3.293461 2.441133 1.410246 22 6 0 2.410083 -1.179630 2.391553 23 6 0 -5.655605 -0.793363 -1.159903 24 6 0 3.969116 -0.574432 0.483278 25 6 0 -2.982683 3.607689 -0.296110 26 6 0 5.153924 -0.668057 1.225161 27 6 0 4.027189 -0.127058 -0.842698 28 6 0 6.370070 -0.314302 0.662835 29 6 0 5.239203 0.227675 -1.415825 30 6 0 6.414207 0.136024 -0.662032 31 6 0 7.674185 0.501989 -1.251076 32 1 0 -1.523726 -1.975487 1.049584 33 1 0 -0.333107 1.138578 1.117527 34 1 0 -1.706380 0.406852 1.987932 35 1 0 -0.117202 -2.072682 -1.668207 36 1 0 -1.769033 -2.648669 -1.351135 37 1 0 -0.384593 -3.459332 -0.593073 38 1 0 -1.019284 1.235592 -1.346968 39 1 0 -2.698145 0.024337 -2.560901 40 1 0 -5.980149 -1.232939 0.932589 41 1 0 -5.100888 -0.322011 -3.173274 42 1 0 -3.660530 1.989039 2.321187 43 1 0 3.088544 -1.148544 3.231061 44 1 0 -3.105020 4.364410 -1.057490 45 1 0 5.132280 -1.031790 2.246767 46 1 0 3.108893 -0.059924 -1.414115 47 1 0 7.285546 -0.389829 1.238631 48 1 0 5.282074 0.576230 -2.441594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437718 0.000000 3 F 8.732998 4.679089 0.000000 4 O 4.536156 4.239743 6.294795 0.000000 5 N 4.972942 3.358165 6.047879 2.988013 0.000000 6 N 2.561388 5.337234 8.681419 3.079812 4.867976 7 N 5.886521 4.483299 6.304546 2.865532 1.348881 8 N 7.040634 4.496595 5.884309 4.818470 2.186739 9 N 9.346852 12.837519 15.734767 9.499767 11.231126 10 C 3.803260 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119660 6.349567 2.386459 3.818173 12 C 3.568453 2.873868 6.370754 2.405652 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152852 6.369630 2.809242 5.007366 15 C 1.745486 4.159752 7.817686 2.984174 4.305178 16 C 5.219133 1.352134 3.584909 3.725481 3.279758 17 C 6.216643 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253773 9.939946 4.325981 5.685695 19 C 6.529113 2.337405 2.342309 4.862134 4.316474 20 C 7.368811 4.107621 2.351941 4.143652 4.597841 21 C 5.815144 3.378825 5.777998 4.225756 1.341996 22 C 1.715946 6.003182 10.123841 5.050717 5.824224 23 C 7.474327 3.588939 1.339634 4.991889 4.855148 24 C 3.982023 7.633951 11.094541 5.128276 6.686193 25 C 7.007678 4.991197 6.177031 4.081132 2.086264 26 C 4.701167 8.725059 12.399304 6.498726 7.830314 27 C 4.971840 8.047451 11.021928 4.846466 6.772011 28 C 6.076209 9.999008 13.500723 7.426572 8.871975 29 C 6.289648 9.411725 12.242457 6.027484 7.950376 30 C 6.757452 10.306441 13.428885 7.223426 8.924573 31 C 8.191466 11.705082 14.694258 8.461679 10.185130 32 H 2.791066 2.394229 6.061521 3.303417 4.044076 33 H 3.270003 3.867564 7.411383 2.534286 2.078943 34 H 3.209290 2.280916 6.431639 3.349234 2.061067 35 H 4.397429 4.980284 6.914934 2.501692 5.187875 36 H 4.821212 3.973573 5.437026 3.109092 5.134316 37 H 3.894856 4.690130 7.066022 3.832065 5.915816 38 H 5.159959 4.537409 6.326986 0.973331 2.546997 39 H 6.416326 4.488973 4.495267 2.346422 3.915077 40 H 6.945639 2.580626 2.607603 5.831930 4.984154 41 H 8.321793 5.190506 2.589462 4.773544 5.430026 42 H 5.669831 2.958608 5.834419 4.872419 2.128915 43 H 2.452485 6.808991 11.083058 6.082800 6.621419 44 H 7.964804 5.990655 6.595632 4.684767 3.126947 45 H 4.427670 8.699769 12.636815 6.990891 8.063956 46 H 4.900802 7.421512 10.094474 3.914651 6.097359 47 H 6.778662 10.862118 14.497749 8.467732 9.786835 48 H 7.115444 9.888862 12.361824 6.193081 8.263534 6 7 8 9 10 6 N 0.000000 7 N 5.219715 0.000000 8 N 7.042059 2.254249 0.000000 9 N 7.613453 10.939091 13.026989 0.000000 10 C 3.209963 2.970127 4.411981 10.365804 0.000000 11 C 2.487135 4.469432 5.834295 10.043274 1.555769 12 C 3.580998 2.426866 3.601457 10.440318 1.547696 13 C 4.646236 3.295234 4.151504 11.791656 1.531797 14 C 2.990742 5.401146 6.896869 10.057734 2.546040 15 C 1.295568 4.944873 6.472712 8.867891 2.533826 16 C 5.512204 4.080342 4.239035 12.903985 2.561977 17 C 5.450282 3.625343 4.532008 12.157362 2.550762 18 C 1.380407 6.091739 7.842401 6.862884 4.402043 19 C 6.838116 4.971765 4.699927 14.195375 3.854832 20 C 6.787467 4.593973 4.967200 13.508904 3.841881 21 C 6.092447 2.198801 1.321991 12.494275 3.526306 22 C 2.315317 6.488857 7.938745 7.763514 4.758425 23 C 7.360703 5.161074 5.025296 14.443274 4.321192 24 C 2.459640 6.863777 8.777000 5.388012 5.521760 25 C 6.526649 1.322102 1.355286 12.089914 4.072604 26 C 3.738953 8.063233 9.888741 4.831451 6.811533 27 C 2.839507 6.681099 8.776532 4.833390 5.579579 28 C 4.876651 8.952071 10.866408 3.508777 7.915588 29 C 4.223786 7.725765 9.861681 3.509796 6.879825 30 C 5.069494 8.800581 10.853473 2.596069 7.944408 31 C 6.473673 9.958379 12.036856 1.157859 9.274098 32 H 3.328335 4.935355 5.914350 10.939699 2.141182 33 H 3.021852 2.719778 4.205538 9.465208 2.158579 34 H 3.983151 3.302077 3.914872 11.045164 2.200462 35 H 2.745700 5.332776 7.092704 9.261813 2.808155 36 H 4.029909 5.488412 6.788945 11.017044 2.767009 37 H 3.216620 6.408052 7.849736 10.085628 3.494074 38 H 3.793318 2.056058 4.155111 9.725311 1.936520 39 H 5.212228 3.584641 4.916222 11.443650 2.722620 40 H 7.580828 5.773865 5.178966 15.045202 4.715652 41 H 7.524703 5.210717 5.614619 13.910564 4.717539 42 H 6.390480 3.226154 2.154151 13.049800 3.916039 43 H 3.357917 7.318848 8.664987 7.727040 5.768927 44 H 7.261530 2.101835 2.150317 12.339683 4.910943 45 H 4.091769 8.458369 10.125599 5.636078 7.098644 46 H 2.465311 5.913249 8.071572 5.653777 4.793305 47 H 5.842041 9.910664 11.762632 3.486958 8.898056 48 H 4.859230 7.871120 10.070578 3.488244 7.212920 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901053 3.063788 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851149 4.491653 17 C 3.545279 3.662695 1.395439 3.581508 4.887165 18 C 3.670316 4.413621 5.877773 4.268773 2.216169 19 C 4.441954 4.372845 2.449436 4.864499 5.826599 20 C 4.719827 4.818154 2.436562 4.643419 6.142649 21 C 4.797958 2.528503 3.431321 6.004330 5.389245 22 C 3.914220 4.497972 6.158662 4.777197 2.434920 23 C 5.055965 5.075965 2.789396 5.168428 6.510609 24 C 4.938172 5.557730 7.015989 5.309535 3.584436 25 C 5.598199 3.472858 4.011142 6.515062 6.178055 26 C 6.158350 6.705441 8.313995 6.566659 4.720266 27 C 5.220261 5.804052 7.018259 5.359187 4.124492 28 C 7.352376 7.842378 9.418101 7.639651 5.970767 29 C 6.583369 7.084620 8.291872 6.625581 5.510188 30 C 7.534128 8.006978 9.407910 7.664514 6.299916 31 C 8.917969 9.344172 10.716214 8.976326 7.720202 32 H 1.095212 2.810900 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638494 34 H 2.721007 1.089966 2.898341 4.204261 3.024630 35 H 2.159029 4.166124 3.517019 1.090422 2.733230 36 H 2.170125 4.240026 2.695092 1.092390 3.442962 37 H 2.162588 4.697374 4.012199 1.092042 2.723507 38 H 3.226431 2.446553 2.690525 3.761477 3.748613 39 H 3.728868 3.918104 2.132587 3.568129 4.905859 40 H 5.161326 5.044252 3.425975 5.658827 6.477103 41 H 5.600213 5.738209 3.423518 5.337450 6.997309 42 H 4.941254 2.861602 3.750784 6.231774 5.522236 43 H 4.949314 5.355850 7.154962 5.826330 3.494613 44 H 6.457983 4.455883 4.798670 7.242044 7.036861 45 H 6.334395 6.879524 8.581728 6.861467 4.839884 46 H 4.573007 5.191737 6.164970 4.615517 3.722030 47 H 8.290735 8.752501 10.406919 8.609141 6.866846 48 H 7.054399 7.519976 8.542393 6.965641 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391966 8.106091 2.427626 0.000000 21 C 3.398092 4.190168 6.857554 4.126799 4.810226 22 C 6.645743 7.245281 1.368252 8.000826 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905298 7.744995 1.475048 9.253360 9.116284 25 C 4.530524 4.160755 7.376240 5.128560 4.793545 26 C 9.120734 9.105980 2.508359 10.482698 10.472968 27 C 8.091300 7.513279 2.483405 9.388921 8.886508 28 C 10.315651 10.099421 3.779041 11.669330 11.478153 29 C 9.414261 8.684325 3.762842 10.693710 10.045171 30 C 10.446897 9.911032 4.266838 11.764976 11.284591 31 C 11.800684 11.136588 5.705032 13.103469 12.499016 32 H 2.764789 3.838772 4.315548 3.982450 4.802750 33 H 4.122619 4.471435 3.646371 5.449179 5.723257 34 H 2.942620 4.212118 4.664325 4.231375 5.212354 35 H 4.562694 3.779979 4.065108 5.580968 4.942179 36 H 3.396581 2.952245 5.333824 4.171903 3.800963 37 H 4.583024 4.585402 4.292721 5.540196 5.537598 38 H 3.965335 2.860469 4.912192 5.016836 4.174287 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330046 4.696254 7.080691 3.993425 5.207683 43 H 7.560495 8.280084 2.212982 8.906807 9.541345 44 H 5.405007 4.680731 8.118789 5.875293 5.197063 45 H 9.245216 9.498286 2.735606 10.610022 10.839689 46 H 7.320703 6.546651 2.670844 8.573781 7.909270 47 H 11.252716 11.133499 4.656008 12.615133 12.510777 48 H 9.752978 8.767695 4.633069 10.977089 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758924 8.821415 0.000000 24 C 7.918202 2.537393 9.766434 0.000000 25 C 2.090236 7.695705 5.221102 8.150159 0.000000 26 C 9.003313 3.025036 11.070238 1.401045 9.316686 27 C 8.078569 3.766075 9.710874 1.400617 7.961495 28 C 10.076451 4.406671 12.172458 2.421670 10.187029 29 C 9.257021 4.947783 10.945541 2.421382 8.959780 30 C 10.190519 5.204645 12.115775 2.791944 10.024365 31 C 11.451296 6.618713 13.392892 4.230154 11.141192 32 H 4.771643 4.231917 4.832358 5.696927 5.925479 33 H 3.247465 3.810816 6.103120 4.673949 3.887818 34 H 2.644021 4.430023 5.190931 5.952996 4.134144 35 H 6.319811 4.864809 5.706920 4.855063 6.508475 36 H 5.987921 5.799206 4.310937 6.371333 6.459725 37 H 6.876793 4.681372 5.933992 5.332538 7.535319 38 H 3.771928 5.618755 5.064299 5.613388 3.253626 39 H 4.686717 7.215978 3.373129 7.353769 4.248607 40 H 4.576599 8.516303 2.162656 9.981152 5.824619 41 H 5.648930 9.387092 2.140922 9.782590 5.311065 42 H 1.081176 6.848194 4.882630 8.255955 3.151150 43 H 7.545273 1.079838 9.791162 2.941994 8.480712 44 H 3.134362 8.546850 5.754876 8.764105 1.080414 45 H 9.151725 2.730051 11.315508 2.161486 9.687291 46 H 7.431180 4.028050 8.798805 2.145881 7.197820 47 H 10.952588 5.071800 13.167733 3.406368 11.125291 48 H 9.584067 5.889880 11.097357 3.406282 9.060852 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806703 6.148989 8.075959 7.527906 8.390404 33 H 5.777805 4.945351 6.873877 6.188559 7.049694 34 H 6.985773 6.416489 8.216142 7.736846 8.546320 35 H 6.174895 4.652192 7.114095 5.834931 6.967788 36 H 7.647710 6.341389 8.703467 7.575811 8.671493 37 H 6.463154 5.534453 7.556056 6.774807 7.691229 38 H 6.953289 5.251475 7.813068 6.339503 7.545527 39 H 8.744637 6.943001 9.630144 8.022097 9.308766 40 H 11.152232 10.223572 12.387274 11.555186 12.571274 41 H 11.163653 9.422917 12.095398 10.502774 11.794640 42 H 9.271248 8.578407 10.424416 9.811876 10.669282 43 H 2.918955 4.303487 4.249724 5.302157 5.278856 44 H 9.937122 8.431360 10.706409 9.320249 10.423595 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374500 3.334605 0.000000 34 H 9.924476 2.566983 1.782948 0.000000 35 H 8.216364 3.061722 4.256656 4.694777 0.000000 36 H 9.955452 2.505354 4.743355 4.526533 1.777876 37 H 9.003828 2.489527 4.906075 4.832814 1.774883 38 H 8.724894 4.038435 2.560076 3.504350 3.444071 39 H 10.465611 4.291173 4.512846 4.671381 3.443204 40 H 13.936256 4.519378 6.127592 4.697634 6.468652 41 H 12.945127 5.776037 6.578452 6.220287 5.492467 42 H 11.976985 4.679784 3.639207 2.536351 6.705820 43 H 6.621323 5.168724 4.626624 5.191909 5.927366 44 H 11.451945 6.865461 4.777049 5.185851 7.122934 45 H 4.587883 6.828340 5.987999 6.993137 6.630802 46 H 4.602632 5.585727 4.437678 5.914276 3.810963 47 H 2.673017 8.952839 7.771394 9.058194 8.129107 48 H 2.673021 8.063405 6.671869 8.275740 6.063583 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955961 4.797239 0.000000 39 H 3.077620 4.621776 2.399864 0.000000 40 H 4.995317 6.212465 5.991679 4.955479 0.000000 41 H 4.453626 6.224440 4.735083 2.503623 4.296627 42 H 6.210640 6.993527 4.582492 5.349863 4.205946 43 H 6.844190 5.659189 6.596720 8.270928 9.355816 44 H 7.145235 8.296225 3.771418 4.611077 6.599781 45 H 7.949045 6.662847 7.476476 9.249034 11.191676 46 H 5.522656 4.943128 4.327206 5.919789 9.460109 47 H 9.684763 8.462152 8.848589 10.690279 13.295983 48 H 7.829890 7.198187 6.429625 8.000169 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132266 0.000000 43 H 10.429068 7.498153 0.000000 44 H 5.515666 4.167306 9.335126 0.000000 45 H 11.601653 9.297551 2.271415 10.387021 0.000000 46 H 8.400227 7.998489 4.771077 7.636402 4.294261 47 H 13.148887 11.253778 4.707468 11.654991 2.462723 48 H 10.447396 10.229872 6.321822 9.306417 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4474050128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000441 -0.000003365 -0.000001917 2 9 0.000000354 -0.000002424 -0.000000461 3 9 -0.000000056 0.000001215 -0.000000290 4 8 -0.000000160 0.000001571 0.000000647 5 7 -0.000000377 -0.000001096 0.000002727 6 7 0.000000187 -0.000000341 -0.000001197 7 7 0.000000006 0.000000308 0.000003655 8 7 -0.000000160 -0.000001422 0.000004985 9 7 -0.000000278 0.000002689 0.000000116 10 6 -0.000000085 0.000000017 -0.000000042 11 6 0.000000203 -0.000000435 -0.000001691 12 6 0.000000005 -0.000001395 0.000001197 13 6 0.000000002 0.000000364 -0.000000049 14 6 0.000000062 0.000001008 -0.000002814 15 6 -0.000000019 -0.000000876 -0.000001504 16 6 0.000000156 -0.000000874 -0.000000585 17 6 -0.000000220 0.000001909 0.000000261 18 6 0.000000464 -0.000001127 -0.000001264 19 6 0.000000028 -0.000000635 -0.000000451 20 6 -0.000000124 0.000002215 0.000000147 21 6 -0.000000004 -0.000001819 0.000003520 22 6 0.000000294 -0.000002475 -0.000001747 23 6 -0.000000130 0.000000975 -0.000000262 24 6 0.000000052 -0.000000372 -0.000001080 25 6 -0.000000285 -0.000000085 0.000004730 26 6 0.000000015 -0.000001049 -0.000001349 27 6 -0.000000023 0.000001278 -0.000000400 28 6 0.000000069 -0.000000406 -0.000000857 29 6 -0.000000398 0.000002075 -0.000000208 30 6 -0.000000174 0.000001273 -0.000000477 31 6 0.000000029 0.000002183 -0.000000231 32 1 0.000000252 -0.000001415 -0.000002075 33 1 0.000000024 -0.000001377 0.000001507 34 1 0.000000176 -0.000002553 0.000000825 35 1 -0.000000052 0.000001986 -0.000002362 36 1 0.000000028 0.000001467 -0.000002922 37 1 0.000000189 0.000000640 -0.000004038 38 1 -0.000000255 0.000001525 0.000001723 39 1 -0.000000350 0.000002876 0.000000475 40 1 0.000000188 -0.000001625 -0.000000714 41 1 -0.000000344 0.000003429 0.000000305 42 1 0.000000125 -0.000003093 0.000002895 43 1 0.000000463 -0.000003717 -0.000001600 44 1 -0.000000464 0.000001018 0.000005753 45 1 0.000000343 -0.000002356 -0.000001640 46 1 -0.000000114 0.000001939 -0.000000289 47 1 0.000000202 -0.000000968 -0.000001152 48 1 -0.000000285 0.000003344 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005753 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000064 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= 6.82D-12 DEPred=-1.32D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.45892501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095629D-03 Skip linear search -- no minimum in search direction. 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 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 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3.13393 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95433 -0.00000 0.00000 -0.00001 -0.00001 -2.95434 D90 0.18745 -0.00000 0.00000 -0.00002 -0.00002 0.18743 D91 0.19615 -0.00000 0.00000 -0.00002 -0.00002 0.19613 D92 -2.94527 -0.00000 0.00000 -0.00002 -0.00002 -2.94528 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000023 0.000004 NO Predicted change in Energy=-1.138739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560147 2.612000 2 9 0 -3.552211 -0.911039 1.745659 3 9 0 -6.943072 -0.983044 -1.477811 4 8 0 -0.785010 0.298141 -1.230227 5 7 0 -2.192987 2.003643 0.779023 6 7 0 1.566532 -1.041454 0.239806 7 7 0 -1.985878 2.739947 -0.332030 8 7 0 -3.815946 3.469111 0.763783 9 7 0 8.688778 0.796576 -1.724861 10 6 0 -1.505402 -0.183541 -0.122290 11 6 0 -0.868996 -1.543427 0.285282 12 6 0 -1.379016 0.831673 1.039058 13 6 0 -2.976901 -0.398783 -0.489388 14 6 0 -0.780942 -2.493031 -0.912062 15 6 0 0.495679 -1.356662 0.897388 16 6 0 -3.934028 -0.757215 0.457706 17 6 0 -3.423580 -0.245649 -1.802505 18 6 0 2.664846 -0.936503 1.069394 19 6 0 -5.270648 -0.959327 0.161959 20 6 0 -4.756599 -0.439910 -2.153063 21 6 0 -3.293479 2.441132 1.410271 22 6 0 2.410086 -1.179611 2.391554 23 6 0 -5.655596 -0.793378 -1.159924 24 6 0 3.969122 -0.574431 0.483275 25 6 0 -2.982715 3.607690 -0.296085 26 6 0 5.153928 -0.668040 1.225165 27 6 0 4.027199 -0.127086 -0.842709 28 6 0 6.370075 -0.314298 0.662835 29 6 0 5.239215 0.227635 -1.415841 30 6 0 6.414217 0.135999 -0.662042 31 6 0 7.674197 0.501950 -1.251091 32 1 0 -1.523721 -1.975475 1.049585 33 1 0 -0.333123 1.138593 1.117543 34 1 0 -1.706392 0.406852 1.987941 35 1 0 -0.117201 -2.072661 -1.668208 36 1 0 -1.769029 -2.648656 -1.351133 37 1 0 -0.384583 -3.459313 -0.593076 38 1 0 -1.019292 1.235616 -1.346953 39 1 0 -2.698135 0.024353 -2.560902 40 1 0 -5.980148 -1.232966 0.932565 41 1 0 -5.100871 -0.322015 -3.173290 42 1 0 -3.660541 1.989036 2.321214 43 1 0 3.088547 -1.148525 3.231063 44 1 0 -3.105060 4.364412 -1.057464 45 1 0 5.132281 -1.031749 2.246779 46 1 0 3.108905 -0.059963 -1.414131 47 1 0 7.285550 -0.389813 1.238634 48 1 0 5.282089 0.576168 -2.441617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536150 4.239742 6.294796 0.000000 5 N 4.972940 3.358161 6.047884 2.988014 0.000000 6 N 2.561387 5.337240 8.681416 3.079815 4.867993 7 N 5.886519 4.483290 6.304542 2.865530 1.348880 8 N 7.040630 4.496593 5.884330 4.818476 2.186738 9 N 9.346853 12.837534 15.734765 9.499777 11.231174 10 C 3.803259 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349562 2.386461 3.818173 12 C 3.568451 2.873866 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152844 6.369613 2.809250 5.007367 15 C 1.745486 4.159755 7.817684 2.984172 4.305182 16 C 5.219138 1.352135 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253782 9.939945 4.325980 5.685712 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597846 21 C 5.815140 3.378827 5.778021 4.225761 1.341996 22 C 1.715946 6.003191 10.123843 5.050712 5.824229 23 C 7.474330 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633962 11.094540 5.128279 6.686219 25 C 7.007675 4.991188 6.177034 4.081133 2.086263 26 C 4.701166 8.725068 12.399303 6.498725 7.830331 27 C 4.971841 8.047465 11.021927 4.846477 6.772056 28 C 6.076209 9.999018 13.500721 7.426574 8.872000 29 C 6.289650 9.411739 12.242455 6.027496 7.950425 30 C 6.757453 10.306454 13.428883 7.223433 8.924613 31 C 8.191467 11.705097 14.694257 8.461688 10.185175 32 H 2.791066 2.394225 6.061519 3.303418 4.044070 33 H 3.270000 3.867563 7.411385 2.534282 2.078943 34 H 3.209289 2.280917 6.431645 3.349234 2.061067 35 H 4.397433 4.980276 6.914914 2.501698 5.187878 36 H 4.821214 3.973560 5.437006 3.109103 5.134316 37 H 3.894858 4.690123 7.066006 3.832070 5.915816 38 H 5.159955 4.537407 6.326986 0.973331 2.546999 39 H 6.416324 4.488972 4.495267 2.346424 3.915082 40 H 6.945645 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430032 42 H 5.669827 2.958619 5.834454 4.872426 2.128915 43 H 2.452485 6.809000 11.083061 6.082794 6.621424 44 H 7.964801 5.990645 6.595628 4.684767 3.126946 45 H 4.427669 8.699775 12.636815 6.990887 8.063961 46 H 4.900803 7.421527 10.094472 3.914669 6.097414 47 H 6.778661 10.862127 14.497747 8.467732 9.786855 48 H 7.115446 9.888879 12.361822 6.193098 8.263593 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939148 13.027046 0.000000 10 C 3.209970 2.970123 4.411985 10.365817 0.000000 11 C 2.487135 4.469429 5.834297 10.043273 1.555770 12 C 3.581014 2.426866 3.601456 10.440353 1.547696 13 C 4.646239 3.295226 4.151511 11.791664 1.531796 14 C 2.990738 5.401145 6.896872 10.057722 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512208 4.080333 4.239040 12.903996 2.561976 17 C 5.450281 3.625337 4.532023 12.157363 2.550762 18 C 1.380407 6.091757 7.842417 6.862884 4.402048 19 C 6.838117 4.971758 4.699938 14.195382 3.854831 20 C 6.787464 4.593969 4.967220 13.508902 3.841881 21 C 6.092463 2.198801 1.321991 12.494323 3.526311 22 C 2.315317 6.488863 7.938749 7.763515 4.758425 23 C 7.360701 5.161069 5.025314 14.443275 4.321192 24 C 2.459639 6.863807 8.777027 5.388013 5.521767 25 C 6.526666 1.322102 1.355286 12.089976 4.072603 26 C 3.738954 8.063253 9.888758 4.831451 6.811537 27 C 2.839505 6.681150 8.776581 4.833390 5.579593 28 C 4.876652 8.952101 10.866435 3.508777 7.915595 29 C 4.223784 7.725822 9.861738 3.509797 6.879840 30 C 5.069494 8.800627 10.853518 2.596070 7.944419 31 C 6.473673 9.958431 12.036909 1.157859 9.274111 32 H 3.328334 4.935348 5.914347 10.939697 2.141181 33 H 3.021873 2.719780 4.205535 9.465249 2.158578 34 H 3.983165 3.302077 3.914870 11.045196 2.200462 35 H 2.745699 5.332778 7.092710 9.261804 2.808155 36 H 4.029907 5.488410 6.788949 11.017034 2.767011 37 H 3.216611 6.408051 7.849738 10.085605 3.494075 38 H 3.793328 2.056057 4.155116 9.725338 1.936520 39 H 5.212226 3.584638 4.916238 11.443649 2.722621 40 H 7.580829 5.773858 5.178975 15.045210 4.715651 41 H 7.524698 5.210715 5.614643 13.910558 4.717539 42 H 6.390494 3.226154 2.154150 13.049842 3.916047 43 H 3.357917 7.318855 8.664990 7.727043 5.768928 44 H 7.261547 2.101835 2.150317 12.339753 4.910940 45 H 4.091771 8.458376 10.125600 5.636078 7.098645 46 H 2.465308 5.913311 8.071632 5.653778 4.793323 47 H 5.842042 9.910689 11.762652 3.486958 8.898061 48 H 4.859228 7.871190 10.070648 3.488245 7.212937 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491654 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413636 5.877776 4.268771 2.216170 19 C 4.441951 4.372847 2.449436 4.864486 5.826599 20 C 4.719824 4.818157 2.436562 4.643407 6.142646 21 C 4.797961 2.528503 3.431333 6.004335 5.389249 22 C 3.914220 4.497977 6.158664 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510607 24 C 4.938172 5.557752 7.015993 5.309530 3.584436 25 C 5.598197 3.472857 4.011138 6.515062 6.178058 26 C 6.158351 6.705455 8.313998 6.566660 4.720267 27 C 5.220260 5.804087 7.018267 5.359173 4.124492 28 C 7.352377 7.842398 9.418105 7.639648 5.970768 29 C 6.583367 7.084657 8.291880 6.625565 5.510187 30 C 7.534127 8.007008 9.407916 7.664504 6.299916 31 C 8.917968 9.344205 10.716222 8.976315 7.720202 32 H 1.095213 2.810895 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184320 2.638499 34 H 2.721005 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166128 3.517011 1.090422 2.733232 36 H 2.170126 4.240025 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446554 2.690523 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568126 4.905856 40 H 5.161322 5.044253 3.425975 5.658812 6.477104 41 H 5.600209 5.738212 3.423518 5.337438 6.997305 42 H 4.941259 2.861602 3.750803 6.231780 5.522240 43 H 4.949314 5.355855 7.154964 5.826330 3.494613 44 H 6.457981 4.455882 4.798663 7.242043 7.036864 45 H 6.334398 6.879528 8.581729 6.861474 4.839886 46 H 4.573004 5.191781 6.164980 4.615496 3.722029 47 H 8.290737 8.752517 10.406922 8.609141 6.866847 48 H 7.054396 7.520020 8.542403 6.965621 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767128 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190185 6.857569 4.126815 4.810247 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744994 1.475048 9.253364 9.116281 25 C 4.530519 4.160756 7.376257 5.128557 4.793548 26 C 9.120739 9.105978 2.508359 10.482702 10.472965 27 C 8.091309 7.513280 2.483405 9.388927 8.886506 28 C 10.315657 10.099420 3.779041 11.669335 11.478150 29 C 9.414271 8.684326 3.762842 10.693716 10.045168 30 C 10.446905 9.911032 4.266838 11.764981 11.284588 31 C 11.800694 11.136589 5.705032 13.103475 12.499014 32 H 2.764788 3.838773 4.315548 3.982448 4.802751 33 H 4.122619 4.471435 3.646390 5.449180 5.723258 34 H 2.942623 4.212122 4.664339 4.231380 5.212358 35 H 4.562683 3.779966 4.065109 5.580953 4.942162 36 H 3.396567 2.952240 5.333823 4.171884 3.800951 37 H 4.583016 4.585396 4.292715 5.540184 5.537588 38 H 3.965332 2.860468 4.912200 5.016834 4.174286 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330067 4.696278 7.080703 3.993453 5.207713 43 H 7.560501 8.280083 2.212982 8.906814 9.541344 44 H 5.404997 4.680727 8.118808 5.875285 5.197060 45 H 9.245220 9.498284 2.735606 10.610025 10.839687 46 H 7.320713 6.546653 2.670843 8.573787 7.909268 47 H 11.252722 11.133498 4.656008 12.615137 12.510774 48 H 9.752989 8.767698 4.633069 10.977095 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758945 8.821417 0.000000 24 C 7.918227 2.537394 9.766434 0.000000 25 C 2.090236 7.695711 5.221103 8.150189 0.000000 26 C 9.003327 3.025035 11.070238 1.401045 9.316707 27 C 8.078613 3.766076 9.710875 1.400617 7.961548 28 C 10.076474 4.406671 12.172458 2.421670 10.187060 29 C 9.257070 4.947785 10.945541 2.421382 8.959841 30 C 10.190558 5.204646 12.115775 2.791944 10.024415 31 C 11.451341 6.618715 13.392893 4.230154 11.141250 32 H 4.771641 4.231917 4.832357 5.696926 5.925473 33 H 3.247462 3.810822 6.103121 4.673977 3.887818 34 H 2.644020 4.430030 5.190936 5.953016 4.134143 35 H 6.319818 4.864811 5.706902 4.855061 6.508477 36 H 5.987925 5.799207 4.310919 6.371330 6.459724 37 H 6.876797 4.681371 5.933979 5.332526 7.535319 38 H 3.771934 5.618754 5.064298 5.613402 3.253627 39 H 4.686734 7.215974 3.373129 7.353767 4.248610 40 H 4.576613 8.516309 2.162656 9.981158 5.824615 41 H 5.648954 9.387089 2.140922 9.782584 5.311071 42 H 1.081176 6.848195 4.882662 8.255976 3.151150 43 H 7.545275 1.079838 9.791165 2.941995 8.480718 44 H 3.134362 8.546856 5.754871 8.764137 1.080414 45 H 9.151725 2.730049 11.315508 2.161486 9.687296 46 H 7.431234 4.028052 8.798806 2.145880 7.197885 47 H 10.952605 5.071800 13.167733 3.406368 11.125316 48 H 9.584128 5.889882 11.097358 3.406282 9.060928 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806704 6.148987 8.075959 7.527904 8.390402 33 H 5.777822 4.945396 6.873901 6.188605 7.049731 34 H 6.985786 6.416521 8.216160 7.736880 8.546348 35 H 6.174898 4.652179 7.114095 5.834916 6.967781 36 H 7.647711 6.341378 8.703465 7.575798 8.671485 37 H 6.463150 5.534427 7.556046 6.774780 7.691210 38 H 6.953297 5.251503 7.813080 6.339533 7.545549 39 H 8.744633 6.943000 9.630140 8.022096 9.308764 40 H 11.152237 10.223579 12.387280 11.555193 12.571281 41 H 11.163648 9.422912 12.095392 10.502767 11.794634 42 H 9.271258 8.578445 10.424434 9.811920 10.669316 43 H 2.918954 4.303490 4.249725 5.302160 5.278858 44 H 9.937145 8.431417 10.706444 9.320316 10.423649 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374540 3.334601 0.000000 34 H 9.924507 2.566976 1.782948 0.000000 35 H 8.216356 3.061722 4.256663 4.694778 0.000000 36 H 9.955443 2.505353 4.743358 4.526529 1.777876 37 H 9.003806 2.489528 4.906078 4.832811 1.774882 38 H 8.724919 4.038435 2.560076 3.504351 3.444077 39 H 10.465610 4.291175 4.512846 4.671384 3.443195 40 H 13.936263 4.519375 6.127593 4.697639 6.468636 41 H 12.945120 5.776037 6.578453 6.220292 5.492449 42 H 11.977023 4.679785 3.639201 2.536350 6.705827 43 H 6.621326 5.168724 4.626629 5.191916 5.927369 44 H 11.452008 6.865454 4.777050 5.185850 7.122936 45 H 4.587883 6.828342 5.988004 6.993141 6.630813 46 H 4.602632 5.585724 4.437732 5.914313 3.810940 47 H 2.673017 8.952839 7.771413 9.058209 8.129110 48 H 2.673021 8.063401 6.671923 8.275779 6.063563 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797244 0.000000 39 H 3.077623 4.621774 2.399864 0.000000 40 H 4.995296 6.212452 5.991677 4.955479 0.000000 41 H 4.453615 6.224429 4.735082 2.503623 4.296627 42 H 6.210647 6.993532 4.582498 5.349884 4.205974 43 H 6.844191 5.659188 6.596719 8.270924 9.355824 44 H 7.145233 8.296224 3.771419 4.611077 6.599772 45 H 7.949052 6.662854 7.476476 9.249030 11.191681 46 H 5.522638 4.943093 4.327245 5.919790 9.460116 47 H 9.684764 8.462147 8.848597 10.690275 13.295989 48 H 7.829873 7.198152 6.429663 8.000170 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429066 7.498153 0.000000 44 H 5.515667 4.167305 9.335133 0.000000 45 H 11.601649 9.297548 2.271409 10.387028 0.000000 46 H 8.400222 7.998537 4.771080 7.636470 4.294261 47 H 13.148881 11.253790 4.707467 11.655020 2.462723 48 H 10.447389 10.229926 6.321827 9.306500 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463518697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2277 86. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000343 -0.000002833 -0.000001811 2 9 0.000000178 -0.000002399 -0.000000733 3 9 -0.000000138 0.000001275 -0.000000299 4 8 -0.000000176 0.000001247 0.000000469 5 7 0.000000271 -0.000001192 0.000002815 6 7 0.000000074 -0.000000015 -0.000001371 7 7 -0.000000665 0.000000071 0.000003715 8 7 -0.000000345 -0.000001050 0.000004403 9 7 -0.000000274 0.000002794 0.000000122 10 6 0.000000056 0.000000028 0.000000191 11 6 0.000000105 -0.000000414 -0.000001628 12 6 0.000000098 -0.000001353 0.000001378 13 6 -0.000000029 0.000000312 -0.000000019 14 6 0.000000106 0.000001054 -0.000002809 15 6 0.000000379 -0.000001354 -0.000001665 16 6 0.000000038 -0.000000883 -0.000000139 17 6 -0.000000142 0.000001882 0.000000161 18 6 -0.000000053 -0.000001083 -0.000001377 19 6 0.000000165 -0.000000607 -0.000000435 20 6 -0.000000311 0.000002238 0.000000084 21 6 0.000000054 -0.000002179 0.000003414 22 6 0.000000441 -0.000003005 -0.000001530 23 6 -0.000000029 0.000000916 -0.000000191 24 6 0.000000090 -0.000000260 -0.000000981 25 6 -0.000000178 0.000000397 0.000004980 26 6 0.000000269 -0.000001190 -0.000001262 27 6 -0.000000174 0.000001328 -0.000000476 28 6 0.000000105 -0.000000356 -0.000000947 29 6 -0.000000156 0.000002148 -0.000000257 30 6 -0.000000124 0.000001242 -0.000000316 31 6 -0.000000082 0.000002060 -0.000000187 32 1 0.000000266 -0.000001401 -0.000002137 33 1 0.000000045 -0.000001454 0.000001567 34 1 0.000000197 -0.000002564 0.000000775 35 1 -0.000000012 0.000002005 -0.000002416 36 1 0.000000053 0.000001487 -0.000002888 37 1 0.000000201 0.000000685 -0.000004036 38 1 -0.000000259 0.000001528 0.000001737 39 1 -0.000000235 0.000002891 0.000000416 40 1 0.000000194 -0.000001594 -0.000000712 41 1 -0.000000331 0.000003449 0.000000293 42 1 0.000000055 -0.000003170 0.000003029 43 1 0.000000426 -0.000003703 -0.000001630 44 1 -0.000000466 0.000001023 0.000005773 45 1 0.000000324 -0.000002377 -0.000001776 46 1 -0.000000182 0.000001958 -0.000000308 47 1 0.000000157 -0.000000982 -0.000001210 48 1 -0.000000330 0.000003397 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005773 RMS 0.000001587 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 0.000000080 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= 2.96D-11 DEPred=-1.14D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.46892187D-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= 2.52095621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 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0.00001 0.00001 0.02234 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.452350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560153 2.612005 2 9 0 -3.552207 -0.911025 1.745672 3 9 0 -6.943087 -0.983017 -1.477777 4 8 0 -0.785011 0.298102 -1.230242 5 7 0 -2.192963 2.003642 0.778994 6 7 0 1.566527 -1.041466 0.239808 7 7 0 -1.985844 2.739936 -0.332065 8 7 0 -3.815915 3.469118 0.763733 9 7 0 8.688760 0.796643 -1.724839 10 6 0 -1.505399 -0.183560 -0.122295 11 6 0 -0.868999 -1.543446 0.285289 12 6 0 -1.379001 0.831667 1.039041 13 6 0 -2.976902 -0.398795 -0.489383 14 6 0 -0.780948 -2.493058 -0.912049 15 6 0 0.495676 -1.356679 0.897391 16 6 0 -3.934028 -0.757208 0.457721 17 6 0 -3.423587 -0.245667 -1.802499 18 6 0 2.664841 -0.936513 1.069395 19 6 0 -5.270652 -0.959308 0.161982 20 6 0 -4.756611 -0.439916 -2.153047 21 6 0 -3.293458 2.441139 1.410230 22 6 0 2.410084 -1.179622 2.391556 23 6 0 -5.655606 -0.793365 -1.159899 24 6 0 3.969115 -0.574430 0.483279 25 6 0 -2.982675 3.607687 -0.296130 26 6 0 5.153930 -0.668107 1.225145 27 6 0 4.027179 -0.127005 -0.842679 28 6 0 6.370074 -0.314349 0.662820 29 6 0 5.239193 0.227733 -1.415806 30 6 0 6.414204 0.136031 -0.662029 31 6 0 7.674181 0.502000 -1.251073 32 1 0 -1.523726 -1.975486 1.049594 33 1 0 -0.333105 1.138577 1.117522 34 1 0 -1.706380 0.406860 1.987929 35 1 0 -0.117203 -2.072696 -1.668197 36 1 0 -1.769035 -2.648680 -1.351121 37 1 0 -0.384595 -3.459340 -0.593056 38 1 0 -1.019283 1.235579 -1.346977 39 1 0 -2.698144 0.024322 -2.560902 40 1 0 -5.980151 -1.232932 0.932595 41 1 0 -5.100888 -0.322023 -3.173272 42 1 0 -3.660528 1.989051 2.321173 43 1 0 3.088545 -1.148528 3.231064 44 1 0 -3.105010 4.364406 -1.057514 45 1 0 5.132290 -1.031886 2.246734 46 1 0 3.108878 -0.059832 -1.414084 47 1 0 7.285557 -0.389916 1.238601 48 1 0 5.282058 0.576330 -2.441561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732999 4.679089 0.000000 4 O 4.536153 4.239744 6.294795 0.000000 5 N 4.972939 3.358168 6.047878 2.988013 0.000000 6 N 2.561388 5.337235 8.681419 3.079809 4.867974 7 N 5.886518 4.483302 6.304545 2.865533 1.348881 8 N 7.040632 4.496599 5.884308 4.818471 2.186739 9 N 9.346851 12.837517 15.734766 9.499763 11.231113 10 C 3.803258 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349568 2.386459 3.818174 12 C 3.568450 2.873869 6.370753 2.405652 1.450408 13 C 4.986779 2.364070 4.129026 2.416388 2.827550 14 C 3.954430 4.152853 6.369632 2.809241 5.007366 15 C 1.745486 4.159753 7.817687 2.984172 4.305177 16 C 5.219134 1.352134 3.584909 3.725481 3.279759 17 C 6.216643 3.612307 3.610541 2.754133 3.638396 18 C 2.535674 6.253773 9.939946 4.325977 5.685692 19 C 6.529114 2.337405 2.342309 4.862134 4.316474 20 C 7.368811 4.107621 2.351941 4.143652 4.597839 21 C 5.815142 3.378827 5.777995 4.225755 1.341996 22 C 1.715946 6.003184 10.123842 5.050715 5.824222 23 C 7.474328 3.588939 1.339634 4.991888 4.855147 24 C 3.982022 7.633951 11.094540 5.128272 6.686187 25 C 7.007675 4.991200 6.177032 4.081133 2.086265 26 C 4.701167 8.725065 12.399305 6.498730 7.830333 27 C 4.971838 8.047443 11.021925 4.846451 6.771975 28 C 6.076209 9.999013 13.500723 7.426575 8.871988 29 C 6.289646 9.411717 12.242454 6.027471 7.950342 30 C 6.757451 10.306439 13.428884 7.223422 8.924563 31 C 8.191464 11.705081 14.694257 8.461675 10.185118 32 H 2.791066 2.394230 6.061523 3.303416 4.044077 33 H 3.269998 3.867565 7.411383 2.534287 2.078944 34 H 3.209289 2.280917 6.431638 3.349235 2.061067 35 H 4.397429 4.980284 6.914936 2.501690 5.187875 36 H 4.821213 3.973572 5.437029 3.109090 5.134316 37 H 3.894858 4.690130 7.066026 3.832064 5.915816 38 H 5.159956 4.537410 6.326984 0.973331 2.546998 39 H 6.416324 4.488973 4.495267 2.346421 3.915076 40 H 6.945640 2.580626 2.607604 5.831930 4.984154 41 H 8.321793 5.190506 2.589462 4.773544 5.430023 42 H 5.669830 2.958610 5.834415 4.872418 2.128915 43 H 2.452486 6.808992 11.083059 6.082797 6.621415 44 H 7.964800 5.990659 6.595634 4.684769 3.126947 45 H 4.427670 8.699779 12.636815 6.990900 8.063995 46 H 4.900799 7.421498 10.094469 3.914624 6.097297 47 H 6.778662 10.862126 14.497750 8.467739 9.786863 48 H 7.115442 9.888851 12.361820 6.193062 8.263481 6 7 8 9 10 6 N 0.000000 7 N 5.219711 0.000000 8 N 7.042056 2.254249 0.000000 9 N 7.613454 10.939076 13.026972 0.000000 10 C 3.209962 2.970128 4.411982 10.365801 0.000000 11 C 2.487135 4.469433 5.834297 10.043276 1.555769 12 C 3.580997 2.426867 3.601457 10.440310 1.547696 13 C 4.646235 3.295236 4.151505 11.791654 1.531797 14 C 2.990742 5.401146 6.896869 10.057740 2.546040 15 C 1.295568 4.944872 6.472712 8.867892 2.533825 16 C 5.512204 4.080343 4.239037 12.903984 2.561977 17 C 5.450281 3.625342 4.532008 12.157360 2.550762 18 C 1.380407 6.091735 7.842398 6.862884 4.402041 19 C 6.838116 4.971766 4.699928 14.195374 3.854832 20 C 6.787466 4.593972 4.967199 13.508902 3.841881 21 C 6.092445 2.198800 1.321992 12.494261 3.526306 22 C 2.315318 6.488855 7.938744 7.763512 4.758424 23 C 7.360702 5.161074 5.025295 14.443272 4.321192 24 C 2.459640 6.863771 8.776994 5.388012 5.521757 25 C 6.526645 1.322102 1.355286 12.089895 4.072606 26 C 3.738949 8.063252 9.888763 4.831451 6.811537 27 C 2.839512 6.681058 8.776490 4.833391 5.579568 28 C 4.876649 8.952085 10.866425 3.508777 7.915592 29 C 4.223789 7.725725 9.861640 3.509797 6.879815 30 C 5.069495 8.800568 10.853460 2.596070 7.944404 31 C 6.473674 9.958365 12.036841 1.157859 9.274095 32 H 3.328335 4.935356 5.914352 10.939701 2.141182 33 H 3.021849 2.719779 4.205538 9.465198 2.158579 34 H 3.983151 3.302077 3.914872 11.045158 2.200461 35 H 2.745700 5.332776 7.092704 9.261819 2.808155 36 H 4.029909 5.488412 6.788946 11.017050 2.767009 37 H 3.216621 6.408053 7.849737 10.085638 3.494074 38 H 3.793315 2.056059 4.155111 9.725304 1.936520 39 H 5.212226 3.584641 4.916221 11.443647 2.722620 40 H 7.580828 5.773866 5.178968 15.045201 4.715652 41 H 7.524702 5.210715 5.614617 13.910563 4.717539 42 H 6.390479 3.226154 2.154151 13.049788 3.916038 43 H 3.357917 7.318843 8.664984 7.727035 5.768925 44 H 7.261526 2.101835 2.150317 12.339662 4.910945 45 H 4.091761 8.458409 10.125646 5.636079 7.098653 46 H 2.465321 5.913177 8.071501 5.653778 4.793285 47 H 5.842037 9.910693 11.762666 3.486958 8.898063 48 H 4.859236 7.871059 10.070513 3.488244 7.212905 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901053 3.063788 0.000000 15 C 1.507279 2.885019 3.859985 2.489016 0.000000 16 C 3.168959 3.064412 1.393397 3.851150 4.491654 17 C 3.545279 3.662694 1.395439 3.581509 4.887165 18 C 3.670316 4.413619 5.877771 4.268773 2.216168 19 C 4.441956 4.372845 2.449437 4.864501 5.826600 20 C 4.719829 4.818153 2.436562 4.643421 6.142650 21 C 4.797959 2.528503 3.431321 6.004330 5.389245 22 C 3.914220 4.497971 6.158662 4.777197 2.434920 23 C 5.055966 5.075965 2.789396 5.168430 6.510610 24 C 4.938171 5.557726 7.015987 5.309536 3.584436 25 C 5.598200 3.472858 4.011144 6.515063 6.178054 26 C 6.158345 6.705456 8.313998 6.566645 4.720263 27 C 5.220266 5.804025 7.018251 5.359208 4.124495 28 C 7.352374 7.842389 9.418104 7.639641 5.970765 29 C 6.583373 7.084596 8.291864 6.625600 5.510190 30 C 7.534129 8.006971 9.407907 7.664518 6.299916 31 C 8.917970 9.344165 10.716212 8.976332 7.720203 32 H 1.095212 2.810901 2.639342 2.160474 2.117563 33 H 2.858853 1.092818 3.454753 4.184315 2.638492 34 H 2.721007 1.089966 2.898340 4.204262 3.024631 35 H 2.159029 4.166124 3.517020 1.090422 2.733230 36 H 2.170125 4.240025 2.695092 1.092390 3.442962 37 H 2.162588 4.697374 4.012199 1.092042 2.723507 38 H 3.226430 2.446554 2.690524 3.761475 3.748612 39 H 3.728869 3.918103 2.132587 3.568130 4.905858 40 H 5.161327 5.044252 3.425975 5.658828 6.477105 41 H 5.600214 5.738208 3.423518 5.337452 6.997310 42 H 4.941254 2.861602 3.750783 6.231774 5.522237 43 H 4.949314 5.355847 7.154961 5.826330 3.494613 44 H 6.457985 4.455883 4.798673 7.242045 7.036860 45 H 6.334386 6.879554 8.581733 6.861438 4.839877 46 H 4.573016 5.191690 6.164956 4.615557 3.722036 47 H 8.290731 8.752522 10.406924 8.609123 6.866843 48 H 7.054407 7.519939 8.542382 6.965672 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767127 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391966 8.106090 2.427626 0.000000 21 C 3.398092 4.190166 6.857552 4.126798 4.810223 22 C 6.645744 7.245281 1.368252 8.000827 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905297 7.744993 1.475048 9.253359 9.116282 25 C 4.530527 4.160756 7.376235 5.128563 4.793546 26 C 9.120738 9.105980 2.508358 10.482701 10.472968 27 C 8.091293 7.513272 2.483404 9.388916 8.886504 28 C 10.315654 10.099422 3.779041 11.669333 11.478153 29 C 9.414255 8.684319 3.762842 10.693705 10.045166 30 C 10.446895 9.911029 4.266837 11.764974 11.284589 31 C 11.800683 11.136586 5.705032 13.103468 12.499014 32 H 2.764791 3.838774 4.315548 3.982452 4.802753 33 H 4.122619 4.471435 3.646367 5.449179 5.723256 34 H 2.942619 4.212117 4.664325 4.231374 5.212352 35 H 4.562695 3.779980 4.065107 5.580970 4.942181 36 H 3.396582 2.952247 5.333823 4.171904 3.800966 37 H 4.583025 4.585403 4.292722 5.540198 5.537601 38 H 3.965334 2.860467 4.912189 5.016835 4.174285 39 H 3.354144 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330044 4.696251 7.080690 3.993422 5.207679 43 H 7.560496 8.280083 2.212981 8.906809 9.541344 44 H 5.405010 4.680733 8.118784 5.875296 5.197065 45 H 9.245223 9.498288 2.735604 10.610027 10.839690 46 H 7.320690 6.546640 2.670843 8.573772 7.909263 47 H 11.252722 11.133502 4.656008 12.615137 12.510778 48 H 9.752968 8.767687 4.633069 10.977081 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758921 8.821416 0.000000 24 C 7.918198 2.537392 9.766433 0.000000 25 C 2.090236 7.695703 5.221104 8.150151 0.000000 26 C 9.003334 3.025038 11.070239 1.401045 9.316707 27 C 8.078532 3.766070 9.710870 1.400616 7.961451 28 C 10.076467 4.406672 12.172459 2.421670 10.187044 29 C 9.256985 4.947779 10.945536 2.421381 8.959736 30 C 10.190509 5.204643 12.115773 2.791943 10.024351 31 C 11.451284 6.618711 13.392890 4.230154 11.141176 32 H 4.771644 4.231917 4.832360 5.696926 5.925482 33 H 3.247465 3.810814 6.103119 4.673944 3.887819 34 H 2.644020 4.430024 5.190929 5.952994 4.134144 35 H 6.319811 4.864808 5.706922 4.855064 6.508475 36 H 5.987920 5.799206 4.310939 6.371334 6.459727 37 H 6.876794 4.681373 5.933994 5.332540 7.535321 38 H 3.771928 5.618753 5.064297 5.613384 3.253627 39 H 4.686715 7.215976 3.373129 7.353766 4.248607 40 H 4.576598 8.516304 2.162656 9.981152 5.824622 41 H 5.648926 9.387092 2.140922 9.782588 5.311064 42 H 1.081176 6.848195 4.882626 8.255952 3.151150 43 H 7.545270 1.079838 9.791163 2.941991 8.480707 44 H 3.134362 8.546847 5.754878 8.764096 1.080414 45 H 9.151769 2.730057 11.315509 2.161485 9.687335 46 H 7.431117 4.028044 8.798798 2.145881 7.197745 47 H 10.952619 5.071802 13.167736 3.406368 11.125323 48 H 9.584011 5.889875 11.097351 3.406282 9.060784 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148995 8.075956 7.527911 8.390405 33 H 5.777823 4.945317 6.873890 6.188529 7.049686 34 H 6.985789 6.416467 8.216153 7.736826 8.546315 35 H 6.174880 4.652215 7.114084 5.834951 6.967792 36 H 7.647696 6.341408 8.703457 7.575829 8.671497 37 H 6.463133 5.534485 7.556041 6.774837 7.691236 38 H 6.953300 5.251450 7.813076 6.339480 7.545520 39 H 8.744637 6.942994 9.630144 8.022090 9.308764 40 H 11.152235 10.223567 12.387277 11.555181 12.571273 41 H 11.163652 9.422914 12.095397 10.502770 11.794638 42 H 9.271269 8.578374 10.424432 9.811844 10.669274 43 H 2.918960 4.303478 4.249725 5.302148 5.278851 44 H 9.937142 8.431313 10.706424 9.320201 10.423578 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374492 3.334604 0.000000 34 H 9.924471 2.566983 1.782948 0.000000 35 H 8.216370 3.061723 4.256656 4.694777 0.000000 36 H 9.955457 2.505355 4.743354 4.526533 1.777876 37 H 9.003837 2.489526 4.906075 4.832814 1.774883 38 H 8.724887 4.038435 2.560078 3.504351 3.444069 39 H 10.465609 4.291174 4.512845 4.671380 3.443205 40 H 13.936254 4.519380 6.127591 4.697633 6.468653 41 H 12.945125 5.776039 6.578451 6.220285 5.492469 42 H 11.976974 4.679785 3.639207 2.536351 6.705819 43 H 6.621318 5.168725 4.626619 5.191909 5.927366 44 H 11.451926 6.865463 4.777050 5.185851 7.122935 45 H 4.587884 6.828329 5.988036 6.993167 6.630773 46 H 4.602633 5.585737 4.437618 5.914237 3.811009 47 H 2.673017 8.952833 7.771419 9.058216 8.129088 48 H 2.673021 8.063413 6.671824 8.275709 6.063617 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955960 4.797238 0.000000 39 H 3.077621 4.621777 2.399861 0.000000 40 H 4.995318 6.212467 5.991678 4.955479 0.000000 41 H 4.453629 6.224443 4.735080 2.503623 4.296628 42 H 6.210639 6.993528 4.582491 5.349860 4.205944 43 H 6.844191 5.659191 6.596717 8.270926 9.355818 44 H 7.145237 8.296226 3.771419 4.611078 6.599784 45 H 7.949017 6.662805 7.476497 9.249035 11.191681 46 H 5.522692 4.943186 4.327159 5.919778 9.460101 47 H 9.684746 8.462125 8.848604 10.690280 13.295988 48 H 7.829920 7.198233 6.429589 8.000161 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132262 0.000000 43 H 10.429067 7.498153 0.000000 44 H 5.515667 4.167306 9.335120 0.000000 45 H 11.601651 9.297594 2.271432 10.387066 0.000000 46 H 8.400223 7.998433 4.771065 7.636323 4.294261 47 H 13.148887 11.253809 4.707473 11.655024 2.462725 48 H 10.447392 10.229822 6.321811 9.306342 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4476906527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2974 286. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000581 -0.000003702 -0.000001958 2 9 0.000000415 -0.000002398 -0.000000445 3 9 0.000000017 0.000001213 -0.000000272 4 8 -0.000000228 0.000001732 0.000000706 5 7 -0.000000602 -0.000001085 0.000002548 6 7 0.000000065 -0.000000512 -0.000001153 7 7 0.000000326 0.000000421 0.000003632 8 7 -0.000000072 -0.000001668 0.000005200 9 7 -0.000000395 0.000002656 0.000000174 10 6 -0.000000119 0.000000100 -0.000000224 11 6 0.000000236 -0.000000411 -0.000001763 12 6 -0.000000069 -0.000001391 0.000001104 13 6 -0.000000018 0.000000352 0.000000091 14 6 0.000000057 0.000000963 -0.000002835 15 6 -0.000000010 -0.000000568 -0.000001489 16 6 0.000000196 -0.000000907 -0.000000671 17 6 -0.000000194 0.000001912 0.000000264 18 6 0.000000517 -0.000001212 -0.000001175 19 6 0.000000073 -0.000000617 -0.000000451 20 6 -0.000000089 0.000002194 0.000000117 21 6 -0.000000109 -0.000001560 0.000003671 22 6 0.000000227 -0.000002253 -0.000001684 23 6 -0.000000294 0.000000985 -0.000000263 24 6 0.000000230 -0.000000442 -0.000001004 25 6 -0.000000275 -0.000000344 0.000004684 26 6 0.000000033 -0.000000992 -0.000001423 27 6 0.000000048 0.000001320 -0.000000491 28 6 -0.000000063 -0.000000396 -0.000000920 29 6 -0.000000273 0.000002057 -0.000000141 30 6 -0.000000195 0.000001312 -0.000000549 31 6 0.000000043 0.000002171 -0.000000241 32 1 0.000000200 -0.000001450 -0.000002018 33 1 0.000000025 -0.000001326 0.000001477 34 1 0.000000144 -0.000002567 0.000000869 35 1 -0.000000070 0.000001987 -0.000002320 36 1 0.000000013 0.000001455 -0.000002930 37 1 0.000000184 0.000000638 -0.000004042 38 1 -0.000000219 0.000001491 0.000001750 39 1 -0.000000373 0.000002872 0.000000474 40 1 0.000000180 -0.000001626 -0.000000730 41 1 -0.000000351 0.000003428 0.000000297 42 1 0.000000136 -0.000003080 0.000002843 43 1 0.000000455 -0.000003719 -0.000001611 44 1 -0.000000475 0.000001032 0.000005722 45 1 0.000000334 -0.000002344 -0.000001592 46 1 -0.000000162 0.000001919 -0.000000309 47 1 0.000000205 -0.000000959 -0.000001140 48 1 -0.000000283 0.000003320 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005722 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000112 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= -2.91D-11 DEPred=-4.45D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.10134621D-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= 2.52095633D-03 Quartic linear search produced a step of -0.29340. Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.323429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560149 2.612005 2 9 0 -3.552206 -0.911030 1.745668 3 9 0 -6.943081 -0.983035 -1.477786 4 8 0 -0.785011 0.298116 -1.230239 5 7 0 -2.192971 2.003644 0.779001 6 7 0 1.566530 -1.041463 0.239808 7 7 0 -1.985855 2.739941 -0.332057 8 7 0 -3.815925 3.469119 0.763746 9 7 0 8.688768 0.796616 -1.724846 10 6 0 -1.505400 -0.183552 -0.122294 11 6 0 -0.868998 -1.543438 0.285287 12 6 0 -1.379007 0.831671 1.039045 13 6 0 -2.976902 -0.398791 -0.489384 14 6 0 -0.780946 -2.493049 -0.912052 15 6 0 0.495677 -1.356671 0.897391 16 6 0 -3.934027 -0.757212 0.457716 17 6 0 -3.423586 -0.245662 -1.802501 18 6 0 2.664843 -0.936507 1.069396 19 6 0 -5.270650 -0.959319 0.161976 20 6 0 -4.756608 -0.439918 -2.153052 21 6 0 -3.293464 2.441140 1.410242 22 6 0 2.410083 -1.179611 2.391558 23 6 0 -5.655603 -0.793375 -1.159906 24 6 0 3.969118 -0.574430 0.483279 25 6 0 -2.982689 3.607688 -0.296120 26 6 0 5.153931 -0.668100 1.225147 27 6 0 4.027184 -0.127015 -0.842683 28 6 0 6.370077 -0.314348 0.662820 29 6 0 5.239199 0.227716 -1.415812 30 6 0 6.414209 0.136020 -0.662032 31 6 0 7.674188 0.501981 -1.251079 32 1 0 -1.523725 -1.975480 1.049592 33 1 0 -0.333112 1.138585 1.117526 34 1 0 -1.706385 0.406860 1.987931 35 1 0 -0.117201 -2.072686 -1.668199 36 1 0 -1.769032 -2.648672 -1.351124 37 1 0 -0.384593 -3.459331 -0.593059 38 1 0 -1.019286 1.235593 -1.346970 39 1 0 -2.698144 0.024331 -2.560902 40 1 0 -5.980148 -1.232949 0.932587 41 1 0 -5.100884 -0.322026 -3.173277 42 1 0 -3.660531 1.989051 2.321186 43 1 0 3.088544 -1.148515 3.231065 44 1 0 -3.105028 4.364406 -1.057503 45 1 0 5.132290 -1.031869 2.246740 46 1 0 3.108884 -0.059848 -1.414090 47 1 0 7.285558 -0.389911 1.238604 48 1 0 5.282066 0.576303 -2.441570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732998 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972941 3.358167 6.047883 2.988012 0.000000 6 N 2.561388 5.337235 8.681418 3.079814 4.867982 7 N 5.886519 4.483300 6.304549 2.865530 1.348881 8 N 7.040632 4.496601 5.884322 4.818471 2.186739 9 N 9.346851 12.837521 15.734767 9.499770 11.231136 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119657 6.349564 2.386460 3.818174 12 C 3.568452 2.873868 6.370755 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954430 4.152847 6.369624 2.809246 5.007367 15 C 1.745487 4.159751 7.817685 2.984174 4.305179 16 C 5.219134 1.352134 3.584909 3.725481 3.279760 17 C 6.216644 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253774 9.939945 4.325981 5.685699 19 C 6.529113 2.337405 2.342309 4.862135 4.316477 20 C 7.368811 4.107621 2.351941 4.143653 4.597843 21 C 5.815142 3.378832 5.778009 4.225757 1.341996 22 C 1.715946 6.003183 10.123841 5.050714 5.824222 23 C 7.474328 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633953 11.094540 5.128277 6.686199 25 C 7.007676 4.991198 6.177036 4.081131 2.086264 26 C 4.701167 8.725066 12.399304 6.498733 7.830341 27 C 4.971839 8.047447 11.021926 4.846459 6.771994 28 C 6.076209 9.999014 13.500723 7.426579 8.872000 29 C 6.289647 9.411721 12.242455 6.027479 7.950363 30 C 6.757451 10.306442 13.428884 7.223427 8.924581 31 C 8.191465 11.705085 14.694259 8.461681 10.185139 32 H 2.791066 2.394225 6.061519 3.303417 4.044075 33 H 3.270001 3.867564 7.411384 2.534285 2.078943 34 H 3.209290 2.280917 6.431640 3.349234 2.061067 35 H 4.397430 4.980280 6.914929 2.501696 5.187877 36 H 4.821214 3.973567 5.437019 3.109095 5.134316 37 H 3.894858 4.690124 7.066014 3.832068 5.915816 38 H 5.159957 4.537409 6.326988 0.973331 2.546996 39 H 6.416326 4.488972 4.495267 2.346423 3.915077 40 H 6.945639 2.580627 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773545 5.430028 42 H 5.669830 2.958618 5.834434 4.872421 2.128915 43 H 2.452486 6.808991 11.083058 6.082796 6.621415 44 H 7.964802 5.990656 6.595636 4.684765 3.126946 45 H 4.427670 8.699779 12.636815 6.990901 8.063998 46 H 4.900799 7.421502 10.094470 3.914634 6.097320 47 H 6.778662 10.862127 14.497750 8.467742 9.786872 48 H 7.115443 9.888856 12.361822 6.193072 8.263508 6 7 8 9 10 6 N 0.000000 7 N 5.219721 0.000000 8 N 7.042064 2.254249 0.000000 9 N 7.613453 10.939102 13.026998 0.000000 10 C 3.209966 2.970126 4.411983 10.365807 0.000000 11 C 2.487135 4.469431 5.834297 10.043275 1.555770 12 C 3.581004 2.426866 3.601457 10.440326 1.547696 13 C 4.646237 3.295234 4.151508 11.791659 1.531796 14 C 2.990740 5.401146 6.896871 10.057734 2.546041 15 C 1.295568 4.944874 6.472713 8.867892 2.533827 16 C 5.512205 4.080342 4.239042 12.903988 2.561977 17 C 5.450283 3.625342 4.532014 12.157364 2.550762 18 C 1.380407 6.091743 7.842404 6.862884 4.402045 19 C 6.838116 4.971767 4.699937 14.195377 3.854831 20 C 6.787467 4.593974 4.967209 13.508904 3.841881 21 C 6.092453 2.198801 1.321991 12.494283 3.526308 22 C 2.315317 6.488855 7.938742 7.763512 4.758424 23 C 7.360702 5.161076 5.025307 14.443275 4.321192 24 C 2.459640 6.863784 8.777006 5.388012 5.521762 25 C 6.526654 1.322102 1.355286 12.089925 4.072604 26 C 3.738949 8.063261 9.888770 4.831451 6.811540 27 C 2.839511 6.681080 8.776512 4.833390 5.579574 28 C 4.876649 8.952098 10.866436 3.508777 7.915596 29 C 4.223789 7.725750 9.861665 3.509797 6.879822 30 C 5.069495 8.800589 10.853480 2.596070 7.944410 31 C 6.473674 9.958389 12.036865 1.157859 9.274101 32 H 3.328334 4.935353 5.914351 10.939699 2.141182 33 H 3.021859 2.719778 4.205536 9.465217 2.158579 34 H 3.983157 3.302077 3.914871 11.045171 2.200462 35 H 2.745698 5.332778 7.092708 9.261813 2.808157 36 H 4.029908 5.488411 6.788947 11.017044 2.767009 37 H 3.216618 6.408053 7.849738 10.085628 3.494075 38 H 3.793322 2.056056 4.155111 9.725317 1.936520 39 H 5.212229 3.584640 4.916227 11.443651 2.722620 40 H 7.580828 5.773868 5.178977 15.045204 4.715652 41 H 7.524702 5.210718 5.614629 13.910565 4.717539 42 H 6.390486 3.226154 2.154151 13.049806 3.916042 43 H 3.357917 7.318842 8.664980 7.727037 5.768925 44 H 7.261535 2.101835 2.150317 12.339696 4.910942 45 H 4.091762 8.458412 10.125646 5.636079 7.098655 46 H 2.465320 5.913204 8.071527 5.653778 4.793293 47 H 5.842037 9.910704 11.762675 3.486958 8.898066 48 H 4.859235 7.871090 10.070544 3.488244 7.212913 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851144 4.491652 17 C 3.545279 3.662695 1.395439 3.581507 4.887165 18 C 3.670316 4.413626 5.877774 4.268773 2.216169 19 C 4.441952 4.372846 2.449437 4.864494 5.826598 20 C 4.719827 4.818154 2.436562 4.643416 6.142649 21 C 4.797960 2.528503 3.431327 6.004333 5.389247 22 C 3.914220 4.497971 6.158662 4.777199 2.434920 23 C 5.055963 5.075966 2.789396 5.168423 6.510608 24 C 4.938172 5.557736 7.015990 5.309534 3.584436 25 C 5.598198 3.472857 4.011142 6.515062 6.178055 26 C 6.158346 6.705462 8.314000 6.566645 4.720263 27 C 5.220265 5.804040 7.018256 5.359202 4.124495 28 C 7.352374 7.842398 9.418106 7.639640 5.970765 29 C 6.583372 7.084612 8.291869 6.625593 5.510190 30 C 7.534128 8.006984 9.407911 7.664513 6.299916 31 C 8.917970 9.344180 10.716216 8.976326 7.720203 32 H 1.095212 2.810899 2.639341 2.160473 2.117563 33 H 2.858853 1.092818 3.454752 4.184317 2.638495 34 H 2.721007 1.089966 2.898341 4.204261 3.024632 35 H 2.159029 4.166126 3.517018 1.090422 2.733230 36 H 2.170126 4.240025 2.695090 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723508 38 H 3.226432 2.446552 2.690525 3.761479 3.748614 39 H 3.728869 3.918104 2.132587 3.568130 4.905859 40 H 5.161323 5.044253 3.425975 5.658820 6.477102 41 H 5.600212 5.738209 3.423518 5.337447 6.997308 42 H 4.941257 2.861602 3.750792 6.231778 5.522238 43 H 4.949314 5.355847 7.154961 5.826333 3.494614 44 H 6.457983 4.455882 4.798669 7.242044 7.036861 45 H 6.334387 6.879556 8.581735 6.861442 4.839878 46 H 4.573014 5.191708 6.164962 4.615548 3.722035 47 H 8.290731 8.752529 10.406926 8.609123 6.866844 48 H 7.054405 7.519959 8.542388 6.965663 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190174 6.857558 4.126809 4.810234 22 C 6.645743 7.245280 1.368252 8.000826 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905299 7.744995 1.475048 9.253360 9.116283 25 C 4.530526 4.160755 7.376243 5.128564 4.793547 26 C 9.120739 9.105982 2.508358 10.482701 10.472969 27 C 8.091296 7.513276 2.483404 9.388918 8.886506 28 C 10.315656 10.099424 3.779040 11.669334 11.478154 29 C 9.414258 8.684323 3.762842 10.693708 10.045169 30 C 10.446898 9.911032 4.266837 11.764976 11.284591 31 C 11.800686 11.136590 5.705032 13.103471 12.499017 32 H 2.764788 3.838773 4.315548 3.982448 4.802750 33 H 4.122619 4.471435 3.646376 5.449179 5.723257 34 H 2.942620 4.212118 4.664330 4.231376 5.212354 35 H 4.562691 3.779978 4.065107 5.580964 4.942177 36 H 3.396575 2.952244 5.333824 4.171895 3.800959 37 H 4.583019 4.585401 4.292721 5.540189 5.537594 38 H 3.965335 2.860469 4.912194 5.016836 4.174288 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330057 4.696262 7.080694 3.993439 5.207694 43 H 7.560495 8.280083 2.212981 8.906808 9.541343 44 H 5.405008 4.680730 8.118793 5.875295 5.197064 45 H 9.245223 9.498289 2.735604 10.610027 10.839690 46 H 7.320694 6.546645 2.670843 8.573775 7.909265 47 H 11.252724 11.133504 4.656008 12.615138 12.510779 48 H 9.752973 8.767692 4.633069 10.977085 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826659 0.000000 23 C 4.758934 8.821415 0.000000 24 C 7.918208 2.537392 9.766434 0.000000 25 C 2.090236 7.695703 5.221106 8.150165 0.000000 26 C 9.003339 3.025038 11.070239 1.401045 9.316717 27 C 8.078551 3.766071 9.710872 1.400616 7.961474 28 C 10.076477 4.406672 12.172459 2.421670 10.187059 29 C 9.257006 4.947780 10.945539 2.421381 8.959764 30 C 10.190526 5.204644 12.115775 2.791943 10.024374 31 C 11.451304 6.618712 13.392893 4.230154 11.141203 32 H 4.771644 4.231917 4.832356 5.696926 5.925478 33 H 3.247464 3.810814 6.103120 4.673956 3.887818 34 H 2.644020 4.430024 5.190931 5.953002 4.134143 35 H 6.319816 4.864809 5.706916 4.855062 6.508477 36 H 5.987923 5.799208 4.310930 6.371332 6.459724 37 H 6.876795 4.681376 5.933985 5.332537 7.535319 38 H 3.771929 5.618752 5.064300 5.613392 3.253624 39 H 4.686722 7.215977 3.373129 7.353769 4.248605 40 H 4.576609 8.516303 2.162656 9.981152 5.824624 41 H 5.648938 9.387091 2.140922 9.782589 5.311067 42 H 1.081176 6.848192 4.882643 8.255960 3.151150 43 H 7.545267 1.079838 9.791162 2.941992 8.480706 44 H 3.134362 8.546847 5.754879 8.764111 1.080414 45 H 9.151768 2.730057 11.315509 2.161485 9.687338 46 H 7.431141 4.028044 8.798801 2.145881 7.197773 47 H 10.952626 5.071803 13.167736 3.406368 11.125335 48 H 9.584038 5.889876 11.097354 3.406282 9.060818 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148993 8.075955 7.527910 8.390404 33 H 5.777831 4.945336 6.873901 6.188548 7.049702 34 H 6.985794 6.416480 8.216160 7.736840 8.546327 35 H 6.174880 4.652208 7.114083 5.834943 6.967788 36 H 7.647696 6.341403 8.703456 7.575823 8.671493 37 H 6.463133 5.534475 7.556038 6.774826 7.691229 38 H 6.953305 5.251464 7.813083 6.339495 7.545532 39 H 8.744639 6.942998 9.630146 8.022095 9.308767 40 H 11.152235 10.223569 12.387278 11.555183 12.571275 41 H 11.163653 9.422915 12.095398 10.502772 11.794640 42 H 9.271273 8.578390 10.424439 9.811862 10.669288 43 H 2.918960 4.303479 4.249726 5.302150 5.278853 44 H 9.937154 8.431339 10.706441 9.320232 10.423604 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374509 3.334603 0.000000 34 H 9.924484 2.566981 1.782948 0.000000 35 H 8.216364 3.061722 4.256658 4.694778 0.000000 36 H 9.955452 2.505355 4.743355 4.526532 1.777876 37 H 9.003828 2.489526 4.906076 4.832813 1.774883 38 H 8.724900 4.038435 2.560076 3.504350 3.444075 39 H 10.465613 4.291174 4.512845 4.671381 3.443206 40 H 13.936257 4.519375 6.127592 4.697635 6.468647 41 H 12.945127 5.776037 6.578452 6.220287 5.492465 42 H 11.976991 4.679786 3.639204 2.536351 6.705824 43 H 6.621320 5.168725 4.626619 5.191909 5.927367 44 H 11.451956 6.865459 4.777049 5.185850 7.122936 45 H 4.587884 6.828331 5.988039 6.993168 6.630777 46 H 4.602633 5.585735 4.437641 5.914252 3.810998 47 H 2.673017 8.952833 7.771428 9.058221 8.129088 48 H 2.673021 8.063411 6.671847 8.275725 6.063607 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797242 0.000000 39 H 3.077622 4.621778 2.399864 0.000000 40 H 4.995308 6.212456 5.991680 4.955479 0.000000 41 H 4.453623 6.224437 4.735084 2.503623 4.296627 42 H 6.210644 6.993530 4.582493 5.349869 4.205961 43 H 6.844193 5.659194 6.596715 8.270926 9.355816 44 H 7.145233 8.296225 3.771417 4.611075 6.599784 45 H 7.949021 6.662809 7.476499 9.249037 11.191680 46 H 5.522684 4.943172 4.327177 5.919783 9.460103 47 H 9.684746 8.462124 8.848610 10.690283 13.295989 48 H 7.829911 7.198218 6.429607 8.000166 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132277 0.000000 43 H 10.429066 7.498147 0.000000 44 H 5.515668 4.167306 9.335119 0.000000 45 H 11.601652 9.297592 2.271431 10.387070 0.000000 46 H 8.400224 7.998453 4.771067 7.636353 4.294261 47 H 13.148888 11.253813 4.707474 11.655038 2.462725 48 H 10.447394 10.229845 6.321813 9.306380 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470868197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000351 -0.000002859 -0.000001880 2 9 0.000000254 -0.000002395 -0.000000595 3 9 -0.000000124 0.000001263 -0.000000291 4 8 -0.000000132 0.000001340 0.000000558 5 7 -0.000000048 -0.000001190 0.000002912 6 7 0.000000096 0.000000037 -0.000001335 7 7 -0.000000508 0.000000005 0.000003537 8 7 -0.000000360 -0.000001433 0.000004525 9 7 -0.000000251 0.000002774 0.000000115 10 6 -0.000000008 0.000000024 0.000000089 11 6 0.000000161 -0.000000439 -0.000001709 12 6 0.000000105 -0.000001413 0.000001352 13 6 -0.000000005 0.000000353 -0.000000096 14 6 0.000000067 0.000001046 -0.000002813 15 6 0.000000183 -0.000001300 -0.000001517 16 6 0.000000091 -0.000000891 -0.000000334 17 6 -0.000000141 0.000001861 0.000000234 18 6 0.000000163 -0.000001027 -0.000001288 19 6 0.000000088 -0.000000611 -0.000000441 20 6 -0.000000248 0.000002223 0.000000107 21 6 0.000000128 -0.000001911 0.000003478 22 6 0.000000396 -0.000003011 -0.000001641 23 6 -0.000000035 0.000000942 -0.000000232 24 6 0.000000082 -0.000000325 -0.000001054 25 6 -0.000000118 0.000000516 0.000005040 26 6 0.000000191 -0.000001061 -0.000001264 27 6 -0.000000059 0.000001253 -0.000000519 28 6 0.000000113 -0.000000334 -0.000001096 29 6 -0.000000087 0.000002118 -0.000000147 30 6 -0.000000039 0.000001299 -0.000000449 31 6 -0.000000336 0.000002009 -0.000000070 32 1 0.000000260 -0.000001397 -0.000002092 33 1 0.000000055 -0.000001407 0.000001553 34 1 0.000000189 -0.000002567 0.000000799 35 1 -0.000000034 0.000002001 -0.000002404 36 1 0.000000043 0.000001475 -0.000002902 37 1 0.000000200 0.000000673 -0.000004037 38 1 -0.000000271 0.000001524 0.000001729 39 1 -0.000000295 0.000002885 0.000000440 40 1 0.000000189 -0.000001602 -0.000000710 41 1 -0.000000331 0.000003443 0.000000301 42 1 0.000000099 -0.000003137 0.000002922 43 1 0.000000451 -0.000003751 -0.000001618 44 1 -0.000000476 0.000001013 0.000005751 45 1 0.000000322 -0.000002370 -0.000001689 46 1 -0.000000173 0.000001967 -0.000000298 47 1 0.000000144 -0.000000985 -0.000001174 48 1 -0.000000342 0.000003369 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005751 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 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= 5.18D-11 DEPred=-2.32D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.26604760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.747648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560152 2.612006 2 9 0 -3.552205 -0.911019 1.745673 3 9 0 -6.943085 -0.983024 -1.477777 4 8 0 -0.785011 0.298106 -1.230243 5 7 0 -2.192965 2.003643 0.778993 6 7 0 1.566528 -1.041464 0.239809 7 7 0 -1.985850 2.739936 -0.332067 8 7 0 -3.815919 3.469117 0.763734 9 7 0 8.688762 0.796638 -1.724839 10 6 0 -1.505399 -0.183557 -0.122296 11 6 0 -0.868999 -1.543443 0.285288 12 6 0 -1.379001 0.831669 1.039040 13 6 0 -2.976902 -0.398794 -0.489383 14 6 0 -0.780948 -2.493056 -0.912049 15 6 0 0.495676 -1.356676 0.897392 16 6 0 -3.934027 -0.757206 0.457720 17 6 0 -3.423587 -0.245670 -1.802500 18 6 0 2.664842 -0.936512 1.069396 19 6 0 -5.270651 -0.959308 0.161983 20 6 0 -4.756610 -0.439921 -2.153048 21 6 0 -3.293458 2.441141 1.410232 22 6 0 2.410084 -1.179621 2.391557 23 6 0 -5.655605 -0.793369 -1.159899 24 6 0 3.969116 -0.574431 0.483279 25 6 0 -2.982681 3.607686 -0.296131 26 6 0 5.153931 -0.668115 1.225143 27 6 0 4.027180 -0.126997 -0.842677 28 6 0 6.370076 -0.314358 0.662818 29 6 0 5.239193 0.227739 -1.415803 30 6 0 6.414205 0.136029 -0.662028 31 6 0 7.674183 0.501997 -1.251073 32 1 0 -1.523726 -1.975482 1.049595 33 1 0 -0.333106 1.138582 1.117519 34 1 0 -1.706378 0.406862 1.987928 35 1 0 -0.117203 -2.072695 -1.668197 36 1 0 -1.769035 -2.648679 -1.351120 37 1 0 -0.384595 -3.459338 -0.593054 38 1 0 -1.019284 1.235582 -1.346977 39 1 0 -2.698144 0.024317 -2.560904 40 1 0 -5.980150 -1.232931 0.932596 41 1 0 -5.100887 -0.322032 -3.173274 42 1 0 -3.660526 1.989053 2.321176 43 1 0 3.088546 -1.148528 3.231064 44 1 0 -3.105020 4.364403 -1.057516 45 1 0 5.132292 -1.031900 2.246730 46 1 0 3.108877 -0.059819 -1.414079 47 1 0 7.285559 -0.389931 1.238597 48 1 0 5.282058 0.576342 -2.441556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732998 4.679089 0.000000 4 O 4.536155 4.239743 6.294795 0.000000 5 N 4.972941 3.358163 6.047878 2.988013 0.000000 6 N 2.561388 5.337234 8.681419 3.079811 4.867975 7 N 5.886520 4.483296 6.304543 2.865531 1.348881 8 N 7.040632 4.496592 5.884309 4.818471 2.186739 9 N 9.346850 12.837516 15.734767 9.499764 11.231118 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119660 6.349567 2.386459 3.818173 12 C 3.568452 2.873866 6.370754 2.405652 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152853 6.369629 2.809243 5.007366 15 C 1.745486 4.159752 7.817686 2.984173 4.305177 16 C 5.219133 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253773 9.939945 4.325980 5.685695 19 C 6.529113 2.337405 2.342309 4.862134 4.316472 20 C 7.368810 4.107621 2.351941 4.143652 4.597842 21 C 5.815142 3.378823 5.777999 4.225756 1.341996 22 C 1.715946 6.003183 10.123842 5.050717 5.824225 23 C 7.474327 3.588939 1.339634 4.991889 4.855148 24 C 3.982022 7.633950 11.094540 5.128274 6.686191 25 C 7.007677 4.991194 6.177031 4.081133 2.086264 26 C 4.701167 8.725066 12.399305 6.498733 7.830340 27 C 4.971838 8.047442 11.021926 4.846452 6.771975 28 C 6.076209 9.999013 13.500723 7.426578 8.871995 29 C 6.289646 9.411716 12.242455 6.027472 7.950342 30 C 6.757450 10.306438 13.428884 7.223423 8.924567 31 C 8.191464 11.705080 14.694258 8.461676 10.185122 32 H 2.791066 2.394230 6.061521 3.303417 4.044075 33 H 3.270002 3.867563 7.411383 2.534285 2.078943 34 H 3.209289 2.280916 6.431640 3.349234 2.061067 35 H 4.397430 4.980284 6.914934 2.501692 5.187875 36 H 4.821213 3.973573 5.437026 3.109092 5.134316 37 H 3.894857 4.690131 7.066022 3.832065 5.915816 38 H 5.159958 4.537408 6.326986 0.973331 2.546997 39 H 6.416325 4.488973 4.495267 2.346422 3.915079 40 H 6.945639 2.580626 2.607604 5.831930 4.984152 41 H 8.321793 5.190506 2.589462 4.773544 5.430027 42 H 5.669829 2.958607 5.834422 4.872419 2.128915 43 H 2.452486 6.808992 11.083059 6.082799 6.621419 44 H 7.964803 5.990652 6.595630 4.684768 3.126947 45 H 4.427670 8.699780 12.636815 6.990904 8.064005 46 H 4.900798 7.421496 10.094470 3.914623 6.097292 47 H 6.778662 10.862127 14.497750 8.467743 9.786871 48 H 7.115441 9.888849 12.361821 6.193062 8.263479 6 7 8 9 10 6 N 0.000000 7 N 5.219714 0.000000 8 N 7.042057 2.254249 0.000000 9 N 7.613454 10.939083 13.026978 0.000000 10 C 3.209962 2.970126 4.411981 10.365802 0.000000 11 C 2.487135 4.469431 5.834295 10.043275 1.555769 12 C 3.580997 2.426867 3.601457 10.440311 1.547696 13 C 4.646235 3.295233 4.151504 11.791655 1.531797 14 C 2.990742 5.401145 6.896868 10.057739 2.546040 15 C 1.295568 4.944873 6.472711 8.867892 2.533826 16 C 5.512204 4.080339 4.239033 12.903984 2.561977 17 C 5.450281 3.625342 4.532011 12.157361 2.550762 18 C 1.380407 6.091740 7.842401 6.862883 4.402043 19 C 6.838115 4.971762 4.699926 14.195374 3.854832 20 C 6.787466 4.593972 4.967202 13.508903 3.841881 21 C 6.092445 2.198801 1.321991 12.494265 3.526306 22 C 2.315317 6.488859 7.938746 7.763511 4.758425 23 C 7.360702 5.161071 5.025296 14.443273 4.321192 24 C 2.459640 6.863777 8.776998 5.388012 5.521759 25 C 6.526648 1.322102 1.355286 12.089904 4.072605 26 C 3.738949 8.063262 9.888771 4.831451 6.811539 27 C 2.839513 6.681059 8.776491 4.833390 5.579568 28 C 4.876648 8.952095 10.866433 3.508777 7.915594 29 C 4.223790 7.725727 9.861641 3.509796 6.879815 30 C 5.069495 8.800575 10.853465 2.596070 7.944406 31 C 6.473674 9.958372 12.036847 1.157859 9.274096 32 H 3.328335 4.935354 5.914349 10.939700 2.141182 33 H 3.021851 2.719778 4.205537 9.465200 2.158579 34 H 3.983150 3.302077 3.914871 11.045157 2.200462 35 H 2.745700 5.332776 7.092705 9.261819 2.808155 36 H 4.029909 5.488410 6.788944 11.017049 2.767009 37 H 3.216622 6.408052 7.849735 10.085637 3.494074 38 H 3.793317 2.056058 4.155111 9.725307 1.936520 39 H 5.212227 3.584642 4.916226 11.443649 2.722620 40 H 7.580828 5.773861 5.178963 15.045201 4.715652 41 H 7.524702 5.210716 5.614622 13.910564 4.717539 42 H 6.390479 3.226154 2.154151 13.049789 3.916039 43 H 3.357917 7.318848 8.664987 7.727034 5.768927 44 H 7.261529 2.101835 2.150317 12.339673 4.910943 45 H 4.091760 8.458421 10.125657 5.636079 7.098656 46 H 2.465323 5.913174 8.071497 5.653777 4.793283 47 H 5.842037 9.910705 11.762677 3.486958 8.898065 48 H 4.859236 7.871059 10.070512 3.488244 7.212904 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063787 0.000000 15 C 1.507279 2.885019 3.859985 2.489017 0.000000 16 C 3.168959 3.064411 1.393396 3.851149 4.491653 17 C 3.545278 3.662696 1.395439 3.581506 4.887164 18 C 3.670316 4.413621 5.877772 4.268773 2.216169 19 C 4.441955 4.372844 2.449437 4.864500 5.826599 20 C 4.719827 4.818154 2.436562 4.643417 6.142649 21 C 4.797958 2.528503 3.431323 6.004331 5.389244 22 C 3.914220 4.497973 6.158663 4.777197 2.434920 23 C 5.055964 5.075965 2.789396 5.168427 6.510608 24 C 4.938171 5.557728 7.015988 5.309536 3.584436 25 C 5.598199 3.472858 4.011142 6.515062 6.178055 26 C 6.158345 6.705460 8.313999 6.566642 4.720262 27 C 5.220267 5.804024 7.018251 5.359211 4.124496 28 C 7.352373 7.842393 9.418105 7.639639 5.970765 29 C 6.583374 7.084595 8.291865 6.625602 5.510190 30 C 7.534129 8.006973 9.407908 7.664518 6.299916 31 C 8.917970 9.344167 10.716213 8.976331 7.720203 32 H 1.095212 2.810900 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638493 34 H 2.721006 1.089966 2.898342 4.204261 3.024629 35 H 2.159029 4.166125 3.517019 1.090422 2.733230 36 H 2.170125 4.240025 2.695091 1.092390 3.442963 37 H 2.162588 4.697374 4.012198 1.092042 2.723508 38 H 3.226431 2.446553 2.690525 3.761477 3.748613 39 H 3.728867 3.918105 2.132587 3.568127 4.905857 40 H 5.161326 5.044251 3.425975 5.658827 6.477104 41 H 5.600212 5.738209 3.423518 5.337448 6.997308 42 H 4.941254 2.861602 3.750787 6.231774 5.522235 43 H 4.949314 5.355850 7.154962 5.826330 3.494614 44 H 6.457983 4.455883 4.798670 7.242044 7.036861 45 H 6.334384 6.879561 8.581735 6.861434 4.839876 46 H 4.573017 5.191686 6.164956 4.615563 3.722037 47 H 8.290730 8.752528 10.406926 8.609120 6.866843 48 H 7.054407 7.519937 8.542382 6.965676 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629583 6.767127 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398092 4.190171 6.857554 4.126799 4.810228 22 C 6.645743 7.245281 1.368252 8.000827 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905297 7.744994 1.475048 9.253359 9.116282 25 C 4.530523 4.160757 7.376240 5.128559 4.793547 26 C 9.120738 9.105982 2.508358 10.482701 10.472969 27 C 8.091292 7.513273 2.483404 9.388916 8.886504 28 C 10.315655 10.099423 3.779040 11.669333 11.478154 29 C 9.414254 8.684320 3.762842 10.693705 10.045167 30 C 10.446895 9.911030 4.266837 11.764975 11.284590 31 C 11.800683 11.136587 5.705031 13.103468 12.499015 32 H 2.764790 3.838772 4.315548 3.982451 4.802750 33 H 4.122618 4.471435 3.646371 5.449178 5.723257 34 H 2.942620 4.212119 4.664324 4.231375 5.212354 35 H 4.562694 3.779978 4.065107 5.580969 4.942178 36 H 3.396581 2.952243 5.333824 4.171903 3.800961 37 H 4.583024 4.585400 4.292721 5.540196 5.537596 38 H 3.965334 2.860469 4.912192 5.016835 4.174287 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330047 4.696257 7.080690 3.993426 5.207686 43 H 7.560496 8.280084 2.212981 8.906809 9.541345 44 H 5.405005 4.680732 8.118790 5.875290 5.197064 45 H 9.245224 9.498289 2.735604 10.610027 10.839690 46 H 7.320689 6.546641 2.670844 8.573771 7.909263 47 H 11.252723 11.133503 4.656008 12.615138 12.510779 48 H 9.752968 8.767688 4.633069 10.977081 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758925 8.821416 0.000000 24 C 7.918200 2.537392 9.766433 0.000000 25 C 2.090236 7.695706 5.221102 8.150157 0.000000 26 C 9.003339 3.025038 11.070239 1.401045 9.316717 27 C 8.078531 3.766070 9.710870 1.400616 7.961452 28 C 10.076473 4.406672 12.172459 2.421670 10.187055 29 C 9.256985 4.947779 10.945537 2.421381 8.959739 30 C 10.190512 5.204643 12.115774 2.791943 10.024358 31 C 11.451287 6.618711 13.392891 4.230153 11.141184 32 H 4.771642 4.231917 4.832358 5.696926 5.925479 33 H 3.247465 3.810818 6.103119 4.673947 3.887818 34 H 2.644020 4.430024 5.190931 5.952994 4.134144 35 H 6.319812 4.864808 5.706920 4.855064 6.508476 36 H 5.987921 5.799206 4.310936 6.371334 6.459725 37 H 6.876793 4.681372 5.933991 5.332540 7.535320 38 H 3.771929 5.618755 5.064298 5.613387 3.253626 39 H 4.686721 7.215977 3.373129 7.353768 4.248610 40 H 4.576598 8.516304 2.162656 9.981152 5.824617 41 H 5.648933 9.387091 2.140922 9.782588 5.311067 42 H 1.081176 6.848194 4.882633 8.255953 3.151150 43 H 7.545272 1.079838 9.791163 2.941991 8.480712 44 H 3.134362 8.546852 5.754874 8.764104 1.080414 45 H 9.151777 2.730058 11.315509 2.161485 9.687348 46 H 7.431113 4.028044 8.798798 2.145881 7.197742 47 H 10.952627 5.071803 13.167736 3.406368 11.125336 48 H 9.584009 5.889874 11.097352 3.406282 9.060784 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806698 6.148995 8.075955 7.527911 8.390404 33 H 5.777830 4.945316 6.873895 6.188527 7.049688 34 H 6.985790 6.416465 8.216155 7.736824 8.546315 35 H 6.174878 4.652218 7.114083 5.834954 6.967792 36 H 7.647694 6.341411 8.703455 7.575831 8.671497 37 H 6.463129 5.534488 7.556037 6.774839 7.691236 38 H 6.953305 5.251451 7.813081 6.339481 7.545523 39 H 8.744638 6.942995 9.630145 8.022092 9.308765 40 H 11.152235 10.223567 12.387277 11.555180 12.571273 41 H 11.163653 9.422915 12.095398 10.502772 11.794639 42 H 9.271273 8.578371 10.424435 9.811842 10.669275 43 H 2.918961 4.303477 4.249726 5.302147 5.278851 44 H 9.937155 8.431317 10.706437 9.320206 10.423588 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374494 3.334605 0.000000 34 H 9.924470 2.566982 1.782948 0.000000 35 H 8.216370 3.061723 4.256656 4.694777 0.000000 36 H 9.955457 2.505355 4.743355 4.526533 1.777876 37 H 9.003836 2.489526 4.906076 4.832813 1.774883 38 H 8.724890 4.038435 2.560076 3.504350 3.444071 39 H 10.465611 4.291172 4.512846 4.671382 3.443202 40 H 13.936254 4.519378 6.127591 4.697634 6.468652 41 H 12.945126 5.776036 6.578452 6.220288 5.492466 42 H 11.976975 4.679784 3.639206 2.536351 6.705820 43 H 6.621318 5.168725 4.626623 5.191909 5.927366 44 H 11.451937 6.865461 4.777049 5.185851 7.122935 45 H 4.587884 6.828328 5.988046 6.993171 6.630770 46 H 4.602632 5.585738 4.437612 5.914232 3.811016 47 H 2.673017 8.952832 7.771426 9.058218 8.129086 48 H 2.673021 8.063413 6.671820 8.275705 6.063621 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955961 4.797239 0.000000 39 H 3.077617 4.621774 2.399865 0.000000 40 H 4.995317 6.212466 5.991678 4.955479 0.000000 41 H 4.453624 6.224438 4.735083 2.503623 4.296628 42 H 6.210641 6.993528 4.582492 5.349866 4.205946 43 H 6.844191 5.659190 6.596719 8.270927 9.355817 44 H 7.145234 8.296225 3.771419 4.611080 6.599777 45 H 7.949014 6.662798 7.476503 9.249036 11.191681 46 H 5.522697 4.943193 4.327156 5.919779 9.460100 47 H 9.684743 8.462120 8.848610 10.690282 13.295988 48 H 7.829924 7.198237 6.429588 8.000162 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132270 0.000000 43 H 10.429067 7.498152 0.000000 44 H 5.515668 4.167306 9.335126 0.000000 45 H 11.601652 9.297600 2.271434 10.387080 0.000000 46 H 8.400223 7.998427 4.771064 7.636321 4.294261 47 H 13.148888 11.253814 4.707474 11.655040 2.462725 48 H 10.447393 10.229818 6.321810 9.306344 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618531 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4476792513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000555 -0.000003614 -0.000001925 2 9 0.000000303 -0.000002433 -0.000000607 3 9 -0.000000026 0.000001208 -0.000000291 4 8 -0.000000162 0.000001570 0.000000621 5 7 -0.000000261 -0.000001173 0.000002531 6 7 0.000000159 -0.000000452 -0.000001251 7 7 0.000000132 0.000000532 0.000003874 8 7 0.000000022 -0.000001045 0.000005028 9 7 -0.000000282 0.000002661 0.000000118 10 6 -0.000000053 0.000000079 -0.000000074 11 6 0.000000152 -0.000000416 -0.000001685 12 6 0.000000018 -0.000001338 0.000001217 13 6 -0.000000020 0.000000363 0.000000082 14 6 0.000000094 0.000000969 -0.000002813 15 6 0.000000075 -0.000000692 -0.000001522 16 6 0.000000088 -0.000000891 -0.000000441 17 6 -0.000000201 0.000001947 0.000000205 18 6 0.000000294 -0.000001200 -0.000001271 19 6 0.000000170 -0.000000636 -0.000000411 20 6 -0.000000186 0.000002210 0.000000116 21 6 -0.000000158 -0.000001909 0.000003481 22 6 0.000000280 -0.000002341 -0.000001644 23 6 -0.000000210 0.000000949 -0.000000256 24 6 0.000000123 -0.000000381 -0.000000993 25 6 -0.000000578 -0.000000459 0.000004610 26 6 0.000000106 -0.000001014 -0.000001322 27 6 -0.000000072 0.000001250 -0.000000477 28 6 0.000000024 -0.000000381 -0.000000825 29 6 -0.000000308 0.000002057 -0.000000242 30 6 -0.000000155 0.000001257 -0.000000451 31 6 0.000000029 0.000002204 -0.000000231 32 1 0.000000243 -0.000001416 -0.000002081 33 1 0.000000020 -0.000001402 0.000001512 34 1 0.000000173 -0.000002555 0.000000807 35 1 -0.000000045 0.000002000 -0.000002358 36 1 0.000000030 0.000001466 -0.000002911 37 1 0.000000192 0.000000650 -0.000004038 38 1 -0.000000269 0.000001497 0.000001729 39 1 -0.000000304 0.000002909 0.000000451 40 1 0.000000183 -0.000001631 -0.000000738 41 1 -0.000000347 0.000003436 0.000000294 42 1 0.000000091 -0.000003134 0.000002968 43 1 0.000000423 -0.000003698 -0.000001610 44 1 -0.000000433 0.000001015 0.000005775 45 1 0.000000335 -0.000002292 -0.000001676 46 1 -0.000000141 0.000001908 -0.000000298 47 1 0.000000183 -0.000000942 -0.000001169 48 1 -0.000000287 0.000003309 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005775 RMS 0.000001585 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 0.000000095 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= -6.46D-11 DEPred=-8.75D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.55538443D-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= 2.52095633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00639 -0.00000 0.00000 -0.00001 -0.00001 -0.00641 D4 3.12610 -0.00000 0.00000 0.00001 0.00001 3.12611 D5 -2.89203 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00001 -0.00001 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 0.00000 -0.00001 -0.00001 0.01458 D10 -1.02101 -0.00000 0.00000 0.00001 0.00001 -1.02100 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D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00844 -0.00000 0.00000 -0.00001 -0.00001 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00001 0.00001 3.13464 D106 -0.00439 0.00000 0.00000 0.00001 0.00001 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00001 0.00001 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-7.253959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560149 2.612000 2 9 0 -3.552210 -0.911044 1.745656 3 9 0 -6.943068 -0.983054 -1.477817 4 8 0 -0.785010 0.298151 -1.230224 5 7 0 -2.192994 2.003645 0.779028 6 7 0 1.566534 -1.041449 0.239807 7 7 0 -1.985884 2.739951 -0.332024 8 7 0 -3.815956 3.469110 0.763789 9 7 0 8.688784 0.796558 -1.724867 10 6 0 -1.505402 -0.183535 -0.122289 11 6 0 -0.868994 -1.543421 0.285282 12 6 0 -1.379020 0.831676 1.039062 13 6 0 -2.976900 -0.398780 -0.489389 14 6 0 -0.780941 -2.493024 -0.912063 15 6 0 0.495680 -1.356657 0.897388 16 6 0 -3.934026 -0.757219 0.457703 17 6 0 -3.423579 -0.245643 -1.802506 18 6 0 2.664848 -0.936500 1.069394 19 6 0 -5.270646 -0.959336 0.161954 20 6 0 -4.756597 -0.439909 -2.153066 21 6 0 -3.293486 2.441132 1.410277 22 6 0 2.410087 -1.179608 2.391555 23 6 0 -5.655593 -0.793384 -1.159928 24 6 0 3.969125 -0.574431 0.483275 25 6 0 -2.982725 3.607690 -0.296080 26 6 0 5.153929 -0.668030 1.225168 27 6 0 4.027203 -0.127098 -0.842714 28 6 0 6.370076 -0.314293 0.662836 29 6 0 5.239220 0.227619 -1.415847 30 6 0 6.414220 0.135991 -0.662045 31 6 0 7.674202 0.501936 -1.251096 32 1 0 -1.523720 -1.975470 1.049585 33 1 0 -0.333128 1.138598 1.117548 34 1 0 -1.706397 0.406853 1.987943 35 1 0 -0.117201 -2.072652 -1.668209 36 1 0 -1.769027 -2.648651 -1.351133 37 1 0 -0.384580 -3.459306 -0.593078 38 1 0 -1.019294 1.235626 -1.346948 39 1 0 -2.698135 0.024365 -2.560901 40 1 0 -5.980145 -1.232980 0.932559 41 1 0 -5.100868 -0.322012 -3.173292 42 1 0 -3.660548 1.989034 2.321219 43 1 0 3.088548 -1.148526 3.231063 44 1 0 -3.105072 4.364412 -1.057458 45 1 0 5.132280 -1.031729 2.246785 46 1 0 3.108910 -0.059982 -1.414137 47 1 0 7.285550 -0.389802 1.238638 48 1 0 5.282095 0.576142 -2.441626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536153 4.239741 6.294797 0.000000 5 N 4.972946 3.358162 6.047887 2.988013 0.000000 6 N 2.561387 5.337239 8.681415 3.079818 4.867998 7 N 5.886524 4.483291 6.304545 2.865528 1.348880 8 N 7.040637 4.496596 5.884335 4.818474 2.186738 9 N 9.346854 12.837537 15.734766 9.499782 11.231190 10 C 3.803262 2.864945 5.660822 1.406593 2.463516 11 C 2.835445 3.119654 6.349559 2.386462 3.818172 12 C 3.568457 2.873866 6.370758 2.405650 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152838 6.369607 2.809253 5.007366 15 C 1.745487 4.159753 7.817682 2.984173 4.305184 16 C 5.219140 1.352135 3.584909 3.725481 3.279759 17 C 6.216646 3.612306 3.610541 2.754136 3.638400 18 C 2.535675 6.253782 9.939945 4.325983 5.685718 19 C 6.529118 2.337405 2.342309 4.862135 4.316478 20 C 7.368814 4.107621 2.351941 4.143654 4.597847 21 C 5.815147 3.378831 5.778026 4.225761 1.341996 22 C 1.715946 6.003191 10.123843 5.050713 5.824234 23 C 7.474331 3.588939 1.339634 4.991890 4.855154 24 C 3.982023 7.633963 11.094540 5.128282 6.686228 25 C 7.007681 4.991188 6.177035 4.081130 2.086263 26 C 4.701166 8.725068 12.399303 6.498727 7.830336 27 C 4.971842 8.047468 11.021927 4.846483 6.772072 28 C 6.076209 9.999019 13.500721 7.426576 8.872007 29 C 6.289650 9.411742 12.242455 6.027502 7.950443 30 C 6.757454 10.306456 13.428883 7.223437 8.924627 31 C 8.191468 11.705100 14.694257 8.461692 10.185190 32 H 2.791066 2.394220 6.061516 3.303418 4.044068 33 H 3.270006 3.867563 7.411386 2.534281 2.078943 34 H 3.209295 2.280917 6.431646 3.349234 2.061067 35 H 4.397432 4.980270 6.914907 2.501701 5.187879 36 H 4.821212 3.973553 5.436999 3.109108 5.134316 37 H 3.894854 4.690117 7.066000 3.832073 5.915816 38 H 5.159959 4.537406 6.326988 0.973331 2.546998 39 H 6.416327 4.488972 4.495267 2.346425 3.915080 40 H 6.945646 2.580628 2.607603 5.831931 4.984158 41 H 8.321795 5.190506 2.589462 4.773547 5.430033 42 H 5.669834 2.958625 5.834460 4.872427 2.128915 43 H 2.452485 6.809001 11.083062 6.082796 6.621430 44 H 7.964807 5.990645 6.595629 4.684764 3.126946 45 H 4.427668 8.699774 12.636814 6.990887 8.063960 46 H 4.900804 7.421531 10.094473 3.914677 6.097435 47 H 6.778661 10.862127 14.497747 8.467733 9.786860 48 H 7.115447 9.888883 12.361822 6.193105 8.263615 6 7 8 9 10 6 N 0.000000 7 N 5.219737 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939165 13.027066 0.000000 10 C 3.209972 2.970121 4.411984 10.365822 0.000000 11 C 2.487135 4.469428 5.834296 10.043273 1.555770 12 C 3.581018 2.426865 3.601456 10.440364 1.547695 13 C 4.646240 3.295225 4.151510 11.791668 1.531796 14 C 2.990738 5.401145 6.896871 10.057718 2.546042 15 C 1.295568 4.944877 6.472718 8.867892 2.533828 16 C 5.512207 4.080334 4.239043 12.903998 2.561976 17 C 5.450282 3.625335 4.532022 12.157366 2.550762 18 C 1.380407 6.091763 7.842424 6.862884 4.402051 19 C 6.838116 4.971760 4.699942 14.195384 3.854831 20 C 6.787464 4.593969 4.967220 13.508903 3.841881 21 C 6.092468 2.198802 1.321991 12.494340 3.526312 22 C 2.315316 6.488867 7.938754 7.763516 4.758427 23 C 7.360701 5.161071 5.025317 14.443276 4.321192 24 C 2.459639 6.863816 8.777037 5.388013 5.521771 25 C 6.526670 1.322102 1.355286 12.089996 4.072600 26 C 3.738954 8.063257 9.888762 4.831451 6.811539 27 C 2.839504 6.681167 8.776600 4.833391 5.579599 28 C 4.876652 8.952108 10.866443 3.508777 7.915597 29 C 4.223783 7.725841 9.861758 3.509797 6.879845 30 C 5.069494 8.800641 10.853533 2.596070 7.944423 31 C 6.473673 9.958448 12.036927 1.157859 9.274115 32 H 3.328334 4.935346 5.914345 10.939697 2.141181 33 H 3.021878 2.719779 4.205534 9.465263 2.158578 34 H 3.983169 3.302076 3.914870 11.045207 2.200463 35 H 2.745700 5.332778 7.092709 9.261800 2.808155 36 H 4.029908 5.488410 6.788947 11.017030 2.767012 37 H 3.216609 6.408051 7.849737 10.085596 3.494076 38 H 3.793332 2.056055 4.155114 9.725347 1.936520 39 H 5.212228 3.584635 4.916234 11.443651 2.722621 40 H 7.580828 5.773861 5.178981 15.045212 4.715651 41 H 7.524699 5.210715 5.614643 13.910559 4.717539 42 H 6.390499 3.226154 2.154151 13.049858 3.916048 43 H 3.357917 7.318860 8.664997 7.727045 5.768930 44 H 7.261551 2.101834 2.150317 12.339775 4.910937 45 H 4.091773 8.458375 10.125599 5.636078 7.098646 46 H 2.465306 5.913334 8.071655 5.653778 4.793330 47 H 5.842042 9.910693 11.762658 3.486958 8.898062 48 H 4.859227 7.871215 10.070674 3.488245 7.212944 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489017 0.000000 16 C 3.168953 3.064413 1.393396 3.851133 4.491653 17 C 3.545277 3.662697 1.395439 3.581500 4.887164 18 C 3.670317 4.413642 5.877778 4.268771 2.216170 19 C 4.441948 4.372847 2.449436 4.864479 5.826597 20 C 4.719823 4.818157 2.436562 4.643404 6.142646 21 C 4.797962 2.528503 3.431334 6.004335 5.389252 22 C 3.914221 4.497981 6.158666 4.777197 2.434920 23 C 5.055959 5.075969 2.789397 5.168409 6.510606 24 C 4.938172 5.557759 7.015995 5.309529 3.584436 25 C 5.598195 3.472856 4.011135 6.515060 6.178059 26 C 6.158352 6.705459 8.313999 6.566661 4.720268 27 C 5.220259 5.804100 7.018270 5.359167 4.124491 28 C 7.352377 7.842403 9.418107 7.639648 5.970768 29 C 6.583366 7.084671 8.291883 6.625559 5.510186 30 C 7.534127 8.007018 9.407919 7.664501 6.299916 31 C 8.917968 9.344217 10.716225 8.976312 7.720203 32 H 1.095213 2.810893 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184321 2.638502 34 H 2.721005 1.089966 2.898344 4.204259 3.024636 35 H 2.159029 4.166129 3.517008 1.090422 2.733233 36 H 2.170126 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012194 1.092042 2.723505 38 H 3.226433 2.446553 2.690523 3.761485 3.748616 39 H 3.728869 3.918106 2.132587 3.568129 4.905858 40 H 5.161318 5.044254 3.425975 5.658804 6.477102 41 H 5.600208 5.738212 3.423518 5.337436 6.997305 42 H 4.941259 2.861603 3.750805 6.231780 5.522243 43 H 4.949314 5.355860 7.154966 5.826330 3.494613 44 H 6.457979 4.455881 4.798659 7.242041 7.036865 45 H 6.334400 6.879528 8.581730 6.861479 4.839888 46 H 4.573001 5.191797 6.164984 4.615486 3.722027 47 H 8.290737 8.752521 10.406923 8.609143 6.866848 48 H 7.054395 7.520036 8.542407 6.965612 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629589 6.767129 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398108 4.190186 6.857576 4.126821 4.810250 22 C 6.645749 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744996 1.475048 9.253364 9.116282 25 C 4.530519 4.160751 7.376264 5.128558 4.793546 26 C 9.120739 9.105979 2.508359 10.482702 10.472966 27 C 8.091311 7.513282 2.483405 9.388928 8.886507 28 C 10.315658 10.099421 3.779040 11.669335 11.478150 29 C 9.414273 8.684329 3.762843 10.693717 10.045169 30 C 10.446907 9.911034 4.266838 11.764982 11.284589 31 C 11.800696 11.136591 5.705033 13.103477 12.499015 32 H 2.764785 3.838774 4.315548 3.982445 4.802750 33 H 4.122619 4.471435 3.646397 5.449181 5.723258 34 H 2.942624 4.212122 4.664345 4.231380 5.212359 35 H 4.562677 3.779964 4.065109 5.580946 4.942158 36 H 3.396561 2.952241 5.333823 4.171876 3.800948 37 H 4.583011 4.585397 4.292712 5.540177 5.537585 38 H 3.965333 2.860468 4.912204 5.016835 4.174288 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330073 4.696280 7.080709 3.993460 5.207717 43 H 7.560502 8.280085 2.212982 8.906814 9.541346 44 H 5.404997 4.680722 8.118814 5.875285 5.197057 45 H 9.245220 9.498285 2.735606 10.610025 10.839688 46 H 7.320716 6.546656 2.670843 8.573789 7.909270 47 H 11.252722 11.133498 4.656008 12.615137 12.510774 48 H 9.752993 8.767700 4.633070 10.977097 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758949 8.821418 0.000000 24 C 7.918236 2.537394 9.766435 0.000000 25 C 2.090236 7.695715 5.221103 8.150199 0.000000 26 C 9.003331 3.025035 11.070238 1.401045 9.316711 27 C 8.078630 3.766077 9.710876 1.400617 7.961567 28 C 10.076481 4.406671 12.172458 2.421670 10.187069 29 C 9.257088 4.947786 10.945542 2.421382 8.959862 30 C 10.190572 5.204647 12.115776 2.791944 10.024430 31 C 11.451357 6.618716 13.392894 4.230155 11.141268 32 H 4.771639 4.231917 4.832354 5.696926 5.925470 33 H 3.247461 3.810827 6.103122 4.673986 3.887818 34 H 2.644020 4.430034 5.190936 5.953023 4.134142 35 H 6.319819 4.864812 5.706896 4.855060 6.508476 36 H 5.987925 5.799207 4.310913 6.371329 6.459722 37 H 6.876797 4.681369 5.933974 5.332521 7.535317 38 H 3.771933 5.618756 5.064300 5.613407 3.253625 39 H 4.686733 7.215976 3.373129 7.353769 4.248603 40 H 4.576620 8.516309 2.162656 9.981158 5.824618 41 H 5.648956 9.387090 2.140922 9.782585 5.311068 42 H 1.081176 6.848200 4.882668 8.255985 3.151150 43 H 7.545281 1.079838 9.791166 2.941995 8.480724 44 H 3.134362 8.546861 5.754870 8.764148 1.080414 45 H 9.151724 2.730048 11.315508 2.161486 9.687295 46 H 7.431255 4.028053 8.798808 2.145880 7.197908 47 H 10.952610 5.071799 13.167733 3.406367 11.125321 48 H 9.584151 5.889884 11.097360 3.406282 9.060955 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806704 6.148986 8.075959 7.527902 8.390402 33 H 5.777826 4.945412 6.873908 6.188621 7.049743 34 H 6.985790 6.416533 8.216166 7.736892 8.546357 35 H 6.174901 4.652173 7.114096 5.834910 6.967778 36 H 7.647712 6.341373 8.703465 7.575793 8.671483 37 H 6.463150 5.534416 7.556044 6.774768 7.691202 38 H 6.953299 5.251514 7.813084 6.339544 7.545557 39 H 8.744635 6.943003 9.630142 8.022098 9.308766 40 H 11.152237 10.223580 12.387280 11.555194 12.571282 41 H 11.163648 9.422913 12.095392 10.502768 11.794634 42 H 9.271263 8.578461 10.424441 9.811937 10.669329 43 H 2.918954 4.303492 4.249725 5.302163 5.278861 44 H 9.937150 8.431436 10.706453 9.320338 10.423666 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374554 3.334599 0.000000 34 H 9.924518 2.566973 1.782948 0.000000 35 H 8.216353 3.061722 4.256665 4.694778 0.000000 36 H 9.955440 2.505353 4.743359 4.526529 1.777876 37 H 9.003799 2.489528 4.906079 4.832811 1.774883 38 H 8.724928 4.038435 2.560074 3.504351 3.444080 39 H 10.465612 4.291177 4.512845 4.671384 3.443196 40 H 13.936265 4.519371 6.127594 4.697639 6.468629 41 H 12.945121 5.776037 6.578453 6.220292 5.492445 42 H 11.977038 4.679784 3.639201 2.536350 6.705828 43 H 6.621329 5.168724 4.626634 5.191921 5.927369 44 H 11.452029 6.865451 4.777050 5.185849 7.122934 45 H 4.587883 6.828344 5.988003 6.993141 6.630819 46 H 4.602633 5.585721 4.437753 5.914327 3.810930 47 H 2.673017 8.952839 7.771417 9.058213 8.129113 48 H 2.673021 8.063399 6.671942 8.275794 6.063554 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797246 0.000000 39 H 3.077628 4.621778 2.399864 0.000000 40 H 4.995287 6.212443 5.991679 4.955479 0.000000 41 H 4.453614 6.224428 4.735084 2.503623 4.296627 42 H 6.210647 6.993533 4.582498 5.349884 4.205982 43 H 6.844190 5.659185 6.596721 8.270926 9.355825 44 H 7.145230 8.296222 3.771415 4.611068 6.599774 45 H 7.949057 6.662860 7.476475 9.249032 11.191680 46 H 5.522631 4.943077 4.327260 5.919793 9.460118 47 H 9.684766 8.462147 8.848599 10.690276 13.295989 48 H 7.829866 7.198137 6.429677 8.000173 11.895214 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429067 7.498159 0.000000 44 H 5.515662 4.167306 9.335139 0.000000 45 H 11.601650 9.297546 2.271406 10.387027 0.000000 46 H 8.400223 7.998556 4.771083 7.636494 4.294261 47 H 13.148882 11.253795 4.707467 11.655026 2.462723 48 H 10.447390 10.229947 6.321830 9.306529 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893472 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4459074449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000005 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000002281 -0.000001717 2 9 0.000000086 -0.000002445 -0.000000590 3 9 -0.000000214 0.000001234 -0.000000330 4 8 -0.000000078 0.000001019 0.000000467 5 7 0.000000293 -0.000001037 0.000003311 6 7 0.000000182 0.000000251 -0.000001574 7 7 -0.000000942 -0.000000189 0.000003433 8 7 -0.000000382 -0.000001161 0.000004321 9 7 -0.000000095 0.000002795 0.000000019 10 6 0.000000111 -0.000000155 0.000000333 11 6 0.000000010 -0.000000463 -0.000001580 12 6 0.000000238 -0.000001424 0.000001484 13 6 -0.000000059 0.000000379 -0.000000337 14 6 0.000000099 0.000001098 -0.000002840 15 6 0.000000405 -0.000001774 -0.000001651 16 6 0.000000027 -0.000000810 -0.000000155 17 6 -0.000000186 0.000001882 0.000000213 18 6 -0.000000157 -0.000000914 -0.000001518 19 6 0.000000011 -0.000000662 -0.000000477 20 6 -0.000000280 0.000002260 0.000000166 21 6 0.000000117 -0.000002404 0.000003255 22 6 0.000000511 -0.000003493 -0.000001435 23 6 0.000000207 0.000000961 -0.000000171 24 6 -0.000000046 -0.000000079 -0.000001110 25 6 -0.000000194 0.000000947 0.000005100 26 6 0.000000276 -0.000001263 -0.000001074 27 6 -0.000000190 0.000001297 -0.000000462 28 6 0.000000303 -0.000000247 -0.000001043 29 6 -0.000000084 0.000002098 -0.000000229 30 6 0.000000020 0.000001254 -0.000000412 31 6 -0.000000526 0.000001986 0.000000049 32 1 0.000000351 -0.000001373 -0.000002205 33 1 0.000000074 -0.000001460 0.000001624 34 1 0.000000235 -0.000002584 0.000000722 35 1 -0.000000002 0.000001995 -0.000002450 36 1 0.000000109 0.000001518 -0.000002850 37 1 0.000000208 0.000000715 -0.000004035 38 1 -0.000000278 0.000001613 0.000001704 39 1 -0.000000253 0.000002868 0.000000456 40 1 0.000000205 -0.000001609 -0.000000674 41 1 -0.000000321 0.000003447 0.000000306 42 1 0.000000125 -0.000003094 0.000002906 43 1 0.000000441 -0.000003703 -0.000001634 44 1 -0.000000452 0.000001034 0.000005764 45 1 0.000000323 -0.000002344 -0.000001835 46 1 -0.000000143 0.000001934 -0.000000303 47 1 0.000000142 -0.000000964 -0.000001190 48 1 -0.000000365 0.000003347 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000128 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= -1.36D-12 DEPred=-7.25D-11 R= 1.88D-02 Trust test= 1.88D-02 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.88861860D-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= 2.52095618D-03 Quartic linear search produced a step of -0.56480. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.792381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560128 2.612007 2 9 0 -3.552211 -0.911036 1.745662 3 9 0 -6.943073 -0.983049 -1.477806 4 8 0 -0.785010 0.298132 -1.230230 5 7 0 -2.192986 2.003645 0.779015 6 7 0 1.566532 -1.041454 0.239808 7 7 0 -1.985876 2.739947 -0.332041 8 7 0 -3.815947 3.469111 0.763768 9 7 0 8.688779 0.796574 -1.724860 10 6 0 -1.505401 -0.183543 -0.122290 11 6 0 -0.868995 -1.543428 0.285287 12 6 0 -1.379015 0.831675 1.039054 13 6 0 -2.976901 -0.398787 -0.489387 14 6 0 -0.780941 -2.493036 -0.912053 15 6 0 0.495679 -1.356659 0.897392 16 6 0 -3.934028 -0.757216 0.457709 17 6 0 -3.423581 -0.245656 -1.802504 18 6 0 2.664846 -0.936497 1.069396 19 6 0 -5.270648 -0.959329 0.161963 20 6 0 -4.756600 -0.439918 -2.153061 21 6 0 -3.293481 2.441133 1.410258 22 6 0 2.410086 -1.179597 2.391558 23 6 0 -5.655596 -0.793383 -1.159921 24 6 0 3.969122 -0.574428 0.483277 25 6 0 -2.982713 3.607690 -0.296098 26 6 0 5.153933 -0.668081 1.225151 27 6 0 4.027193 -0.127040 -0.842694 28 6 0 6.370080 -0.314340 0.662821 29 6 0 5.239209 0.227680 -1.415826 30 6 0 6.414217 0.136000 -0.662040 31 6 0 7.674198 0.501949 -1.251090 32 1 0 -1.523721 -1.975473 1.049592 33 1 0 -0.333122 1.138594 1.117538 34 1 0 -1.706392 0.406858 1.987938 35 1 0 -0.117198 -2.072669 -1.668200 36 1 0 -1.769027 -2.648663 -1.351125 37 1 0 -0.384582 -3.459318 -0.593063 38 1 0 -1.019293 1.235607 -1.346961 39 1 0 -2.698136 0.024344 -2.560902 40 1 0 -5.980148 -1.232965 0.932570 41 1 0 -5.100872 -0.322024 -3.173288 42 1 0 -3.660545 1.989038 2.321201 43 1 0 3.088546 -1.148502 3.231066 44 1 0 -3.105056 4.364411 -1.057478 45 1 0 5.132289 -1.031828 2.246752 46 1 0 3.108894 -0.059885 -1.414105 47 1 0 7.285560 -0.389890 1.238610 48 1 0 5.282079 0.576247 -2.441591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536147 4.239743 6.294796 0.000000 5 N 4.972931 3.358163 6.047884 2.988015 0.000000 6 N 2.561387 5.337240 8.681416 3.079814 4.867992 7 N 5.886511 4.483294 6.304544 2.865533 1.348880 8 N 7.040622 4.496594 5.884326 4.818476 2.186739 9 N 9.346852 12.837535 15.734767 9.499779 11.231172 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568443 2.873868 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954433 4.152844 6.369616 2.809248 5.007367 15 C 1.745486 4.159754 7.817684 2.984171 4.305181 16 C 5.219135 1.352134 3.584909 3.725481 3.279758 17 C 6.216641 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253781 9.939945 4.325979 5.685709 19 C 6.529115 2.337405 2.342309 4.862135 4.316476 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815132 3.378827 5.778015 4.225761 1.341996 22 C 1.715946 6.003190 10.123842 5.050710 5.824225 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633962 11.094540 5.128278 6.686217 25 C 7.007667 4.991192 6.177036 4.081136 2.086264 26 C 4.701166 8.725073 12.399304 6.498732 7.830350 27 C 4.971839 8.047459 11.021926 4.846469 6.772030 28 C 6.076209 9.999023 13.500723 7.426580 8.872016 29 C 6.289648 9.411735 12.242455 6.027490 7.950403 30 C 6.757452 10.306454 13.428884 7.223434 8.924611 31 C 8.191466 11.705097 14.694258 8.461689 10.185172 32 H 2.791068 2.394225 6.061520 3.303417 4.044071 33 H 3.269990 3.867565 7.411386 2.534284 2.078944 34 H 3.209281 2.280919 6.431645 3.349234 2.061067 35 H 4.397433 4.980277 6.914918 2.501698 5.187879 36 H 4.821216 3.973561 5.437010 3.109100 5.134316 37 H 3.894864 4.690122 7.066009 3.832070 5.915816 38 H 5.159951 4.537408 6.326984 0.973331 2.547001 39 H 6.416322 4.488973 4.495267 2.346423 3.915080 40 H 6.945644 2.580627 2.607603 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669819 2.958616 5.834444 4.872424 2.128915 43 H 2.452486 6.808999 11.083061 6.082792 6.621418 44 H 7.964793 5.990649 6.595633 4.684770 3.126946 45 H 4.427669 8.699783 12.636815 6.990896 8.063995 46 H 4.900801 7.421517 10.094471 3.914649 6.097366 47 H 6.778662 10.862135 14.497749 8.467741 9.786883 48 H 7.115444 9.888871 12.361822 6.193086 8.263557 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939145 13.027045 0.000000 10 C 3.209969 2.970125 4.411984 10.365818 0.000000 11 C 2.487135 4.469431 5.834297 10.043274 1.555770 12 C 3.581013 2.426866 3.601457 10.440351 1.547696 13 C 4.646238 3.295229 4.151509 11.791665 1.531796 14 C 2.990737 5.401147 6.896872 10.057723 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533827 16 C 5.512207 4.080336 4.239039 12.903996 2.561977 17 C 5.450281 3.625339 4.532019 12.157365 2.550762 18 C 1.380407 6.091755 7.842415 6.862884 4.402047 19 C 6.838117 4.971761 4.699936 14.195383 3.854831 20 C 6.787464 4.593970 4.967215 13.508904 3.841881 21 C 6.092462 2.198801 1.321991 12.494322 3.526310 22 C 2.315317 6.488859 7.938745 7.763514 4.758424 23 C 7.360701 5.161071 5.025310 14.443276 4.321192 24 C 2.459640 6.863805 8.777026 5.388013 5.521767 25 C 6.526666 1.322102 1.355286 12.089973 4.072605 26 C 3.738950 8.063273 9.888781 4.831451 6.811542 27 C 2.839510 6.681121 8.776552 4.833391 5.579586 28 C 4.876649 8.952118 10.866456 3.508777 7.915600 29 C 4.223788 7.725796 9.861712 3.509797 6.879834 30 C 5.069494 8.800624 10.853516 2.596070 7.944419 31 C 6.473674 9.958429 12.036907 1.157859 9.274111 32 H 3.328334 4.935350 5.914347 10.939698 2.141181 33 H 3.021871 2.719780 4.205536 9.465247 2.158579 34 H 3.983164 3.302077 3.914870 11.045195 2.200462 35 H 2.745696 5.332781 7.092710 9.261804 2.808156 36 H 4.029906 5.488412 6.788948 11.017034 2.767010 37 H 3.216611 6.408054 7.849738 10.085607 3.494075 38 H 3.793328 2.056060 4.155116 9.725339 1.936520 39 H 5.212226 3.584639 4.916233 11.443651 2.722620 40 H 7.580830 5.773861 5.178974 15.045211 4.715652 41 H 7.524699 5.210715 5.614636 13.910561 4.717539 42 H 6.390493 3.226154 2.154151 13.049842 3.916044 43 H 3.357917 7.318847 8.664984 7.727039 5.768925 44 H 7.261547 2.101834 2.150317 12.339749 4.910943 45 H 4.091765 8.458412 10.125642 5.636078 7.098654 46 H 2.465317 5.913256 8.071578 5.653778 4.793308 47 H 5.842038 9.910718 11.762688 3.486958 8.898069 48 H 4.859233 7.871148 10.070605 3.488245 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168956 3.064413 1.393396 3.851140 4.491654 17 C 3.545278 3.662696 1.395439 3.581503 4.887163 18 C 3.670316 4.413634 5.877775 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497973 6.158663 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938171 5.557750 7.015993 5.309529 3.584436 25 C 5.598199 3.472857 4.011141 6.515064 6.178058 26 C 6.158347 6.705469 8.314001 6.566645 4.720264 27 C 5.220264 5.804067 7.018262 5.359189 4.124494 28 C 7.352374 7.842409 9.418109 7.639637 5.970766 29 C 6.583371 7.084641 8.291877 6.625579 5.510189 30 C 7.534128 8.007006 9.407917 7.664505 6.299916 31 C 8.917969 9.344203 10.716222 8.976316 7.720203 32 H 1.095212 2.810895 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638497 34 H 2.721005 1.089966 2.898343 4.204259 3.024633 35 H 2.159029 4.166128 3.517013 1.090422 2.733231 36 H 2.170126 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723506 38 H 3.226432 2.446555 2.690522 3.761481 3.748614 39 H 3.728869 3.918105 2.132587 3.568129 4.905856 40 H 5.161322 5.044254 3.425975 5.658813 6.477104 41 H 5.600210 5.738211 3.423518 5.337442 6.997306 42 H 4.941256 2.861602 3.750797 6.231776 5.522239 43 H 4.949314 5.355849 7.154963 5.826332 3.494614 44 H 6.457983 4.455882 4.798667 7.242047 7.036864 45 H 6.334390 6.879554 8.581734 6.861448 4.839880 46 H 4.573012 5.191743 6.164971 4.615528 3.722034 47 H 8.290732 8.752537 10.406928 8.609123 6.866844 48 H 7.054403 7.519994 8.542397 6.965644 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190180 6.857567 4.126812 4.810241 22 C 6.645747 7.245279 1.368252 8.000830 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253364 9.116281 25 C 4.530522 4.160757 7.376254 5.128560 4.793549 26 C 9.120742 9.105980 2.508358 10.482704 10.472967 27 C 8.091304 7.513277 2.483405 9.388924 8.886505 28 C 10.315661 10.099423 3.779040 11.669337 11.478152 29 C 9.414267 8.684325 3.762842 10.693713 10.045168 30 C 10.446905 9.911033 4.266838 11.764981 11.284590 31 C 11.800695 11.136591 5.705032 13.103476 12.499016 32 H 2.764788 3.838774 4.315548 3.982449 4.802752 33 H 4.122620 4.471435 3.646386 5.449181 5.723258 34 H 2.942623 4.212121 4.664337 4.231380 5.212358 35 H 4.562685 3.779971 4.065106 5.580956 4.942167 36 H 3.396569 2.952242 5.333822 4.171886 3.800954 37 H 4.583016 4.585399 4.292715 5.540184 5.537590 38 H 3.965332 2.860465 4.912199 5.016833 4.174283 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330061 4.696270 7.080702 3.993445 5.207704 43 H 7.560500 8.280082 2.212981 8.906813 9.541343 44 H 5.405002 4.680730 8.118804 5.875290 5.197064 45 H 9.245225 9.498287 2.735605 10.610028 10.839688 46 H 7.320704 6.546647 2.670843 8.573781 7.909265 47 H 11.252727 11.133502 4.656008 12.615141 12.510777 48 H 9.752984 8.767695 4.633069 10.977092 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918226 2.537393 9.766434 0.000000 25 C 2.090236 7.695706 5.221106 8.150186 0.000000 26 C 9.003348 3.025037 11.070239 1.401045 9.316728 27 C 8.078587 3.766072 9.710873 1.400616 7.961517 28 C 10.076493 4.406672 12.172460 2.421670 10.187079 29 C 9.257047 4.947781 10.945540 2.421382 8.959813 30 C 10.190557 5.204645 12.115776 2.791943 10.024411 31 C 11.451340 6.618713 13.392894 4.230154 11.141247 32 H 4.771639 4.231918 4.832357 5.696926 5.925475 33 H 3.247463 3.810817 6.103122 4.673974 3.887819 34 H 2.644019 4.430027 5.190935 5.953015 4.134143 35 H 6.319817 4.864810 5.706906 4.855058 6.508481 36 H 5.987923 5.799208 4.310922 6.371328 6.459727 37 H 6.876795 4.681374 5.933980 5.332526 7.535321 38 H 3.771934 5.618752 5.064296 5.613402 3.253630 39 H 4.686728 7.215973 3.373129 7.353767 4.248610 40 H 4.576610 8.516309 2.162656 9.981158 5.824619 41 H 5.648947 9.387088 2.140922 9.782585 5.311071 42 H 1.081176 6.848193 4.882653 8.255976 3.151150 43 H 7.545269 1.079838 9.791165 2.941993 8.480710 44 H 3.134362 8.546851 5.754875 8.764134 1.080414 45 H 9.151764 2.730054 11.315509 2.161485 9.687336 46 H 7.431186 4.028047 8.798803 2.145881 7.197827 47 H 10.952637 5.071802 13.167736 3.406368 11.125349 48 H 9.584090 5.889878 11.097356 3.406282 9.060882 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777839 4.945370 6.873915 6.188584 7.049728 34 H 6.985799 6.416504 8.216171 7.736865 8.546346 35 H 6.174882 4.652194 7.114082 5.834929 6.967780 36 H 7.647697 6.341391 8.703454 7.575810 8.671485 37 H 6.463130 5.534452 7.556031 6.774801 7.691212 38 H 6.953309 5.251487 7.813092 6.339520 7.545550 39 H 8.744635 6.942997 9.630143 8.022094 9.308766 40 H 11.152240 10.223576 12.387283 11.555190 12.571282 41 H 11.163649 9.422912 12.095394 10.502768 11.794635 42 H 9.271279 8.578422 10.424453 9.811899 10.669315 43 H 2.918959 4.303483 4.249726 5.302153 5.278855 44 H 9.937166 8.431384 10.706463 9.320285 10.423645 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374538 3.334601 0.000000 34 H 9.924505 2.566976 1.782948 0.000000 35 H 8.216355 3.061723 4.256662 4.694777 0.000000 36 H 9.955443 2.505354 4.743357 4.526530 1.777876 37 H 9.003809 2.489527 4.906078 4.832811 1.774883 38 H 8.724920 4.038434 2.560078 3.504352 3.444076 39 H 10.465612 4.291176 4.512845 4.671383 3.443200 40 H 13.936264 4.519376 6.127594 4.697639 6.468639 41 H 12.945122 5.776038 6.578453 6.220291 5.492454 42 H 11.977023 4.679781 3.639204 2.536350 6.705825 43 H 6.621323 5.168725 4.626621 5.191911 5.927368 44 H 11.452004 6.865457 4.777050 5.185850 7.122940 45 H 4.587883 6.828333 5.988036 6.993165 6.630785 46 H 4.602633 5.585732 4.437684 5.914281 3.810976 47 H 2.673017 8.952833 7.771437 9.058228 8.129090 48 H 2.673021 8.063408 6.671890 8.275756 6.063587 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797243 0.000000 39 H 3.077625 4.621777 2.399859 0.000000 40 H 4.995298 6.212452 5.991677 4.955479 0.000000 41 H 4.453619 6.224433 4.735079 2.503623 4.296627 42 H 6.210643 6.993528 4.582497 5.349876 4.205967 43 H 6.844192 5.659192 6.596715 8.270922 9.355823 44 H 7.145236 8.296227 3.771422 4.611078 6.599777 45 H 7.949027 6.662817 7.476497 9.249032 11.191684 46 H 5.522667 4.943140 4.327209 5.919784 9.460111 47 H 9.684746 8.462121 8.848616 10.690279 13.295993 48 H 7.829895 7.198187 6.429640 8.000167 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429065 7.498149 0.000000 44 H 5.515669 4.167306 9.335123 0.000000 45 H 11.601649 9.297586 2.271425 10.387068 0.000000 46 H 8.400221 7.998493 4.771071 7.636410 4.294261 47 H 13.148884 11.253822 4.707473 11.655054 2.462724 48 H 10.447390 10.229892 6.321818 9.306449 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465950829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000446 -0.000003259 -0.000001834 2 9 0.000000268 -0.000002394 -0.000000566 3 9 -0.000000106 0.000001232 -0.000000307 4 8 -0.000000209 0.000001456 0.000000575 5 7 -0.000000036 -0.000001205 0.000002641 6 7 0.000000040 -0.000000228 -0.000001368 7 7 -0.000000182 0.000000314 0.000003744 8 7 -0.000000160 -0.000001176 0.000004820 9 7 -0.000000341 0.000002729 0.000000141 10 6 0.000000015 0.000000005 0.000000097 11 6 0.000000152 -0.000000449 -0.000001684 12 6 -0.000000060 -0.000001373 0.000001246 13 6 -0.000000044 0.000000379 -0.000000008 14 6 0.000000074 0.000001045 -0.000002812 15 6 0.000000286 -0.000000898 -0.000001627 16 6 0.000000130 -0.000000893 -0.000000321 17 6 -0.000000211 0.000001901 0.000000144 18 6 0.000000126 -0.000001173 -0.000001312 19 6 0.000000025 -0.000000628 -0.000000533 20 6 -0.000000232 0.000002219 0.000000107 21 6 -0.000000027 -0.000002010 0.000003521 22 6 0.000000370 -0.000002740 -0.000001494 23 6 -0.000000023 0.000000970 -0.000000160 24 6 0.000000142 -0.000000319 -0.000001009 25 6 -0.000000313 -0.000000048 0.000004672 26 6 0.000000209 -0.000001048 -0.000001225 27 6 -0.000000118 0.000001245 -0.000000527 28 6 0.000000057 -0.000000346 -0.000000972 29 6 -0.000000155 0.000002092 -0.000000211 30 6 -0.000000130 0.000001272 -0.000000396 31 6 -0.000000042 0.000002093 -0.000000194 32 1 0.000000249 -0.000001454 -0.000002093 33 1 0.000000016 -0.000001356 0.000001534 34 1 0.000000174 -0.000002612 0.000000841 35 1 -0.000000034 0.000001999 -0.000002389 36 1 0.000000047 0.000001486 -0.000002885 37 1 0.000000200 0.000000692 -0.000004045 38 1 -0.000000191 0.000001552 0.000001748 39 1 -0.000000300 0.000002868 0.000000451 40 1 0.000000212 -0.000001615 -0.000000690 41 1 -0.000000326 0.000003443 0.000000304 42 1 0.000000077 -0.000003125 0.000002959 43 1 0.000000437 -0.000003681 -0.000001646 44 1 -0.000000487 0.000001050 0.000005756 45 1 0.000000314 -0.000002323 -0.000001710 46 1 -0.000000181 0.000001918 -0.000000332 47 1 0.000000173 -0.000000938 -0.000001158 48 1 -0.000000328 0.000003333 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005756 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000039 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 8.19D-12 DEPred=-2.79D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.22109826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.153733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560147 2.611999 2 9 0 -3.552210 -0.911042 1.745659 3 9 0 -6.943072 -0.983044 -1.477811 4 8 0 -0.785011 0.298146 -1.230226 5 7 0 -2.192989 2.003643 0.779027 6 7 0 1.566533 -1.041452 0.239806 7 7 0 -1.985879 2.739949 -0.332025 8 7 0 -3.815952 3.469107 0.763784 9 7 0 8.688781 0.796568 -1.724863 10 6 0 -1.505402 -0.183538 -0.122289 11 6 0 -0.868995 -1.543425 0.285280 12 6 0 -1.379017 0.831673 1.039061 13 6 0 -2.976901 -0.398781 -0.489387 14 6 0 -0.780940 -2.493026 -0.912066 15 6 0 0.495680 -1.356661 0.897386 16 6 0 -3.934027 -0.757217 0.457706 17 6 0 -3.423580 -0.245645 -1.802504 18 6 0 2.664847 -0.936502 1.069393 19 6 0 -5.270647 -0.959330 0.161959 20 6 0 -4.756599 -0.439907 -2.153063 21 6 0 -3.293484 2.441128 1.410273 22 6 0 2.410086 -1.179611 2.391554 23 6 0 -5.655596 -0.793378 -1.159924 24 6 0 3.969123 -0.574431 0.483275 25 6 0 -2.982718 3.607690 -0.296081 26 6 0 5.153927 -0.668027 1.225169 27 6 0 4.027202 -0.127099 -0.842714 28 6 0 6.370074 -0.314288 0.662838 29 6 0 5.239219 0.227619 -1.415846 30 6 0 6.414219 0.135995 -0.662043 31 6 0 7.674200 0.501943 -1.251093 32 1 0 -1.523721 -1.975475 1.049582 33 1 0 -0.333124 1.138594 1.117547 34 1 0 -1.706394 0.406851 1.987942 35 1 0 -0.117200 -2.072653 -1.668211 36 1 0 -1.769026 -2.648652 -1.351138 37 1 0 -0.384580 -3.459309 -0.593082 38 1 0 -1.019291 1.235622 -1.346949 39 1 0 -2.698136 0.024361 -2.560901 40 1 0 -5.980147 -1.232971 0.932564 41 1 0 -5.100872 -0.322008 -3.173289 42 1 0 -3.660548 1.989028 2.321213 43 1 0 3.088546 -1.148528 3.231062 44 1 0 -3.105063 4.364413 -1.057459 45 1 0 5.132278 -1.031725 2.246787 46 1 0 3.108909 -0.059986 -1.414139 47 1 0 7.285548 -0.389793 1.238642 48 1 0 5.282095 0.576141 -2.441626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536151 4.239742 6.294796 0.000000 5 N 4.972939 3.358161 6.047884 2.988013 0.000000 6 N 2.561387 5.337240 8.681416 3.079817 4.867995 7 N 5.886518 4.483292 6.304544 2.865529 1.348880 8 N 7.040630 4.496592 5.884324 4.818472 2.186738 9 N 9.346854 12.837536 15.734767 9.499780 11.231181 10 C 3.803259 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119656 6.349561 2.386461 3.818172 12 C 3.568450 2.873866 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827549 14 C 3.954431 4.152843 6.369613 2.809249 5.007365 15 C 1.745487 4.159754 7.817683 2.984172 4.305182 16 C 5.219137 1.352135 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253781 9.939946 4.325982 5.685714 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815140 3.378827 5.778016 4.225759 1.341996 22 C 1.715946 6.003190 10.123842 5.050713 5.824230 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633962 11.094540 5.128281 6.686222 25 C 7.007674 4.991189 6.177033 4.081131 2.086263 26 C 4.701166 8.725067 12.399303 6.498726 7.830329 27 C 4.971842 8.047467 11.021928 4.846483 6.772067 28 C 6.076209 9.999017 13.500721 7.426575 8.871999 29 C 6.289650 9.411742 12.242457 6.027501 7.950437 30 C 6.757453 10.306455 13.428884 7.223436 8.924619 31 C 8.191467 11.705098 14.694258 8.461691 10.185181 32 H 2.791067 2.394224 6.061518 3.303418 4.044070 33 H 3.270000 3.867563 7.411385 2.534283 2.078943 34 H 3.209289 2.280917 6.431644 3.349234 2.061067 35 H 4.397433 4.980275 6.914914 2.501697 5.187877 36 H 4.821214 3.973560 5.437007 3.109103 5.134315 37 H 3.894859 4.690123 7.066007 3.832070 5.915815 38 H 5.159954 4.537407 6.326988 0.973331 2.546998 39 H 6.416325 4.488972 4.495267 2.346424 3.915079 40 H 6.945644 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430030 42 H 5.669828 2.958616 5.834446 4.872424 2.128915 43 H 2.452485 6.808999 11.083061 6.082795 6.621426 44 H 7.964800 5.990646 6.595628 4.684765 3.126946 45 H 4.427669 8.699772 12.636814 6.990886 8.063952 46 H 4.900804 7.421531 10.094474 3.914677 6.097432 47 H 6.778661 10.862125 14.497747 8.467732 9.786851 48 H 7.115447 9.888883 12.361824 6.193104 8.263610 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042076 2.254249 0.000000 9 N 7.613453 10.939154 13.027056 0.000000 10 C 3.209971 2.970122 4.411982 10.365820 0.000000 11 C 2.487135 4.469429 5.834295 10.043273 1.555770 12 C 3.581015 2.426865 3.601456 10.440358 1.547696 13 C 4.646239 3.295227 4.151506 11.791667 1.531796 14 C 2.990737 5.401144 6.896869 10.057718 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533828 16 C 5.512207 4.080335 4.239037 12.903997 2.561976 17 C 5.450282 3.625337 4.532016 12.157366 2.550762 18 C 1.380407 6.091758 7.842420 6.862885 4.402049 19 C 6.838116 4.971760 4.699934 14.195384 3.854831 20 C 6.787465 4.593969 4.967212 13.508904 3.841881 21 C 6.092464 2.198801 1.321991 12.494332 3.526309 22 C 2.315316 6.488863 7.938751 7.763516 4.758426 23 C 7.360702 5.161070 5.025308 14.443277 4.321192 24 C 2.459639 6.863810 8.777032 5.388013 5.521769 25 C 6.526667 1.322102 1.355286 12.089984 4.072601 26 C 3.738955 8.063249 9.888756 4.831451 6.811537 27 C 2.839504 6.681161 8.776594 4.833391 5.579597 28 C 4.876652 8.952099 10.866435 3.508777 7.915595 29 C 4.223783 7.725834 9.861752 3.509797 6.879843 30 C 5.069494 8.800632 10.853526 2.596070 7.944421 31 C 6.473673 9.958438 12.036918 1.157859 9.274113 32 H 3.328334 4.935348 5.914345 10.939697 2.141181 33 H 3.021875 2.719779 4.205536 9.465255 2.158578 34 H 3.983166 3.302077 3.914871 11.045201 2.200462 35 H 2.745698 5.332775 7.092705 9.261800 2.808155 36 H 4.029907 5.488409 6.788944 11.017030 2.767011 37 H 3.216609 6.408050 7.849735 10.085598 3.494075 38 H 3.793329 2.056055 4.155113 9.725341 1.936520 39 H 5.212228 3.584637 4.916230 11.443652 2.722621 40 H 7.580829 5.773860 5.178973 15.045212 4.715651 41 H 7.524699 5.210714 5.614634 13.910560 4.717539 42 H 6.390496 3.226154 2.154151 13.049852 3.916044 43 H 3.357917 7.318855 8.664993 7.727045 5.768928 44 H 7.261548 2.101835 2.150317 12.339761 4.910938 45 H 4.091773 8.458366 10.125592 5.636078 7.098644 46 H 2.465306 5.913330 8.071651 5.653778 4.793329 47 H 5.842043 9.910683 11.762648 3.486958 8.898060 48 H 4.859227 7.871208 10.070668 3.488245 7.212943 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851138 4.491654 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413638 5.877777 4.268770 2.216170 19 C 4.441950 4.372847 2.449436 4.864485 5.826598 20 C 4.719824 4.818156 2.436562 4.643407 6.142647 21 C 4.797960 2.528503 3.431329 6.004332 5.389250 22 C 3.914220 4.497978 6.158664 4.777197 2.434920 23 C 5.055960 5.075968 2.789396 5.168414 6.510607 24 C 4.938172 5.557754 7.015994 5.309528 3.584436 25 C 5.598196 3.472856 4.011137 6.515059 6.178057 26 C 6.158352 6.705453 8.313998 6.566662 4.720268 27 C 5.220258 5.804096 7.018270 5.359165 4.124491 28 C 7.352377 7.842397 9.418105 7.639649 5.970768 29 C 6.583366 7.084666 8.291883 6.625558 5.510186 30 C 7.534127 8.007012 9.407918 7.664501 6.299916 31 C 8.917968 9.344210 10.716224 8.976312 7.720203 32 H 1.095213 2.810895 2.639341 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184319 2.638500 34 H 2.721005 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446553 2.690524 3.761482 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905857 40 H 5.161321 5.044253 3.425975 5.658811 6.477103 41 H 5.600209 5.738212 3.423518 5.337439 6.997306 42 H 4.941257 2.861603 3.750798 6.231777 5.522241 43 H 4.949314 5.355856 7.154964 5.826330 3.494613 44 H 6.457979 4.455881 4.798661 7.242041 7.036864 45 H 6.334400 6.879522 8.581728 6.861480 4.839888 46 H 4.573001 5.191794 6.164984 4.615484 3.722027 47 H 8.290738 8.752514 10.406921 8.609144 6.866848 48 H 7.054395 7.520032 8.542407 6.965611 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767129 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398101 4.190180 6.857572 4.126812 4.810242 22 C 6.645747 7.245280 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744996 1.475048 9.253364 9.116283 25 C 4.530519 4.160753 7.376259 5.128557 4.793545 26 C 9.120738 9.105979 2.508359 10.482701 10.472966 27 C 8.091311 7.513282 2.483405 9.388929 8.886508 28 C 10.315657 10.099421 3.779041 11.669334 11.478151 29 C 9.414273 8.684329 3.762843 10.693718 10.045171 30 C 10.446906 9.911034 4.266838 11.764982 11.284590 31 C 11.800696 11.136592 5.705033 13.103477 12.499016 32 H 2.764787 3.838773 4.315548 3.982447 4.802750 33 H 4.122619 4.471435 3.646392 5.449180 5.723258 34 H 2.942622 4.212121 4.664341 4.231379 5.212358 35 H 4.562682 3.779967 4.065108 5.580952 4.942162 36 H 3.396567 2.952240 5.333822 4.171884 3.800951 37 H 4.583016 4.585397 4.292713 5.540183 5.537588 38 H 3.965334 2.860470 4.912200 5.016836 4.174288 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330062 4.696271 7.080706 3.993447 5.207705 43 H 7.560500 8.280084 2.212982 8.906813 9.541345 44 H 5.404998 4.680724 8.118809 5.875285 5.197058 45 H 9.245218 9.498284 2.735606 10.610024 10.839687 46 H 7.320716 6.546657 2.670844 8.573790 7.909271 47 H 11.252720 11.133498 4.656008 12.615136 12.510774 48 H 9.752993 8.767701 4.633070 10.977098 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918231 2.537394 9.766435 0.000000 25 C 2.090236 7.695711 5.221102 8.150192 0.000000 26 C 9.003325 3.025035 11.070238 1.401045 9.316703 27 C 8.078625 3.766077 9.710877 1.400617 7.961560 28 C 10.076474 4.406671 12.172458 2.421670 10.187058 29 C 9.257083 4.947786 10.945543 2.421382 8.959855 30 C 10.190565 5.204647 12.115776 2.791944 10.024421 31 C 11.451349 6.618716 13.392895 4.230155 11.141257 32 H 4.771640 4.231917 4.832355 5.696926 5.925472 33 H 3.247463 3.810823 6.103121 4.673980 3.887818 34 H 2.644020 4.430031 5.190935 5.953019 4.134143 35 H 6.319815 4.864811 5.706902 4.855059 6.508474 36 H 5.987922 5.799207 4.310919 6.371328 6.459722 37 H 6.876795 4.681370 5.933979 5.332522 7.535317 38 H 3.771932 5.618753 5.064300 5.613403 3.253625 39 H 4.686728 7.215975 3.373129 7.353769 4.248605 40 H 4.576611 8.516308 2.162656 9.981158 5.824616 41 H 5.648947 9.387089 2.140922 9.782586 5.311067 42 H 1.081176 6.848199 4.882654 8.255981 3.151150 43 H 7.545278 1.079838 9.791165 2.941995 8.480719 44 H 3.134362 8.546857 5.754870 8.764140 1.080414 45 H 9.151718 2.730047 11.315508 2.161486 9.687286 46 H 7.431253 4.028053 8.798809 2.145880 7.197904 47 H 10.952602 5.071799 13.167733 3.406368 11.125310 48 H 9.584146 5.889884 11.097361 3.406282 9.060948 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148986 8.075959 7.527902 8.390402 33 H 5.777819 4.945407 6.873900 6.188616 7.049736 34 H 6.985785 6.416529 8.216160 7.736888 8.546352 35 H 6.174900 4.652171 7.114096 5.834908 6.967777 36 H 7.647713 6.341371 8.703466 7.575792 8.671482 37 H 6.463153 5.534415 7.556047 6.774768 7.691204 38 H 6.953294 5.251510 7.813078 6.339540 7.545551 39 H 8.744634 6.943003 9.630142 8.022099 9.308767 40 H 11.152236 10.223581 12.387280 11.555194 12.571282 41 H 11.163649 9.422914 12.095393 10.502769 11.794636 42 H 9.271258 8.578458 10.424436 9.811933 10.669324 43 H 2.918953 4.303492 4.249724 5.302163 5.278860 44 H 9.937140 8.431429 10.706441 9.320329 10.423655 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374546 3.334601 0.000000 34 H 9.924512 2.566976 1.782948 0.000000 35 H 8.216352 3.061723 4.256662 4.694777 0.000000 36 H 9.955440 2.505353 4.743358 4.526530 1.777876 37 H 9.003800 2.489528 4.906078 4.832812 1.774883 38 H 8.724922 4.038435 2.560074 3.504350 3.444076 39 H 10.465613 4.291175 4.512845 4.671384 3.443196 40 H 13.936265 4.519374 6.127593 4.697638 6.468636 41 H 12.945122 5.776037 6.578453 6.220291 5.492450 42 H 11.977033 4.679783 3.639203 2.536351 6.705824 43 H 6.621328 5.168724 4.626630 5.191917 5.927368 44 H 11.452016 6.865453 4.777049 5.185850 7.122932 45 H 4.587883 6.828345 5.987996 6.993135 6.630819 46 H 4.602633 5.585721 4.437750 5.914325 3.810926 47 H 2.673017 8.952840 7.771409 9.058206 8.129113 48 H 2.673021 8.063399 6.671937 8.275790 6.063552 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077624 4.621775 2.399865 0.000000 40 H 4.995296 6.212451 5.991679 4.955479 0.000000 41 H 4.453616 6.224430 4.735085 2.503623 4.296627 42 H 6.210643 6.993530 4.582496 5.349877 4.205968 43 H 6.844190 5.659187 6.596718 8.270925 9.355823 44 H 7.145230 8.296222 3.771417 4.611072 6.599774 45 H 7.949058 6.662863 7.476470 9.249031 11.191679 46 H 5.522627 4.943075 4.327257 5.919794 9.460119 47 H 9.684767 8.462151 8.848593 10.690276 13.295987 48 H 7.829864 7.198136 6.429673 8.000174 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429066 7.498157 0.000000 44 H 5.515663 4.167306 9.335134 0.000000 45 H 11.601650 9.297542 2.271405 10.387017 0.000000 46 H 8.400224 7.998554 4.771083 7.636490 4.294261 47 H 13.148883 11.253789 4.707466 11.655013 2.462723 48 H 10.447392 10.229943 6.321830 9.306521 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463769476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2826 2480. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000237 -0.000002817 -0.000001831 2 9 0.000000156 -0.000002437 -0.000000614 3 9 -0.000000202 0.000001227 -0.000000326 4 8 -0.000000101 0.000001220 0.000000514 5 7 0.000000053 -0.000001097 0.000003183 6 7 0.000000253 -0.000000026 -0.000001377 7 7 -0.000000449 0.000000137 0.000003647 8 7 -0.000000119 -0.000001017 0.000004627 9 7 -0.000000044 0.000002789 0.000000007 10 6 0.000000063 -0.000000158 0.000000257 11 6 0.000000076 -0.000000456 -0.000001532 12 6 0.000000178 -0.000001427 0.000001375 13 6 -0.000000089 0.000000363 -0.000000251 14 6 0.000000074 0.000001047 -0.000002827 15 6 0.000000153 -0.000001380 -0.000001570 16 6 0.000000112 -0.000000835 -0.000000301 17 6 -0.000000192 0.000001920 0.000000267 18 6 0.000000128 -0.000001016 -0.000001464 19 6 0.000000051 -0.000000640 -0.000000429 20 6 -0.000000217 0.000002250 0.000000146 21 6 0.000000014 -0.000002257 0.000003186 22 6 0.000000414 -0.000002970 -0.000001618 23 6 0.000000109 0.000000956 -0.000000198 24 6 -0.000000090 -0.000000191 -0.000001141 25 6 -0.000000588 0.000000417 0.000004856 26 6 0.000000182 -0.000001179 -0.000001177 27 6 -0.000000123 0.000001267 -0.000000404 28 6 0.000000288 -0.000000291 -0.000001008 29 6 -0.000000229 0.000002109 -0.000000201 30 6 -0.000000008 0.000001252 -0.000000416 31 6 -0.000000512 0.000002019 0.000000020 32 1 0.000000372 -0.000001368 -0.000002217 33 1 0.000000011 -0.000001446 0.000001581 34 1 0.000000232 -0.000002533 0.000000704 35 1 -0.000000016 0.000001984 -0.000002425 36 1 0.000000085 0.000001496 -0.000002873 37 1 0.000000207 0.000000663 -0.000004040 38 1 -0.000000293 0.000001577 0.000001695 39 1 -0.000000271 0.000002870 0.000000461 40 1 0.000000193 -0.000001614 -0.000000685 41 1 -0.000000336 0.000003432 0.000000295 42 1 0.000000138 -0.000003080 0.000002908 43 1 0.000000466 -0.000003702 -0.000001605 44 1 -0.000000418 0.000001002 0.000005802 45 1 0.000000337 -0.000002377 -0.000001772 46 1 -0.000000100 0.000001951 -0.000000275 47 1 0.000000149 -0.000000990 -0.000001195 48 1 -0.000000336 0.000003358 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005802 RMS 0.000001586 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 0.000000074 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.41D-11 DEPred=-2.15D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.47787349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12611 D5 -2.89203 -0.00000 0.00000 -0.00001 -0.00001 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00001 -0.00001 -0.81316 D7 1.30980 -0.00000 0.00000 -0.00001 -0.00001 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01458 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 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D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11944 D105 3.13464 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.808268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560124 2.612007 2 9 0 -3.552215 -0.911036 1.745661 3 9 0 -6.943071 -0.983047 -1.477813 4 8 0 -0.785010 0.298136 -1.230226 5 7 0 -2.192991 2.003645 0.779019 6 7 0 1.566533 -1.041451 0.239808 7 7 0 -1.985882 2.739948 -0.332035 8 7 0 -3.815954 3.469109 0.763774 9 7 0 8.688782 0.796568 -1.724863 10 6 0 -1.505402 -0.183542 -0.122288 11 6 0 -0.868994 -1.543426 0.285288 12 6 0 -1.379018 0.831676 1.039058 13 6 0 -2.976901 -0.398786 -0.489387 14 6 0 -0.780939 -2.493032 -0.912054 15 6 0 0.495680 -1.356657 0.897392 16 6 0 -3.934029 -0.757216 0.457708 17 6 0 -3.423578 -0.245654 -1.802505 18 6 0 2.664847 -0.936497 1.069395 19 6 0 -5.270649 -0.959328 0.161959 20 6 0 -4.756597 -0.439916 -2.153064 21 6 0 -3.293486 2.441130 1.410263 22 6 0 2.410088 -1.179598 2.391557 23 6 0 -5.655595 -0.793382 -1.159925 24 6 0 3.969123 -0.574429 0.483275 25 6 0 -2.982719 3.607691 -0.296092 26 6 0 5.153933 -0.668071 1.225154 27 6 0 4.027196 -0.127053 -0.842700 28 6 0 6.370081 -0.314332 0.662823 29 6 0 5.239213 0.227665 -1.415832 30 6 0 6.414219 0.135996 -0.662043 31 6 0 7.674200 0.501944 -1.251093 32 1 0 -1.523719 -1.975474 1.049592 33 1 0 -0.333125 1.138596 1.117544 34 1 0 -1.706395 0.406857 1.987941 35 1 0 -0.117199 -2.072662 -1.668201 36 1 0 -1.769025 -2.648661 -1.351124 37 1 0 -0.384577 -3.459313 -0.593066 38 1 0 -1.019294 1.235610 -1.346958 39 1 0 -2.698133 0.024346 -2.560901 40 1 0 -5.980150 -1.232965 0.932565 41 1 0 -5.100868 -0.322022 -3.173291 42 1 0 -3.660550 1.989033 2.321204 43 1 0 3.088549 -1.148505 3.231065 44 1 0 -3.105063 4.364412 -1.057470 45 1 0 5.132288 -1.031807 2.246758 46 1 0 3.108899 -0.059906 -1.414113 47 1 0 7.285559 -0.389873 1.238614 48 1 0 5.282084 0.576222 -2.441600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536143 4.239743 6.294795 0.000000 5 N 4.972930 3.358161 6.047883 2.988016 0.000000 6 N 2.561388 5.337245 8.681417 3.079813 4.867995 7 N 5.886510 4.483291 6.304540 2.865534 1.348880 8 N 7.040621 4.496591 5.884324 4.818478 2.186739 9 N 9.346852 12.837540 15.734767 9.499780 11.231181 10 C 3.803253 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349564 2.386459 3.818174 12 C 3.568441 2.873868 6.370757 2.405652 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954434 4.152847 6.369616 2.809247 5.007367 15 C 1.745486 4.159759 7.817685 2.984169 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253786 9.939946 4.325978 5.685713 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143652 4.597845 21 C 5.815131 3.378824 5.778014 4.225762 1.341996 22 C 1.715946 6.003196 10.123845 5.050709 5.824229 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633967 11.094540 5.128278 6.686223 25 C 7.007666 4.991189 6.177032 4.081138 2.086264 26 C 4.701166 8.725077 12.399304 6.498730 7.830351 27 C 4.971840 8.047466 11.021927 4.846472 6.772044 28 C 6.076209 9.999027 13.500723 7.426579 8.872019 29 C 6.289648 9.411741 12.242455 6.027493 7.950417 30 C 6.757452 10.306460 13.428884 7.223435 8.924619 31 C 8.191466 11.705103 14.694258 8.461690 10.185181 32 H 2.791067 2.394230 6.061523 3.303417 4.044072 33 H 3.269988 3.867565 7.411385 2.534284 2.078944 34 H 3.209281 2.280919 6.431645 3.349234 2.061067 35 H 4.397435 4.980278 6.914914 2.501695 5.187878 36 H 4.821216 3.973561 5.437010 3.109102 5.134317 37 H 3.894865 4.690127 7.066011 3.832067 5.915816 38 H 5.159949 4.537407 6.326982 0.973331 2.547002 39 H 6.416320 4.488973 4.495267 2.346422 3.915081 40 H 6.945648 2.580627 2.607603 5.831931 4.984154 41 H 8.321791 5.190506 2.589462 4.773544 5.430030 42 H 5.669819 2.958612 5.834444 4.872425 2.128915 43 H 2.452485 6.809005 11.083064 6.082790 6.621422 44 H 7.964791 5.990646 6.595629 4.684773 3.126947 45 H 4.427669 8.699786 12.636816 6.990893 8.063990 46 H 4.900802 7.421525 10.094471 3.914656 6.097385 47 H 6.778662 10.862138 14.497750 8.467739 9.786882 48 H 7.115444 9.888879 12.361821 6.193092 8.263575 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939156 13.027057 0.000000 10 C 3.209970 2.970126 4.411985 10.365821 0.000000 11 C 2.487135 4.469432 5.834298 10.043274 1.555769 12 C 3.581016 2.426867 3.601457 10.440358 1.547696 13 C 4.646239 3.295228 4.151510 11.791667 1.531797 14 C 2.990736 5.401147 6.896872 10.057720 2.546041 15 C 1.295568 4.944877 6.472717 8.867892 2.533826 16 C 5.512210 4.080334 4.239037 12.904000 2.561977 17 C 5.450279 3.625338 4.532021 12.157365 2.550762 18 C 1.380407 6.091759 7.842420 6.862884 4.402048 19 C 6.838118 4.971757 4.699934 14.195385 3.854832 20 C 6.787463 4.593968 4.967215 13.508903 3.841881 21 C 6.092465 2.198800 1.321991 12.494332 3.526310 22 C 2.315317 6.488863 7.938750 7.763514 4.758424 23 C 7.360701 5.161067 5.025308 14.443277 4.321192 24 C 2.459640 6.863811 8.777033 5.388013 5.521768 25 C 6.526669 1.322102 1.355286 12.089985 4.072606 26 C 3.738951 8.063274 9.888782 4.831451 6.811542 27 C 2.839509 6.681136 8.776568 4.833391 5.579590 28 C 4.876650 8.952121 10.866459 3.508777 7.915601 29 C 4.223787 7.725812 9.861728 3.509797 6.879838 30 C 5.069494 8.800634 10.853526 2.596070 7.944421 31 C 6.473674 9.958439 12.036918 1.157859 9.274114 32 H 3.328334 4.935351 5.914348 10.939698 2.141181 33 H 3.021875 2.719781 4.205537 9.465255 2.158579 34 H 3.983167 3.302077 3.914871 11.045202 2.200462 35 H 2.745697 5.332779 7.092709 9.261803 2.808155 36 H 4.029905 5.488413 6.788949 11.017032 2.767011 37 H 3.216608 6.408053 7.849738 10.085600 3.494075 38 H 3.793328 2.056062 4.155119 9.725343 1.936520 39 H 5.212223 3.584639 4.916236 11.443649 2.722620 40 H 7.580832 5.773857 5.178970 15.045215 4.715652 41 H 7.524696 5.210713 5.614637 13.910558 4.717539 42 H 6.390497 3.226153 2.154151 13.049852 3.916044 43 H 3.357917 7.318852 8.664990 7.727039 5.768926 44 H 7.261550 2.101835 2.150317 12.339761 4.910944 45 H 4.091766 8.458407 10.125637 5.636078 7.098652 46 H 2.465315 5.913279 8.071600 5.653778 4.793315 47 H 5.842040 9.910718 11.762687 3.486958 8.898068 48 H 4.859232 7.871169 10.070626 3.488245 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393396 3.851141 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887162 18 C 3.670316 4.413637 5.877776 4.268769 2.216169 19 C 4.441953 4.372847 2.449437 4.864488 5.826601 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389249 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055962 5.075968 2.789396 5.168416 6.510608 24 C 4.938171 5.557754 7.015994 5.309527 3.584436 25 C 5.598200 3.472858 4.011141 6.515065 6.178059 26 C 6.158348 6.705469 8.314001 6.566647 4.720265 27 C 5.220264 5.804078 7.018265 5.359182 4.124494 28 C 7.352375 7.842411 9.418110 7.639638 5.970766 29 C 6.583371 7.084651 8.291879 6.625573 5.510189 30 C 7.534128 8.007012 9.407918 7.664502 6.299917 31 C 8.917969 9.344210 10.716224 8.976314 7.720203 32 H 1.095212 2.810896 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638498 34 H 2.721006 1.089966 2.898344 4.204260 3.024634 35 H 2.159029 4.166127 3.517010 1.090422 2.733231 36 H 2.170125 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446556 2.690521 3.761479 3.748613 39 H 3.728867 3.918106 2.132587 3.568126 4.905854 40 H 5.161324 5.044254 3.425975 5.658815 6.477107 41 H 5.600210 5.738211 3.423517 5.337440 6.997305 42 H 4.941256 2.861602 3.750797 6.231776 5.522240 43 H 4.949314 5.355853 7.154964 5.826330 3.494613 44 H 6.457984 4.455883 4.798667 7.242047 7.036865 45 H 6.334391 6.879550 8.581733 6.861453 4.839881 46 H 4.573011 5.191759 6.164975 4.615518 3.722033 47 H 8.290733 8.752536 10.406928 8.609126 6.866845 48 H 7.054402 7.520007 8.542401 6.965636 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398098 4.190180 6.857572 4.126809 4.810241 22 C 6.645750 7.245278 1.368252 8.000834 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744993 1.475048 9.253366 9.116280 25 C 4.530520 4.160758 7.376259 5.128557 4.793549 26 C 9.120744 9.105979 2.508358 10.482706 10.472966 27 C 8.091309 7.513277 2.483405 9.388927 8.886504 28 C 10.315663 10.099422 3.779041 11.669339 11.478151 29 C 9.414271 8.684325 3.762842 10.693716 10.045167 30 C 10.446909 9.911032 4.266838 11.764984 11.284589 31 C 11.800698 11.136590 5.705032 13.103478 12.499014 32 H 2.764792 3.838775 4.315548 3.982452 4.802754 33 H 4.122620 4.471435 3.646391 5.449181 5.723258 34 H 2.942624 4.212121 4.664342 4.231380 5.212358 35 H 4.562683 3.779965 4.065106 5.580954 4.942162 36 H 3.396569 2.952242 5.333820 4.171886 3.800954 37 H 4.583019 4.585398 4.292711 5.540188 5.537591 38 H 3.965331 2.860463 4.912199 5.016832 4.174281 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330059 4.696271 7.080706 3.993444 5.207705 43 H 7.560504 8.280082 2.212982 8.906817 9.541344 44 H 5.405000 4.680731 8.118809 5.875286 5.197063 45 H 9.245226 9.498285 2.735605 10.610030 10.839687 46 H 7.320710 6.546649 2.670844 8.573785 7.909265 47 H 11.252729 11.133500 4.656008 12.615143 12.510775 48 H 9.752988 8.767695 4.633069 10.977095 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758938 8.821418 0.000000 24 C 7.918232 2.537393 9.766435 0.000000 25 C 2.090236 7.695710 5.221103 8.150193 0.000000 26 C 9.003349 3.025036 11.070239 1.401045 9.316729 27 C 8.078601 3.766073 9.710874 1.400616 7.961533 28 C 10.076496 4.406671 12.172460 2.421670 10.187082 29 C 9.257062 4.947782 10.945541 2.421382 8.959830 30 C 10.190566 5.204645 12.115776 2.791943 10.024422 31 C 11.451349 6.618713 13.392894 4.230154 11.141258 32 H 4.771640 4.231917 4.832360 5.696925 5.925476 33 H 3.247463 3.810820 6.103121 4.673980 3.887820 34 H 2.644019 4.430031 5.190936 5.953020 4.134144 35 H 6.319815 4.864810 5.706902 4.855058 6.508479 36 H 5.987923 5.799206 4.310922 6.371327 6.459728 37 H 6.876795 4.681370 5.933982 5.332521 7.535322 38 H 3.771935 5.618752 5.064294 5.613404 3.253633 39 H 4.686730 7.215971 3.373129 7.353764 4.248613 40 H 4.576607 8.516313 2.162656 9.981161 5.824615 41 H 5.648947 9.387088 2.140922 9.782583 5.311070 42 H 1.081176 6.848198 4.882653 8.255982 3.151150 43 H 7.545275 1.079838 9.791167 2.941993 8.480715 44 H 3.134362 8.546855 5.754872 8.764141 1.080414 45 H 9.151759 2.730052 11.315510 2.161486 9.687330 46 H 7.431206 4.028048 8.798804 2.145880 7.197850 47 H 10.952636 5.071801 13.167736 3.406368 11.125348 48 H 9.584108 5.889879 11.097357 3.406282 9.060904 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777840 4.945384 6.873917 6.188597 7.049736 34 H 6.985801 6.416514 8.216174 7.736875 8.546353 35 H 6.174886 4.652189 7.114085 5.834925 6.967779 36 H 7.647699 6.341387 8.703455 7.575806 8.671484 37 H 6.463130 5.534439 7.556029 6.774789 7.691205 38 H 6.953308 5.251494 7.813092 6.339527 7.545553 39 H 8.744632 6.942996 9.630140 8.022093 9.308763 40 H 11.152243 10.223580 12.387286 11.555194 12.571285 41 H 11.163647 9.422909 12.095392 10.502766 11.794633 42 H 9.271281 8.578436 10.424456 9.811913 10.669324 43 H 2.918957 4.303484 4.249725 5.302155 5.278855 44 H 9.937166 8.431401 10.706466 9.320302 10.423655 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374546 3.334601 0.000000 34 H 9.924512 2.566976 1.782948 0.000000 35 H 8.216354 3.061723 4.256663 4.694777 0.000000 36 H 9.955442 2.505353 4.743358 4.526529 1.777876 37 H 9.003802 2.489528 4.906078 4.832812 1.774883 38 H 8.724924 4.038434 2.560079 3.504352 3.444073 39 H 10.465610 4.291176 4.512845 4.671383 3.443193 40 H 13.936267 4.519380 6.127594 4.697640 6.468638 41 H 12.945120 5.776040 6.578452 6.220291 5.492448 42 H 11.977032 4.679782 3.639203 2.536350 6.705823 43 H 6.621323 5.168724 4.626625 5.191916 5.927368 44 H 11.452016 6.865458 4.777051 5.185851 7.122939 45 H 4.587883 6.828334 5.988031 6.993163 6.630792 46 H 4.602632 5.585731 4.437705 5.914296 3.810965 47 H 2.673017 8.952834 7.771436 9.058228 8.129095 48 H 2.673021 8.063407 6.671907 8.275769 6.063579 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797241 0.000000 39 H 3.077624 4.621774 2.399858 0.000000 40 H 4.995298 6.212456 5.991676 4.955479 0.000000 41 H 4.453619 6.224432 4.735077 2.503623 4.296627 42 H 6.210642 6.993529 4.582498 5.349878 4.205964 43 H 6.844191 5.659188 6.596716 8.270921 9.355829 44 H 7.145238 8.296228 3.771424 4.611081 6.599773 45 H 7.949031 6.662821 7.476492 9.249029 11.191687 46 H 5.522659 4.943123 4.327222 5.919784 9.460115 47 H 9.684749 8.462122 8.848614 10.690276 13.295996 48 H 7.829888 7.198171 6.429650 8.000166 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429064 7.498155 0.000000 44 H 5.515668 4.167305 9.335128 0.000000 45 H 11.601647 9.297582 2.271420 10.387062 0.000000 46 H 8.400219 7.998512 4.771073 7.636433 4.294261 47 H 13.148881 11.253822 4.707470 11.655053 2.462724 48 H 10.447387 10.229909 6.321820 9.306473 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464039941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1345 233. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000642 -0.000003571 -0.000001858 2 9 0.000000370 -0.000002403 -0.000000550 3 9 0.000000026 0.000001245 -0.000000279 4 8 -0.000000261 0.000001662 0.000000610 5 7 -0.000000196 -0.000001164 0.000002325 6 7 -0.000000107 -0.000000419 -0.000001325 7 7 0.000000056 0.000000458 0.000003664 8 7 -0.000000197 -0.000001421 0.000004974 9 7 -0.000000427 0.000002712 0.000000183 10 6 -0.000000014 0.000000146 -0.000000117 11 6 0.000000175 -0.000000380 -0.000001717 12 6 -0.000000115 -0.000001395 0.000001148 13 6 -0.000000010 0.000000347 0.000000230 14 6 0.000000077 0.000000994 -0.000002836 15 6 0.000000326 -0.000000660 -0.000001667 16 6 0.000000100 -0.000000904 -0.000000410 17 6 -0.000000247 0.000001909 0.000000063 18 6 0.000000140 -0.000001295 -0.000001130 19 6 0.000000082 -0.000000614 -0.000000532 20 6 -0.000000184 0.000002212 0.000000102 21 6 -0.000000189 -0.000001741 0.000003761 22 6 0.000000241 -0.000002445 -0.000001437 23 6 -0.000000252 0.000000946 -0.000000185 24 6 0.000000277 -0.000000407 -0.000000882 25 6 -0.000000063 -0.000000378 0.000004701 26 6 0.000000386 -0.000001016 -0.000001289 27 6 -0.000000036 0.000001386 -0.000000741 28 6 -0.000000089 -0.000000230 -0.000001201 29 6 0.000000144 0.000002030 -0.000000070 30 6 -0.000000026 0.000001324 -0.000000498 31 6 -0.000000285 0.000002009 -0.000000086 32 1 0.000000164 -0.000001476 -0.000002025 33 1 0.000000017 -0.000001347 0.000001484 34 1 0.000000135 -0.000002613 0.000000902 35 1 -0.000000040 0.000002003 -0.000002343 36 1 0.000000016 0.000001470 -0.000002905 37 1 0.000000190 0.000000674 -0.000004037 38 1 -0.000000176 0.000001497 0.000001780 39 1 -0.000000302 0.000002877 0.000000450 40 1 0.000000213 -0.000001612 -0.000000719 41 1 -0.000000339 0.000003442 0.000000303 42 1 0.000000061 -0.000003146 0.000002998 43 1 0.000000429 -0.000003674 -0.000001665 44 1 -0.000000497 0.000001053 0.000005726 45 1 0.000000280 -0.000002304 -0.000001644 46 1 -0.000000256 0.000001854 -0.000000348 47 1 0.000000107 -0.000000908 -0.000001143 48 1 -0.000000345 0.000003272 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005726 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000114 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= 4.41D-11 DEPred=-1.81D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.93497642D-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: 0.27298 0.72702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.110141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560136 2.612002 2 9 0 -3.552213 -0.911041 1.745658 3 9 0 -6.943071 -0.983044 -1.477815 4 8 0 -0.785010 0.298143 -1.230225 5 7 0 -2.192991 2.003643 0.779026 6 7 0 1.566533 -1.041452 0.239806 7 7 0 -1.985881 2.739949 -0.332026 8 7 0 -3.815954 3.469107 0.763784 9 7 0 8.688782 0.796565 -1.724865 10 6 0 -1.505402 -0.183540 -0.122288 11 6 0 -0.868994 -1.543426 0.285283 12 6 0 -1.379018 0.831673 1.039061 13 6 0 -2.976901 -0.398783 -0.489387 14 6 0 -0.780939 -2.493028 -0.912062 15 6 0 0.495680 -1.356659 0.897388 16 6 0 -3.934028 -0.757217 0.457705 17 6 0 -3.423578 -0.245647 -1.802505 18 6 0 2.664847 -0.936499 1.069394 19 6 0 -5.270648 -0.959330 0.161956 20 6 0 -4.756597 -0.439908 -2.153065 21 6 0 -3.293486 2.441127 1.410271 22 6 0 2.410087 -1.179605 2.391555 23 6 0 -5.655595 -0.793379 -1.159927 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982719 3.607691 -0.296081 26 6 0 5.153929 -0.668037 1.225165 27 6 0 4.027201 -0.127089 -0.842712 28 6 0 6.370076 -0.314299 0.662834 29 6 0 5.239218 0.227629 -1.415844 30 6 0 6.414219 0.135994 -0.662044 31 6 0 7.674200 0.501941 -1.251095 32 1 0 -1.523720 -1.975475 1.049586 33 1 0 -0.333125 1.138594 1.117548 34 1 0 -1.706395 0.406851 1.987943 35 1 0 -0.117199 -2.072655 -1.668208 36 1 0 -1.769025 -2.648655 -1.351133 37 1 0 -0.384577 -3.459310 -0.593077 38 1 0 -1.019293 1.235618 -1.346951 39 1 0 -2.698133 0.024357 -2.560901 40 1 0 -5.980149 -1.232969 0.932561 41 1 0 -5.100868 -0.322010 -3.173291 42 1 0 -3.660550 1.989027 2.321211 43 1 0 3.088547 -1.148518 3.231063 44 1 0 -3.105064 4.364415 -1.057458 45 1 0 5.132281 -1.031744 2.246780 46 1 0 3.108907 -0.059968 -1.414134 47 1 0 7.285551 -0.389812 1.238634 48 1 0 5.282092 0.576158 -2.441621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536146 4.239743 6.294796 0.000000 5 N 4.972933 3.358161 6.047883 2.988015 0.000000 6 N 2.561387 5.337243 8.681417 3.079815 4.867996 7 N 5.886512 4.483291 6.304541 2.865532 1.348880 8 N 7.040624 4.496591 5.884324 4.818476 2.186739 9 N 9.346853 12.837539 15.734766 9.499780 11.231184 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568445 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954433 4.152845 6.369615 2.809248 5.007366 15 C 1.745486 4.159757 7.817685 2.984170 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216642 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253785 9.939946 4.325979 5.685714 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815134 3.378825 5.778015 4.225761 1.341996 22 C 1.715946 6.003193 10.123844 5.050709 5.824229 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633965 11.094540 5.128279 6.686224 25 C 7.007669 4.991189 6.177032 4.081135 2.086264 26 C 4.701166 8.725072 12.399303 6.498725 7.830335 27 C 4.971841 8.047469 11.021927 4.846479 6.772064 28 C 6.076209 9.999022 13.500722 7.426575 8.872005 29 C 6.289650 9.411744 12.242456 6.027499 7.950435 30 C 6.757453 10.306458 13.428884 7.223435 8.924621 31 C 8.191467 11.705102 14.694257 8.461690 10.185183 32 H 2.791067 2.394227 6.061521 3.303417 4.044071 33 H 3.269992 3.867564 7.411385 2.534284 2.078944 34 H 3.209284 2.280918 6.431645 3.349234 2.061067 35 H 4.397434 4.980276 6.914913 2.501696 5.187878 36 H 4.821215 3.973560 5.437008 3.109103 5.134316 37 H 3.894863 4.690125 7.066010 3.832069 5.915816 38 H 5.159950 4.537407 6.326984 0.973331 2.547000 39 H 6.416322 4.488973 4.495267 2.346423 3.915080 40 H 6.945647 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669822 2.958614 5.834445 4.872425 2.128915 43 H 2.452485 6.809003 11.083062 6.082792 6.621423 44 H 7.964794 5.990646 6.595628 4.684770 3.126946 45 H 4.427669 8.699778 12.636815 6.990886 8.063962 46 H 4.900803 7.421532 10.094473 3.914672 6.097423 47 H 6.778661 10.862131 14.497748 8.467733 9.786860 48 H 7.115446 9.888884 12.361822 6.193101 8.263604 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939157 13.027059 0.000000 10 C 3.209970 2.970124 4.411984 10.365820 0.000000 11 C 2.487135 4.469430 5.834296 10.043273 1.555770 12 C 3.581016 2.426866 3.601457 10.440360 1.547696 13 C 4.646239 3.295227 4.151508 11.791667 1.531796 14 C 2.990736 5.401146 6.896871 10.057718 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512209 4.080334 4.239037 12.903999 2.561977 17 C 5.450280 3.625337 4.532019 12.157364 2.550762 18 C 1.380407 6.091759 7.842420 6.862884 4.402048 19 C 6.838118 4.971758 4.699934 14.195384 3.854831 20 C 6.787464 4.593968 4.967214 13.508902 3.841881 21 C 6.092465 2.198801 1.321991 12.494335 3.526310 22 C 2.315317 6.488862 7.938750 7.763515 4.758424 23 C 7.360701 5.161068 5.025308 14.443276 4.321192 24 C 2.459639 6.863811 8.777033 5.388013 5.521769 25 C 6.526669 1.322102 1.355286 12.089987 4.072604 26 C 3.738954 8.063256 9.888763 4.831451 6.811538 27 C 2.839505 6.681158 8.776591 4.833391 5.579596 28 C 4.876652 8.952106 10.866442 3.508777 7.915597 29 C 4.223784 7.725831 9.861749 3.509797 6.879843 30 C 5.069494 8.800635 10.853528 2.596070 7.944421 31 C 6.473673 9.958441 12.036921 1.157859 9.274113 32 H 3.328334 4.935349 5.914346 10.939697 2.141181 33 H 3.021876 2.719780 4.205536 9.465258 2.158579 34 H 3.983167 3.302077 3.914870 11.045203 2.200462 35 H 2.745697 5.332778 7.092707 9.261800 2.808155 36 H 4.029906 5.488412 6.788947 11.017030 2.767011 37 H 3.216607 6.408052 7.849737 10.085597 3.494075 38 H 3.793328 2.056060 4.155116 9.725343 1.936520 39 H 5.212225 3.584638 4.916233 11.443649 2.722620 40 H 7.580831 5.773858 5.178971 15.045213 4.715652 41 H 7.524698 5.210713 5.614636 13.910557 4.717539 42 H 6.390497 3.226154 2.154151 13.049854 3.916044 43 H 3.357917 7.318852 8.664991 7.727043 5.768927 44 H 7.261550 2.101835 2.150317 12.339764 4.910942 45 H 4.091771 8.458377 10.125603 5.636078 7.098645 46 H 2.465309 5.913321 8.071642 5.653778 4.793327 47 H 5.842042 9.910693 11.762659 3.486958 8.898062 48 H 4.859228 7.871202 10.070662 3.488245 7.212941 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413638 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431329 6.004333 5.389250 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557755 7.015994 5.309527 3.584436 25 C 5.598198 3.472857 4.011139 6.515063 6.178058 26 C 6.158351 6.705457 8.313999 6.566657 4.720267 27 C 5.220260 5.804093 7.018269 5.359169 4.124492 28 C 7.352377 7.842402 9.418107 7.639646 5.970768 29 C 6.583367 7.084665 8.291882 6.625561 5.510187 30 C 7.534127 8.007014 9.407918 7.664501 6.299916 31 C 8.917968 9.344212 10.716224 8.976312 7.720203 32 H 1.095212 2.810895 2.639343 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024634 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761481 3.748613 39 H 3.728868 3.918106 2.132587 3.568127 4.905855 40 H 5.161323 5.044254 3.425975 5.658813 6.477105 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941256 2.861602 3.750797 6.231776 5.522241 43 H 4.949314 5.355853 7.154964 5.826330 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036865 45 H 6.334398 6.879529 8.581729 6.861473 4.839886 46 H 4.573004 5.191788 6.164982 4.615492 3.722029 47 H 8.290736 8.752520 10.406923 8.609139 6.866847 48 H 7.054397 7.520028 8.542405 6.965616 6.147724 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398099 4.190180 6.857572 4.126810 4.810241 22 C 6.645749 7.245279 1.368252 8.000832 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744994 1.475048 9.253365 9.116281 25 C 4.530519 4.160755 7.376259 5.128557 4.793547 26 C 9.120741 9.105978 2.508359 10.482703 10.472965 27 C 8.091311 7.513280 2.483405 9.388929 8.886506 28 C 10.315659 10.099420 3.779041 11.669336 11.478150 29 C 9.414274 8.684327 3.762842 10.693718 10.045168 30 C 10.446908 9.911032 4.266838 11.764983 11.284588 31 C 11.800697 11.136590 5.705032 13.103477 12.499014 32 H 2.764790 3.838775 4.315548 3.982450 4.802752 33 H 4.122620 4.471435 3.646391 5.449181 5.723258 34 H 2.942623 4.212121 4.664341 4.231380 5.212358 35 H 4.562682 3.779965 4.065107 5.580952 4.942161 36 H 3.396568 2.952242 5.333821 4.171885 3.800953 37 H 4.583018 4.585398 4.292711 5.540186 5.537590 38 H 3.965332 2.860466 4.912199 5.016833 4.174284 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330060 4.696271 7.080707 3.993445 5.207705 43 H 7.560502 8.280082 2.212982 8.906815 9.541344 44 H 5.404999 4.680728 8.118809 5.875285 5.197060 45 H 9.245221 9.498283 2.735606 10.610027 10.839687 46 H 7.320716 6.546654 2.670844 8.573789 7.909268 47 H 11.252724 11.133497 4.656008 12.615138 12.510774 48 H 9.752993 8.767699 4.633069 10.977098 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758939 8.821418 0.000000 24 C 7.918233 2.537393 9.766435 0.000000 25 C 2.090236 7.695710 5.221102 8.150193 0.000000 26 C 9.003332 3.025035 11.070238 1.401045 9.316710 27 C 8.078622 3.766076 9.710876 1.400617 7.961556 28 C 10.076481 4.406671 12.172458 2.421670 10.187066 29 C 9.257081 4.947785 10.945542 2.421382 8.959852 30 C 10.190568 5.204646 12.115776 2.791944 10.024423 31 C 11.451352 6.618715 13.392894 4.230154 11.141260 32 H 4.771639 4.231917 4.832359 5.696926 5.925474 33 H 3.247463 3.810821 6.103121 4.673981 3.887819 34 H 2.644020 4.430030 5.190936 5.953020 4.134143 35 H 6.319815 4.864811 5.706901 4.855058 6.508477 36 H 5.987923 5.799207 4.310920 6.371327 6.459726 37 H 6.876795 4.681370 5.933981 5.332520 7.535320 38 H 3.771934 5.618752 5.064297 5.613403 3.253630 39 H 4.686729 7.215972 3.373129 7.353765 4.248609 40 H 4.576609 8.516312 2.162656 9.981160 5.824615 41 H 5.648947 9.387088 2.140922 9.782584 5.311069 42 H 1.081176 6.848198 4.882654 8.255983 3.151150 43 H 7.545275 1.079838 9.791166 2.941995 8.480716 44 H 3.134362 8.546855 5.754871 8.764141 1.080414 45 H 9.151728 2.730048 11.315508 2.161486 9.687297 46 H 7.431244 4.028052 8.798807 2.145880 7.197894 47 H 10.952612 5.071799 13.167734 3.406368 11.125321 48 H 9.584140 5.889882 11.097359 3.406282 9.060941 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148987 8.075958 7.527904 8.390402 33 H 5.777825 4.945404 6.873906 6.188614 7.049738 34 H 6.985790 6.416527 8.216165 7.736887 8.546354 35 H 6.174897 4.652175 7.114093 5.834912 6.967777 36 H 7.647709 6.341375 8.703463 7.575795 8.671482 37 H 6.463146 5.534420 7.556041 6.774772 7.691202 38 H 6.953297 5.251507 7.813082 6.339538 7.545553 39 H 8.744632 6.942999 9.630139 8.022095 9.308764 40 H 11.152240 10.223582 12.387283 11.555195 12.571284 41 H 11.163647 9.422911 12.095391 10.502766 11.794633 42 H 9.271265 8.578455 10.424443 9.811931 10.669326 43 H 2.918954 4.303490 4.249725 5.302161 5.278859 44 H 9.937147 8.431425 10.706449 9.320326 10.423658 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374548 3.334601 0.000000 34 H 9.924514 2.566976 1.782948 0.000000 35 H 8.216352 3.061723 4.256663 4.694777 0.000000 36 H 9.955440 2.505353 4.743359 4.526529 1.777876 37 H 9.003799 2.489528 4.906078 4.832811 1.774882 38 H 8.724923 4.038434 2.560077 3.504352 3.444074 39 H 10.465609 4.291176 4.512845 4.671383 3.443194 40 H 13.936266 4.519377 6.127594 4.697639 6.468636 41 H 12.945119 5.776039 6.578453 6.220291 5.492448 42 H 11.977035 4.679782 3.639203 2.536350 6.705823 43 H 6.621327 5.168724 4.626626 5.191916 5.927369 44 H 11.452018 6.865456 4.777050 5.185850 7.122936 45 H 4.587883 6.828342 5.988004 6.993143 6.630812 46 H 4.602632 5.585724 4.437742 5.914320 3.810935 47 H 2.673017 8.952838 7.771417 9.058213 8.129108 48 H 2.673021 8.063401 6.671933 8.275787 6.063558 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077625 4.621775 2.399861 0.000000 40 H 4.995296 6.212454 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735080 2.503623 4.296627 42 H 6.210642 6.993529 4.582498 5.349878 4.205966 43 H 6.844190 5.659187 6.596716 8.270922 9.355827 44 H 7.145236 8.296225 3.771421 4.611077 6.599773 45 H 7.949051 6.662851 7.476476 9.249029 11.191683 46 H 5.522635 4.943085 4.327250 5.919789 9.460119 47 H 9.684762 8.462142 8.848599 10.690274 13.295991 48 H 7.829869 7.198143 6.429669 8.000170 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429065 7.498156 0.000000 44 H 5.515666 4.167306 9.335130 0.000000 45 H 11.601648 9.297552 2.271409 10.387028 0.000000 46 H 8.400221 7.998546 4.771081 7.636479 4.294261 47 H 13.148881 11.253799 4.707467 11.655024 2.462723 48 H 10.447388 10.229938 6.321827 9.306513 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463743011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2416 775. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000003207 -0.000001871 2 9 0.000000264 -0.000002413 -0.000000570 3 9 -0.000000117 0.000001229 -0.000000309 4 8 -0.000000176 0.000001436 0.000000570 5 7 -0.000000121 -0.000001211 0.000002883 6 7 0.000000088 -0.000000282 -0.000001295 7 7 -0.000000117 0.000000267 0.000003654 8 7 -0.000000064 -0.000001253 0.000004792 9 7 -0.000000241 0.000002745 0.000000096 10 6 -0.000000016 -0.000000038 0.000000102 11 6 0.000000173 -0.000000419 -0.000001612 12 6 0.000000009 -0.000001394 0.000001233 13 6 -0.000000070 0.000000354 -0.000000031 14 6 0.000000072 0.000001041 -0.000002813 15 6 0.000000177 -0.000000992 -0.000001622 16 6 0.000000159 -0.000000862 -0.000000404 17 6 -0.000000202 0.000001898 0.000000208 18 6 0.000000261 -0.000001133 -0.000001360 19 6 0.000000053 -0.000000629 -0.000000464 20 6 -0.000000190 0.000002233 0.000000113 21 6 -0.000000043 -0.000001975 0.000003399 22 6 0.000000352 -0.000002665 -0.000001565 23 6 -0.000000046 0.000000966 -0.000000194 24 6 0.000000050 -0.000000294 -0.000001056 25 6 -0.000000493 0.000000109 0.000004783 26 6 0.000000152 -0.000001143 -0.000001266 27 6 -0.000000089 0.000001332 -0.000000449 28 6 0.000000124 -0.000000336 -0.000001006 29 6 -0.000000210 0.000002104 -0.000000167 30 6 -0.000000038 0.000001292 -0.000000469 31 6 -0.000000247 0.000002061 -0.000000099 32 1 0.000000269 -0.000001422 -0.000002130 33 1 0.000000014 -0.000001379 0.000001529 34 1 0.000000187 -0.000002565 0.000000802 35 1 -0.000000032 0.000001987 -0.000002387 36 1 0.000000051 0.000001484 -0.000002894 37 1 0.000000195 0.000000673 -0.000004044 38 1 -0.000000226 0.000001558 0.000001725 39 1 -0.000000305 0.000002866 0.000000453 40 1 0.000000199 -0.000001613 -0.000000698 41 1 -0.000000340 0.000003435 0.000000299 42 1 0.000000111 -0.000003107 0.000002930 43 1 0.000000462 -0.000003684 -0.000001611 44 1 -0.000000446 0.000001015 0.000005763 45 1 0.000000329 -0.000002382 -0.000001707 46 1 -0.000000152 0.000001942 -0.000000302 47 1 0.000000167 -0.000000986 -0.000001167 48 1 -0.000000327 0.000003361 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005763 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000028 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= -5.09D-11 DEPred=-5.11D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.72182721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77839 0.22161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 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3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 0.00000 -3.11944 D105 3.13463 -0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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=-3.215481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560137 2.612003 2 9 0 -3.552213 -0.911042 1.745659 3 9 0 -6.943071 -0.983046 -1.477814 4 8 0 -0.785010 0.298142 -1.230224 5 7 0 -2.192991 2.003643 0.779024 6 7 0 1.566533 -1.041453 0.239807 7 7 0 -1.985879 2.739949 -0.332028 8 7 0 -3.815952 3.469109 0.763781 9 7 0 8.688780 0.796568 -1.724865 10 6 0 -1.505402 -0.183540 -0.122288 11 6 0 -0.868995 -1.543426 0.285284 12 6 0 -1.379018 0.831674 1.039061 13 6 0 -2.976901 -0.398783 -0.489387 14 6 0 -0.780940 -2.493029 -0.912061 15 6 0 0.495680 -1.356659 0.897389 16 6 0 -3.934028 -0.757217 0.457706 17 6 0 -3.423579 -0.245648 -1.802505 18 6 0 2.664847 -0.936500 1.069394 19 6 0 -5.270648 -0.959330 0.161957 20 6 0 -4.756597 -0.439910 -2.153064 21 6 0 -3.293485 2.441129 1.410269 22 6 0 2.410087 -1.179604 2.391556 23 6 0 -5.655595 -0.793380 -1.159926 24 6 0 3.969123 -0.574430 0.483275 25 6 0 -2.982718 3.607690 -0.296085 26 6 0 5.153930 -0.668045 1.225162 27 6 0 4.027200 -0.127082 -0.842709 28 6 0 6.370077 -0.314305 0.662831 29 6 0 5.239216 0.227637 -1.415841 30 6 0 6.414218 0.135995 -0.662044 31 6 0 7.674199 0.501943 -1.251094 32 1 0 -1.523720 -1.975475 1.049587 33 1 0 -0.333126 1.138594 1.117548 34 1 0 -1.706396 0.406853 1.987942 35 1 0 -0.117200 -2.072656 -1.668207 36 1 0 -1.769026 -2.648656 -1.351131 37 1 0 -0.384578 -3.459310 -0.593075 38 1 0 -1.019292 1.235617 -1.346951 39 1 0 -2.698134 0.024356 -2.560901 40 1 0 -5.980148 -1.232970 0.932563 41 1 0 -5.100869 -0.322013 -3.173291 42 1 0 -3.660550 1.989031 2.321210 43 1 0 3.088547 -1.148514 3.231064 44 1 0 -3.105061 4.364413 -1.057463 45 1 0 5.132283 -1.031758 2.246775 46 1 0 3.108905 -0.059955 -1.414129 47 1 0 7.285552 -0.389825 1.238630 48 1 0 5.282090 0.576172 -2.441616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536147 4.239743 6.294796 0.000000 5 N 4.972935 3.358162 6.047883 2.988014 0.000000 6 N 2.561387 5.337243 8.681417 3.079815 4.867996 7 N 5.886513 4.483293 6.304543 2.865530 1.348880 8 N 7.040626 4.496594 5.884327 4.818475 2.186739 9 N 9.346853 12.837538 15.734765 9.499779 11.231181 10 C 3.803256 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568446 2.873867 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827549 14 C 3.954433 4.152844 6.369614 2.809249 5.007366 15 C 1.745486 4.159756 7.817684 2.984170 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216642 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253784 9.939946 4.325979 5.685714 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815137 3.378828 5.778016 4.225760 1.341996 22 C 1.715946 6.003193 10.123844 5.050709 5.824228 23 C 7.474330 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633965 11.094540 5.128279 6.686223 25 C 7.007670 4.991190 6.177033 4.081133 2.086264 26 C 4.701166 8.725072 12.399303 6.498726 7.830338 27 C 4.971841 8.047468 11.021927 4.846478 6.772059 28 C 6.076209 9.999022 13.500722 7.426575 8.872007 29 C 6.289649 9.411742 12.242455 6.027497 7.950430 30 C 6.757453 10.306458 13.428883 7.223435 8.924620 31 C 8.191466 11.705101 14.694257 8.461689 10.185181 32 H 2.791067 2.394226 6.061521 3.303417 4.044071 33 H 3.269993 3.867564 7.411385 2.534283 2.078943 34 H 3.209286 2.280918 6.431644 3.349234 2.061067 35 H 4.397434 4.980275 6.914913 2.501696 5.187877 36 H 4.821215 3.973559 5.437007 3.109103 5.134316 37 H 3.894862 4.690124 7.066008 3.832069 5.915816 38 H 5.159951 4.537408 6.326986 0.973331 2.546999 39 H 6.416322 4.488973 4.495267 2.346423 3.915080 40 H 6.945646 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430030 42 H 5.669825 2.958618 5.834447 4.872425 2.128915 43 H 2.452485 6.809002 11.083062 6.082791 6.621422 44 H 7.964796 5.990647 6.595629 4.684767 3.126946 45 H 4.427669 8.699779 12.636815 6.990888 8.063968 46 H 4.900803 7.421529 10.094472 3.914668 6.097414 47 H 6.778661 10.862131 14.497748 8.467734 9.786864 48 H 7.115445 9.888882 12.361822 6.193099 8.263597 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939154 13.027055 0.000000 10 C 3.209971 2.970124 4.411984 10.365820 0.000000 11 C 2.487135 4.469430 5.834297 10.043273 1.555770 12 C 3.581017 2.426866 3.601457 10.440359 1.547696 13 C 4.646239 3.295227 4.151509 11.791666 1.531796 14 C 2.990736 5.401145 6.896871 10.057718 2.546041 15 C 1.295568 4.944876 6.472717 8.867891 2.533827 16 C 5.512209 4.080335 4.239039 12.903998 2.561977 17 C 5.450281 3.625337 4.532019 12.157364 2.550762 18 C 1.380407 6.091758 7.842420 6.862884 4.402049 19 C 6.838118 4.971759 4.699937 14.195384 3.854831 20 C 6.787464 4.593969 4.967215 13.508901 3.841881 21 C 6.092466 2.198801 1.321991 12.494332 3.526310 22 C 2.315317 6.488861 7.938749 7.763515 4.758424 23 C 7.360702 5.161070 5.025310 14.443275 4.321192 24 C 2.459639 6.863810 8.777032 5.388013 5.521769 25 C 6.526669 1.322102 1.355286 12.089983 4.072603 26 C 3.738953 8.063258 9.888766 4.831451 6.811539 27 C 2.839506 6.681151 8.776584 4.833390 5.579594 28 C 4.876651 8.952107 10.866444 3.508777 7.915597 29 C 4.223785 7.725825 9.861742 3.509797 6.879841 30 C 5.069494 8.800632 10.853525 2.596069 7.944421 31 C 6.473673 9.958437 12.036917 1.157859 9.274113 32 H 3.328334 4.935349 5.914348 10.939697 2.141181 33 H 3.021877 2.719779 4.205535 9.465256 2.158579 34 H 3.983169 3.302077 3.914871 11.045203 2.200462 35 H 2.745697 5.332776 7.092707 9.261800 2.808155 36 H 4.029906 5.488411 6.788947 11.017030 2.767011 37 H 3.216607 6.408051 7.849737 10.085598 3.494075 38 H 3.793328 2.056057 4.155115 9.725340 1.936520 39 H 5.212226 3.584637 4.916233 11.443648 2.722621 40 H 7.580831 5.773860 5.178975 15.045212 4.715652 41 H 7.524698 5.210714 5.614637 13.910557 4.717539 42 H 6.390499 3.226154 2.154151 13.049852 3.916045 43 H 3.357917 7.318850 8.664989 7.727042 5.768926 44 H 7.261549 2.101835 2.150317 12.339759 4.910941 45 H 4.091770 8.458382 10.125610 5.636078 7.098647 46 H 2.465310 5.913310 8.071631 5.653777 4.793324 47 H 5.842041 9.910696 11.762663 3.486958 8.898063 48 H 4.859229 7.871192 10.070651 3.488244 7.212939 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413638 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864486 5.826600 20 C 4.719825 4.818156 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431330 6.004333 5.389250 22 C 3.914220 4.497977 6.158664 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557755 7.015994 5.309527 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158350 6.705460 8.313999 6.566656 4.720267 27 C 5.220260 5.804090 7.018268 5.359172 4.124492 28 C 7.352376 7.842404 9.418107 7.639644 5.970767 29 C 6.583367 7.084662 8.291881 6.625563 5.510187 30 C 7.534127 8.007013 9.407918 7.664501 6.299916 31 C 8.917968 9.344211 10.716223 8.976312 7.720202 32 H 1.095212 2.810895 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761481 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161322 5.044254 3.425975 5.658812 6.477105 41 H 5.600210 5.738211 3.423518 5.337439 6.997306 42 H 4.941258 2.861602 3.750799 6.231778 5.522242 43 H 4.949314 5.355853 7.154964 5.826331 3.494613 44 H 6.457981 4.455882 4.798664 7.242043 7.036864 45 H 6.334397 6.879534 8.581730 6.861469 4.839885 46 H 4.573005 5.191782 6.164980 4.615497 3.722029 47 H 8.290736 8.752524 10.406924 8.609137 6.866847 48 H 7.054397 7.520024 8.542404 6.965620 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190181 6.857572 4.126813 4.810242 22 C 6.645749 7.245279 1.368252 8.000832 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744994 1.475048 9.253365 9.116281 25 C 4.530520 4.160754 7.376258 5.128558 4.793546 26 C 9.120741 9.105978 2.508359 10.482703 10.472965 27 C 8.091310 7.513279 2.483405 9.388928 8.886506 28 C 10.315660 10.099420 3.779041 11.669336 11.478150 29 C 9.414272 8.684326 3.762842 10.693717 10.045168 30 C 10.446907 9.911032 4.266838 11.764983 11.284588 31 C 11.800696 11.136590 5.705032 13.103477 12.499014 32 H 2.764789 3.838775 4.315548 3.982450 4.802752 33 H 4.122619 4.471435 3.646392 5.449180 5.723258 34 H 2.942622 4.212121 4.664343 4.231379 5.212357 35 H 4.562682 3.779965 4.065107 5.580952 4.942161 36 H 3.396567 2.952242 5.333821 4.171884 3.800952 37 H 4.583017 4.585398 4.292711 5.540185 5.537589 38 H 3.965333 2.860468 4.912198 5.016835 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330063 4.696272 7.080708 3.993448 5.207706 43 H 7.560502 8.280082 2.212982 8.906815 9.541344 44 H 5.404999 4.680727 8.118808 5.875287 5.197060 45 H 9.245222 9.498284 2.735606 10.610027 10.839687 46 H 7.320714 6.546653 2.670843 8.573787 7.909268 47 H 11.252724 11.133498 4.656008 12.615139 12.510774 48 H 9.752991 8.767698 4.633069 10.977096 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758941 8.821418 0.000000 24 C 7.918232 2.537393 9.766435 0.000000 25 C 2.090236 7.695709 5.221103 8.150192 0.000000 26 C 9.003335 3.025036 11.070238 1.401045 9.316713 27 C 8.078617 3.766075 9.710875 1.400617 7.961549 28 C 10.076484 4.406671 12.172459 2.421670 10.187067 29 C 9.257075 4.947784 10.945541 2.421382 8.959844 30 C 10.190566 5.204646 12.115776 2.791944 10.024420 31 C 11.451349 6.618714 13.392893 4.230154 11.141256 32 H 4.771641 4.231918 4.832358 5.696926 5.925474 33 H 3.247462 3.810820 6.103121 4.673981 3.887818 34 H 2.644020 4.430031 5.190935 5.953021 4.134143 35 H 6.319815 4.864811 5.706901 4.855058 6.508475 36 H 5.987923 5.799207 4.310920 6.371327 6.459724 37 H 6.876796 4.681371 5.933980 5.332521 7.535319 38 H 3.771933 5.618750 5.064298 5.613402 3.253627 39 H 4.686729 7.215972 3.373129 7.353766 4.248607 40 H 4.576611 8.516311 2.162656 9.981159 5.824617 41 H 5.648948 9.387088 2.140922 9.782584 5.311068 42 H 1.081176 6.848198 4.882655 8.255983 3.151150 43 H 7.545275 1.079838 9.791166 2.941994 8.480714 44 H 3.134362 8.546854 5.754872 8.764139 1.080414 45 H 9.151735 2.730050 11.315509 2.161486 9.687303 46 H 7.431235 4.028051 8.798806 2.145880 7.197883 47 H 10.952616 5.071800 13.167734 3.406368 11.125325 48 H 9.584131 5.889881 11.097358 3.406282 9.060930 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148988 8.075958 7.527904 8.390402 33 H 5.777828 4.945400 6.873908 6.188610 7.049738 34 H 6.985793 6.416525 8.216167 7.736885 8.546354 35 H 6.174895 4.652177 7.114092 5.834914 6.967778 36 H 7.647707 6.341377 8.703461 7.575797 8.671482 37 H 6.463143 5.534424 7.556039 6.774775 7.691203 38 H 6.953298 5.251503 7.813082 6.339534 7.545551 39 H 8.744632 6.942999 9.630140 8.022095 9.308764 40 H 11.152240 10.223580 12.387283 11.555194 12.571283 41 H 11.163647 9.422911 12.095391 10.502766 11.794633 42 H 9.271268 8.578450 10.424445 9.811926 10.669325 43 H 2.918955 4.303489 4.249725 5.302159 5.278858 44 H 9.937150 8.431417 10.706450 9.320318 10.423654 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374547 3.334601 0.000000 34 H 9.924513 2.566976 1.782948 0.000000 35 H 8.216352 3.061722 4.256663 4.694777 0.000000 36 H 9.955440 2.505353 4.743358 4.526529 1.777876 37 H 9.003800 2.489528 4.906078 4.832812 1.774882 38 H 8.724921 4.038435 2.560076 3.504351 3.444075 39 H 10.465609 4.291176 4.512845 4.671383 3.443194 40 H 13.936265 4.519376 6.127594 4.697638 6.468635 41 H 12.945119 5.776039 6.578453 6.220291 5.492448 42 H 11.977033 4.679784 3.639203 2.536350 6.705824 43 H 6.621326 5.168725 4.626625 5.191916 5.927369 44 H 11.452014 6.865456 4.777050 5.185850 7.122934 45 H 4.587883 6.828340 5.988011 6.993148 6.630808 46 H 4.602632 5.585725 4.437734 5.914315 3.810941 47 H 2.673017 8.952838 7.771421 9.058217 8.129106 48 H 2.673021 8.063402 6.671927 8.275784 6.063562 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077625 4.621775 2.399863 0.000000 40 H 4.995296 6.212453 5.991678 4.955479 0.000000 41 H 4.453618 6.224431 4.735082 2.503623 4.296627 42 H 6.210644 6.993531 4.582497 5.349878 4.205969 43 H 6.844191 5.659189 6.596714 8.270922 9.355826 44 H 7.145234 8.296224 3.771419 4.611075 6.599775 45 H 7.949047 6.662846 7.476478 9.249029 11.191683 46 H 5.522640 4.943093 4.327243 5.919788 9.460117 47 H 9.684760 8.462138 8.848600 10.690274 13.295991 48 H 7.829873 7.198149 6.429663 8.000169 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132290 0.000000 43 H 10.429065 7.498155 0.000000 44 H 5.515665 4.167306 9.335128 0.000000 45 H 11.601648 9.297559 2.271412 10.387034 0.000000 46 H 8.400221 7.998539 4.771079 7.636467 4.294261 47 H 13.148881 11.253803 4.707468 11.655028 2.462723 48 H 10.447388 10.229931 6.321825 9.306501 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463543608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 826. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3359 2942. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000002934 -0.000001869 2 9 0.000000233 -0.000002400 -0.000000599 3 9 -0.000000151 0.000001243 -0.000000309 4 8 -0.000000161 0.000001334 0.000000545 5 7 -0.000000042 -0.000001170 0.000003060 6 7 0.000000094 -0.000000069 -0.000001253 7 7 -0.000000372 0.000000051 0.000003592 8 7 -0.000000234 -0.000001371 0.000004571 9 7 -0.000000186 0.000002743 0.000000078 10 6 -0.000000027 -0.000000038 0.000000143 11 6 0.000000185 -0.000000434 -0.000001622 12 6 0.000000078 -0.000001381 0.000001284 13 6 -0.000000066 0.000000325 -0.000000106 14 6 0.000000076 0.000001038 -0.000002813 15 6 0.000000164 -0.000001280 -0.000001604 16 6 0.000000176 -0.000000867 -0.000000389 17 6 -0.000000155 0.000001896 0.000000279 18 6 0.000000295 -0.000001020 -0.000001402 19 6 0.000000075 -0.000000628 -0.000000429 20 6 -0.000000201 0.000002239 0.000000102 21 6 0.000000083 -0.000001981 0.000003331 22 6 0.000000401 -0.000002890 -0.000001642 23 6 -0.000000020 0.000000944 -0.000000210 24 6 -0.000000003 -0.000000268 -0.000001092 25 6 -0.000000362 0.000000488 0.000005009 26 6 0.000000115 -0.000001092 -0.000001257 27 6 -0.000000072 0.000001256 -0.000000422 28 6 0.000000150 -0.000000269 -0.000001030 29 6 -0.000000174 0.000002038 -0.000000167 30 6 0.000000002 0.000001298 -0.000000496 31 6 -0.000000380 0.000002040 -0.000000043 32 1 0.000000289 -0.000001394 -0.000002142 33 1 0.000000036 -0.000001413 0.000001549 34 1 0.000000203 -0.000002547 0.000000773 35 1 -0.000000034 0.000001985 -0.000002396 36 1 0.000000056 0.000001480 -0.000002897 37 1 0.000000197 0.000000669 -0.000004046 38 1 -0.000000265 0.000001550 0.000001718 39 1 -0.000000298 0.000002885 0.000000448 40 1 0.000000187 -0.000001614 -0.000000702 41 1 -0.000000341 0.000003439 0.000000297 42 1 0.000000118 -0.000003114 0.000002911 43 1 0.000000475 -0.000003723 -0.000001594 44 1 -0.000000448 0.000001008 0.000005760 45 1 0.000000327 -0.000002334 -0.000001683 46 1 -0.000000130 0.000001907 -0.000000309 47 1 0.000000154 -0.000000940 -0.000001148 48 1 -0.000000326 0.000003311 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005760 RMS 0.000001582 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 0.000000060 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.68D-11 DEPred=-3.22D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.36242864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 0.00000 0.00001 0.00001 3.12611 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01458 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 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D102 0.02233 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.768930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560139 2.611997 2 9 0 -3.552214 -0.911047 1.745653 3 9 0 -6.943068 -0.983039 -1.477825 4 8 0 -0.785010 0.298156 -1.230219 5 7 0 -2.192997 2.003640 0.779043 6 7 0 1.566535 -1.041449 0.239804 7 7 0 -1.985887 2.739955 -0.332004 8 7 0 -3.815967 3.469096 0.763807 9 7 0 8.688786 0.796545 -1.724873 10 6 0 -1.505402 -0.183534 -0.122287 11 6 0 -0.868993 -1.543422 0.285277 12 6 0 -1.379021 0.831671 1.039069 13 6 0 -2.976900 -0.398778 -0.489390 14 6 0 -0.780937 -2.493018 -0.912073 15 6 0 0.495681 -1.356658 0.897384 16 6 0 -3.934028 -0.757218 0.457700 17 6 0 -3.423576 -0.245636 -1.802507 18 6 0 2.664848 -0.936498 1.069392 19 6 0 -5.270647 -0.959331 0.161948 20 6 0 -4.756593 -0.439898 -2.153070 21 6 0 -3.293495 2.441115 1.410288 22 6 0 2.410087 -1.179608 2.391552 23 6 0 -5.655592 -0.793374 -1.159935 24 6 0 3.969125 -0.574431 0.483273 25 6 0 -2.982728 3.607694 -0.296054 26 6 0 5.153923 -0.667983 1.225181 27 6 0 4.027211 -0.127148 -0.842733 28 6 0 6.370072 -0.314250 0.662848 29 6 0 5.239228 0.227565 -1.415867 30 6 0 6.414222 0.135983 -0.662050 31 6 0 7.674204 0.501926 -1.251102 32 1 0 -1.523719 -1.975476 1.049577 33 1 0 -0.333129 1.138594 1.117557 34 1 0 -1.706396 0.406842 1.987948 35 1 0 -0.117199 -2.072640 -1.668218 36 1 0 -1.769023 -2.648646 -1.351144 37 1 0 -0.384573 -3.459301 -0.593093 38 1 0 -1.019294 1.235632 -1.346940 39 1 0 -2.698130 0.024373 -2.560900 40 1 0 -5.980149 -1.232975 0.932551 41 1 0 -5.100863 -0.321996 -3.173296 42 1 0 -3.660560 1.989007 2.321224 43 1 0 3.088546 -1.148528 3.231061 44 1 0 -3.105074 4.364422 -1.057426 45 1 0 5.132270 -1.031640 2.246814 46 1 0 3.108923 -0.060067 -1.414168 47 1 0 7.285540 -0.389721 1.238663 48 1 0 5.282109 0.576049 -2.441659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536144 4.239742 6.294795 0.000000 5 N 4.972929 3.358156 6.047882 2.988015 0.000000 6 N 2.561387 5.337244 8.681417 3.079817 4.867999 7 N 5.886508 4.483287 6.304541 2.865533 1.348880 8 N 7.040620 4.496581 5.884316 4.818475 2.186738 9 N 9.346855 12.837543 15.734764 9.499783 11.231201 10 C 3.803254 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119659 6.349562 2.386460 3.818172 12 C 3.568441 2.873865 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416387 2.827549 14 C 3.954434 4.152844 6.369613 2.809251 5.007366 15 C 1.745486 4.159758 7.817684 2.984170 4.305182 16 C 5.219138 1.352135 3.584909 3.725480 3.279754 17 C 6.216640 3.612306 3.610541 2.754134 3.638402 18 C 2.535675 6.253787 9.939946 4.325980 5.685717 19 C 6.529118 2.337405 2.342309 4.862134 4.316472 20 C 7.368810 4.107621 2.351941 4.143652 4.597846 21 C 5.815130 3.378816 5.778011 4.225761 1.341996 22 C 1.715946 6.003195 10.123844 5.050708 5.824228 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982024 7.633968 11.094540 5.128281 6.686231 25 C 7.007664 4.991182 6.177030 4.081136 2.086264 26 C 4.701166 8.725068 12.399302 6.498718 7.830316 27 C 4.971843 8.047480 11.021929 4.846493 6.772104 28 C 6.076209 9.999020 13.500720 7.426569 8.871993 29 C 6.289652 9.411754 12.242456 6.027511 7.950474 30 C 6.757455 10.306462 13.428883 7.223438 8.924635 31 C 8.191468 11.705106 14.694256 8.461694 10.185199 32 H 2.791068 2.394227 6.061521 3.303417 4.044068 33 H 3.269989 3.867563 7.411385 2.534282 2.078943 34 H 3.209278 2.280917 6.431647 3.349234 2.061067 35 H 4.397437 4.980275 6.914909 2.501698 5.187878 36 H 4.821216 3.973559 5.437006 3.109108 5.134317 37 H 3.894865 4.690126 7.066009 3.832070 5.915816 38 H 5.159947 4.537406 6.326984 0.973331 2.547001 39 H 6.416320 4.488972 4.495267 2.346423 3.915083 40 H 6.945648 2.580628 2.607603 5.831930 4.984151 41 H 8.321791 5.190506 2.589462 4.773545 5.430032 42 H 5.669817 2.958603 5.834440 4.872424 2.128915 43 H 2.452484 6.809004 11.083063 6.082792 6.621424 44 H 7.964790 5.990640 6.595625 4.684770 3.126946 45 H 4.427668 8.699769 12.636815 6.990874 8.063921 46 H 4.900806 7.421549 10.094476 3.914699 6.097492 47 H 6.778661 10.862124 14.497745 8.467723 9.786832 48 H 7.115448 9.888898 12.361823 6.193120 8.263664 6 7 8 9 10 6 N 0.000000 7 N 5.219739 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613452 10.939176 13.027083 0.000000 10 C 3.209972 2.970124 4.411981 10.365824 0.000000 11 C 2.487135 4.469430 5.834293 10.043271 1.555770 12 C 3.581019 2.426866 3.601456 10.440371 1.547696 13 C 4.646240 3.295227 4.151504 11.791668 1.531796 14 C 2.990736 5.401148 6.896868 10.057710 2.546042 15 C 1.295568 4.944877 6.472716 8.867891 2.533827 16 C 5.512210 4.080332 4.239029 12.904001 2.561976 17 C 5.450280 3.625340 4.532017 12.157363 2.550762 18 C 1.380407 6.091762 7.842424 6.862884 4.402050 19 C 6.838118 4.971756 4.699925 14.195386 3.854831 20 C 6.787463 4.593970 4.967211 13.508900 3.841881 21 C 6.092469 2.198801 1.321991 12.494355 3.526308 22 C 2.315316 6.488861 7.938750 7.763518 4.758424 23 C 7.360702 5.161068 5.025301 14.443275 4.321192 24 C 2.459639 6.863818 8.777042 5.388013 5.521771 25 C 6.526673 1.322102 1.355286 12.090009 4.072603 26 C 3.738957 8.063235 9.888742 4.831451 6.811532 27 C 2.839500 6.681203 8.776638 4.833390 5.579608 28 C 4.876654 8.952091 10.866429 3.508777 7.915593 29 C 4.223780 7.725876 9.861798 3.509797 6.879854 30 C 5.069494 8.800650 10.853547 2.596069 7.944425 31 C 6.473672 9.958458 12.036942 1.157859 9.274117 32 H 3.328333 4.935347 5.914341 10.939695 2.141181 33 H 3.021880 2.719778 4.205537 9.465271 2.158579 34 H 3.983168 3.302076 3.914870 11.045213 2.200462 35 H 2.745699 5.332780 7.092705 9.261793 2.808154 36 H 4.029906 5.488415 6.788944 11.017023 2.767013 37 H 3.216604 6.408053 7.849734 10.085583 3.494075 38 H 3.793331 2.056061 4.155116 9.725351 1.936520 39 H 5.212225 3.584642 4.916234 11.443647 2.722620 40 H 7.580832 5.773855 5.178960 15.045216 4.715652 41 H 7.524697 5.210716 5.614634 13.910554 4.717539 42 H 6.390500 3.226154 2.154150 13.049874 3.916042 43 H 3.357917 7.318853 8.664993 7.727049 5.768927 44 H 7.261554 2.101835 2.150317 12.339788 4.910941 45 H 4.091779 8.458333 10.125556 5.636077 7.098635 46 H 2.465298 5.913399 8.071720 5.653777 4.793349 47 H 5.842045 9.910662 11.762628 3.486958 8.898054 48 H 4.859222 7.871271 10.070736 3.488245 7.212958 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063781 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491656 17 C 3.545276 3.662697 1.395439 3.581499 4.887162 18 C 3.670317 4.413640 5.877777 4.268770 2.216170 19 C 4.441951 4.372846 2.449436 4.864485 5.826600 20 C 4.719824 4.818157 2.436562 4.643406 6.142646 21 C 4.797958 2.528503 3.431326 6.004330 5.389249 22 C 3.914220 4.497976 6.158664 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168413 6.510607 24 C 4.938171 5.557760 7.015995 5.309526 3.584436 25 C 5.598197 3.472857 4.011138 6.515063 6.178059 26 C 6.158355 6.705442 8.313995 6.566672 4.720270 27 C 5.220254 5.804124 7.018276 5.359146 4.124489 28 C 7.352379 7.842392 9.418103 7.639656 5.970770 29 C 6.583362 7.084693 8.291889 6.625539 5.510185 30 C 7.534126 8.007023 9.407920 7.664495 6.299917 31 C 8.917967 9.344223 10.716225 8.976305 7.720202 32 H 1.095213 2.810893 2.639343 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721004 1.089966 2.898345 4.204258 3.024633 35 H 2.159029 4.166127 3.517007 1.090422 2.733233 36 H 2.170126 4.240027 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723504 38 H 3.226432 2.446554 2.690522 3.761483 3.748613 39 H 3.728867 3.918107 2.132587 3.568125 4.905854 40 H 5.161323 5.044253 3.425975 5.658812 6.477106 41 H 5.600208 5.738212 3.423518 5.337436 6.997304 42 H 4.941252 2.861602 3.750794 6.231772 5.522239 43 H 4.949314 5.355854 7.154964 5.826330 3.494613 44 H 6.457982 4.455882 4.798663 7.242046 7.036865 45 H 6.334407 6.879497 8.581722 6.861503 4.839893 46 H 4.572994 5.191840 6.164996 4.615448 3.722023 47 H 8.290741 8.752500 10.406917 8.609157 6.866850 48 H 7.054389 7.520071 8.542416 6.965582 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629591 6.767127 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398094 4.190180 6.857575 4.126805 4.810241 22 C 6.645750 7.245278 1.368252 8.000833 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744993 1.475048 9.253367 9.116280 25 C 4.530515 4.160757 7.376262 5.128553 4.793548 26 C 9.120737 9.105974 2.508359 10.482701 10.472962 27 C 8.091319 7.513284 2.483405 9.388934 8.886508 28 C 10.315657 10.099416 3.779041 11.669334 11.478147 29 C 9.414281 8.684330 3.762843 10.693723 10.045169 30 C 10.446910 9.911032 4.266839 11.764985 11.284587 31 C 11.800699 11.136589 5.705033 13.103479 12.499012 32 H 2.764790 3.838774 4.315549 3.982450 4.802752 33 H 4.122619 4.471435 3.646395 5.449180 5.723258 34 H 2.942624 4.212123 4.664342 4.231381 5.212360 35 H 4.562680 3.779961 4.065109 5.580949 4.942156 36 H 3.396566 2.952241 5.333822 4.171882 3.800951 37 H 4.583018 4.585396 4.292710 5.540186 5.537588 38 H 3.965331 2.860467 4.912200 5.016833 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330053 4.696269 7.080710 3.993438 5.207703 43 H 7.560503 8.280082 2.212982 8.906816 9.541344 44 H 5.404995 4.680730 8.118812 5.875281 5.197061 45 H 9.245215 9.498279 2.735607 10.610023 10.839684 46 H 7.320729 6.546662 2.670843 8.573798 7.909272 47 H 11.252718 11.133492 4.656008 12.615134 12.510769 48 H 9.753003 8.767704 4.633069 10.977105 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758936 8.821418 0.000000 24 C 7.918240 2.537394 9.766435 0.000000 25 C 2.090236 7.695709 5.221101 8.150201 0.000000 26 C 9.003313 3.025033 11.070236 1.401045 9.316687 27 C 8.078664 3.766080 9.710879 1.400616 7.961604 28 C 10.076469 4.406670 12.172456 2.421670 10.187050 29 C 9.257123 4.947789 10.945544 2.421382 8.959901 30 C 10.190584 5.204649 12.115776 2.791944 10.024440 31 C 11.451370 6.618717 13.392893 4.230155 11.141280 32 H 4.771635 4.231918 4.832358 5.696926 5.925472 33 H 3.247464 3.810821 6.103121 4.673988 3.887818 34 H 2.644020 4.430028 5.190938 5.953024 4.134143 35 H 6.319813 4.864813 5.706897 4.855058 6.508478 36 H 5.987920 5.799207 4.310918 6.371326 6.459728 37 H 6.876792 4.681370 5.933980 5.332515 7.535320 38 H 3.771934 5.618750 5.064297 5.613406 3.253631 39 H 4.686731 7.215971 3.373129 7.353764 4.248613 40 H 4.576601 8.516313 2.162656 9.981162 5.824609 41 H 5.648948 9.387087 2.140922 9.782582 5.311072 42 H 1.081176 6.848198 4.882649 8.255990 3.151150 43 H 7.545277 1.079838 9.791167 2.941997 8.480717 44 H 3.134362 8.546854 5.754869 8.764149 1.080414 45 H 9.151684 2.730042 11.315507 2.161486 9.687249 46 H 7.431314 4.028058 8.798812 2.145880 7.197976 47 H 10.952583 5.071797 13.167730 3.406368 11.125287 48 H 9.584204 5.889888 11.097362 3.406282 9.061017 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721891 3.723313 2.455628 2.455917 1.438211 32 H 6.806708 6.148982 8.075962 7.527898 8.390401 33 H 5.777807 4.945443 6.873894 6.188649 7.049750 34 H 6.985775 6.416553 8.216155 7.736911 8.546362 35 H 6.174913 4.652150 7.114105 5.834890 6.967773 36 H 7.647723 6.341354 8.703473 7.575775 8.671477 37 H 6.463166 5.534383 7.556054 6.774738 7.691192 38 H 6.953284 5.251534 7.813072 6.339562 7.545559 39 H 8.744628 6.943002 9.630135 8.022097 9.308762 40 H 11.152238 10.223588 12.387282 11.555201 12.571286 41 H 11.163645 9.422910 12.095388 10.502765 11.794630 42 H 9.271247 8.578494 10.424431 9.811970 10.669342 43 H 2.918949 4.303499 4.249723 5.302170 5.278864 44 H 9.937124 8.431476 10.706432 9.320378 10.423676 45 H 1.084642 3.403609 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874751 2.149636 3.395456 47 H 2.149745 3.875288 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374561 3.334600 0.000000 34 H 9.924523 2.566973 1.782948 0.000000 35 H 8.216346 3.061723 4.256665 4.694776 0.000000 36 H 9.955434 2.505353 4.743360 4.526529 1.777876 37 H 9.003787 2.489529 4.906079 4.832810 1.774882 38 H 8.724931 4.038434 2.560075 3.504351 3.444076 39 H 10.465608 4.291175 4.512845 4.671385 3.443189 40 H 13.936268 4.519378 6.127593 4.697640 6.468633 41 H 12.945116 5.776038 6.578453 6.220293 5.492443 42 H 11.977053 4.679775 3.639205 2.536350 6.705820 43 H 6.621332 5.168724 4.626628 5.191915 5.927370 44 H 11.452040 6.865453 4.777049 5.185850 7.122937 45 H 4.587882 6.828352 5.987965 6.993111 6.630843 46 H 4.602632 5.585714 4.437808 5.914364 3.810886 47 H 2.673017 8.952844 7.771392 9.058193 8.129128 48 H 2.673021 8.063393 6.671985 8.275824 6.063522 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797244 0.000000 39 H 3.077626 4.621774 2.399863 0.000000 40 H 4.995294 6.212455 5.991676 4.955479 0.000000 41 H 4.453616 6.224430 4.735081 2.503623 4.296627 42 H 6.210637 6.993525 4.582498 5.349878 4.205956 43 H 6.844190 5.659186 6.596716 8.270921 9.355828 44 H 7.145238 8.296226 3.771422 4.611081 6.599766 45 H 7.949079 6.662895 7.476451 9.249024 11.191679 46 H 5.522596 4.943022 4.327300 5.919796 9.460128 47 H 9.684780 8.462168 8.848581 10.690268 13.295988 48 H 7.829837 7.198092 6.429707 8.000174 11.895222 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429064 7.498157 0.000000 44 H 5.515668 4.167306 9.335131 0.000000 45 H 11.601647 9.297511 2.271390 10.386978 0.000000 46 H 8.400222 7.998609 4.771092 7.636565 4.294261 47 H 13.148877 11.253772 4.707461 11.654988 2.462722 48 H 10.447387 10.229997 6.321838 9.306595 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463531194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2277 86. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003236 -0.000001763 2 9 0.000000193 -0.000002468 -0.000000590 3 9 -0.000000114 0.000001217 -0.000000316 4 8 -0.000000085 0.000001355 0.000000507 5 7 0.000000076 -0.000001040 0.000002575 6 7 0.000000157 -0.000000313 -0.000001637 7 7 -0.000000126 0.000000591 0.000003843 8 7 0.000000034 -0.000000577 0.000005039 9 7 -0.000000226 0.000002747 0.000000087 10 6 0.000000086 -0.000000049 0.000000180 11 6 0.000000054 -0.000000525 -0.000001650 12 6 0.000000044 -0.000001391 0.000001366 13 6 0.000000002 0.000000381 -0.000000099 14 6 0.000000099 0.000001056 -0.000002815 15 6 0.000000377 -0.000000886 -0.000001570 16 6 -0.000000049 -0.000000872 -0.000000179 17 6 -0.000000272 0.000001943 0.000000041 18 6 -0.000000194 -0.000001252 -0.000001334 19 6 0.000000006 -0.000000638 -0.000000541 20 6 -0.000000287 0.000002235 0.000000156 21 6 -0.000000263 -0.000002406 0.000003395 22 6 0.000000323 -0.000002675 -0.000001328 23 6 0.000000085 0.000000973 -0.000000129 24 6 0.000000116 -0.000000232 -0.000000962 25 6 -0.000000597 -0.000000496 0.000004405 26 6 0.000000422 -0.000001195 -0.000001094 27 6 -0.000000205 0.000001359 -0.000000638 28 6 0.000000142 -0.000000360 -0.000000948 29 6 -0.000000120 0.000002180 -0.000000262 30 6 -0.000000098 0.000001208 -0.000000318 31 6 -0.000000180 0.000002107 -0.000000142 32 1 0.000000289 -0.000001426 -0.000002148 33 1 0.000000008 -0.000001412 0.000001546 34 1 0.000000207 -0.000002601 0.000000822 35 1 -0.000000013 0.000001999 -0.000002409 36 1 0.000000066 0.000001519 -0.000002861 37 1 0.000000192 0.000000696 -0.000004027 38 1 -0.000000242 0.000001556 0.000001743 39 1 -0.000000263 0.000002856 0.000000455 40 1 0.000000228 -0.000001614 -0.000000684 41 1 -0.000000316 0.000003432 0.000000304 42 1 0.000000070 -0.000003114 0.000003006 43 1 0.000000393 -0.000003654 -0.000001681 44 1 -0.000000443 0.000001066 0.000005789 45 1 0.000000316 -0.000002363 -0.000001848 46 1 -0.000000183 0.000001946 -0.000000308 47 1 0.000000140 -0.000000988 -0.000001201 48 1 -0.000000360 0.000003360 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005789 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000076 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.00D-11 DEPred=-2.77D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.09099812D-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= 2.52095622D-03 Quartic linear search produced a step of -0.62214. Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.727434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560128 2.612003 2 9 0 -3.552216 -0.911046 1.745655 3 9 0 -6.943068 -0.983044 -1.477824 4 8 0 -0.785009 0.298149 -1.230220 5 7 0 -2.192996 2.003642 0.779034 6 7 0 1.566535 -1.041452 0.239806 7 7 0 -1.985886 2.739952 -0.332016 8 7 0 -3.815961 3.469104 0.763794 9 7 0 8.688785 0.796552 -1.724871 10 6 0 -1.505402 -0.183537 -0.122286 11 6 0 -0.868993 -1.543424 0.285283 12 6 0 -1.379022 0.831673 1.039066 13 6 0 -2.976900 -0.398782 -0.489388 14 6 0 -0.780938 -2.493024 -0.912064 15 6 0 0.495681 -1.356657 0.897388 16 6 0 -3.934029 -0.757219 0.457702 17 6 0 -3.423576 -0.245643 -1.802506 18 6 0 2.664848 -0.936496 1.069393 19 6 0 -5.270648 -0.959332 0.161950 20 6 0 -4.756593 -0.439905 -2.153069 21 6 0 -3.293493 2.441122 1.410279 22 6 0 2.410087 -1.179597 2.391555 23 6 0 -5.655593 -0.793379 -1.159933 24 6 0 3.969125 -0.574430 0.483273 25 6 0 -2.982725 3.607692 -0.296069 26 6 0 5.153928 -0.668024 1.225168 27 6 0 4.027205 -0.127106 -0.842719 28 6 0 6.370077 -0.314288 0.662835 29 6 0 5.239222 0.227608 -1.415852 30 6 0 6.414221 0.135987 -0.662048 31 6 0 7.674203 0.501931 -1.251100 32 1 0 -1.523718 -1.975475 1.049585 33 1 0 -0.333130 1.138595 1.117555 34 1 0 -1.706399 0.406848 1.987946 35 1 0 -0.117199 -2.072649 -1.668209 36 1 0 -1.769024 -2.648652 -1.351134 37 1 0 -0.384574 -3.459306 -0.593080 38 1 0 -1.019294 1.235623 -1.346945 39 1 0 -2.698129 0.024363 -2.560900 40 1 0 -5.980150 -1.232975 0.932553 41 1 0 -5.100863 -0.322005 -3.173296 42 1 0 -3.660557 1.989020 2.321217 43 1 0 3.088547 -1.148508 3.231064 44 1 0 -3.105070 4.364418 -1.057444 45 1 0 5.132279 -1.031716 2.246788 46 1 0 3.108912 -0.059995 -1.414144 47 1 0 7.285549 -0.389791 1.238639 48 1 0 5.282098 0.576124 -2.441634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972927 3.358160 6.047882 2.988015 0.000000 6 N 2.561387 5.337246 8.681417 3.079815 4.868001 7 N 5.886506 4.483291 6.304540 2.865533 1.348880 8 N 7.040619 4.496590 5.884324 4.818477 2.186739 9 N 9.346853 12.837544 15.734764 9.499781 11.231196 10 C 3.803252 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568439 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954435 4.152843 6.369613 2.809250 5.007367 15 C 1.745486 4.159759 7.817685 2.984169 4.305183 16 C 5.219139 1.352134 3.584909 3.725481 3.279756 17 C 6.216640 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253788 9.939946 4.325977 5.685717 19 C 6.529120 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815129 3.378824 5.778015 4.225762 1.341996 22 C 1.715946 6.003196 10.123845 5.050705 5.824226 23 C 7.474331 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633969 11.094540 5.128278 6.686230 25 C 7.007662 4.991188 6.177031 4.081136 2.086264 26 C 4.701166 8.725074 12.399303 6.498722 7.830334 27 C 4.971842 8.047475 11.021927 4.846483 6.772080 28 C 6.076209 9.999025 13.500721 7.426573 8.872008 29 C 6.289650 9.411750 12.242455 6.027503 7.950452 30 C 6.757453 10.306463 13.428883 7.223436 8.924631 31 C 8.191467 11.705107 14.694256 8.461691 10.185195 32 H 2.791068 2.394227 6.061523 3.303417 4.044070 33 H 3.269984 3.867565 7.411385 2.534283 2.078944 34 H 3.209279 2.280918 6.431645 3.349234 2.061067 35 H 4.397436 4.980275 6.914910 2.501697 5.187878 36 H 4.821217 3.973557 5.437006 3.109106 5.134316 37 H 3.894867 4.690124 7.066009 3.832070 5.915816 38 H 5.159945 4.537407 6.326983 0.973331 2.547001 39 H 6.416319 4.488973 4.495267 2.346423 3.915081 40 H 6.945649 2.580627 2.607603 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669818 2.958613 5.834445 4.872425 2.128915 43 H 2.452485 6.809006 11.083064 6.082787 6.621420 44 H 7.964788 5.990645 6.595627 4.684771 3.126946 45 H 4.427669 8.699779 12.636816 6.990881 8.063954 46 H 4.900804 7.421540 10.094472 3.914679 6.097447 47 H 6.778661 10.862133 14.497747 8.467729 9.786858 48 H 7.115446 9.888891 12.361821 6.193107 8.263628 6 7 8 9 10 6 N 0.000000 7 N 5.219740 0.000000 8 N 7.042083 2.254249 0.000000 9 N 7.613452 10.939170 13.027074 0.000000 10 C 3.209972 2.970125 4.411985 10.365823 0.000000 11 C 2.487135 4.469431 5.834297 10.043273 1.555770 12 C 3.581021 2.426866 3.601457 10.440369 1.547696 13 C 4.646240 3.295227 4.151509 11.791668 1.531796 14 C 2.990734 5.401147 6.896871 10.057714 2.546041 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512211 4.080333 4.239037 12.904001 2.561977 17 C 5.450280 3.625338 4.532020 12.157363 2.550762 18 C 1.380407 6.091760 7.842423 6.862884 4.402049 19 C 6.838119 4.971757 4.699934 14.195386 3.854831 20 C 6.787463 4.593968 4.967215 13.508899 3.841881 21 C 6.092471 2.198801 1.321991 12.494349 3.526310 22 C 2.315317 6.488858 7.938747 7.763516 4.758423 23 C 7.360702 5.161068 5.025309 14.443275 4.321192 24 C 2.459639 6.863816 8.777039 5.388013 5.521770 25 C 6.526674 1.322102 1.355286 12.090001 4.072604 26 C 3.738955 8.063254 9.888762 4.831451 6.811537 27 C 2.839505 6.681175 8.776609 4.833390 5.579601 28 C 4.876652 8.952107 10.866444 3.508777 7.915597 29 C 4.223784 7.725850 9.861769 3.509797 6.879848 30 C 5.069494 8.800645 10.853540 2.596069 7.944424 31 C 6.473673 9.958452 12.036934 1.157859 9.274116 32 H 3.328333 4.935349 5.914346 10.939696 2.141181 33 H 3.021882 2.719780 4.205536 9.465269 2.158579 34 H 3.983172 3.302077 3.914870 11.045213 2.200462 35 H 2.745696 5.332779 7.092708 9.261796 2.808155 36 H 4.029904 5.488414 6.788948 11.017026 2.767012 37 H 3.216604 6.408053 7.849738 10.085589 3.494075 38 H 3.793331 2.056061 4.155118 9.725348 1.936520 39 H 5.212224 3.584639 4.916236 11.443646 2.722620 40 H 7.580833 5.773857 5.178970 15.045216 4.715652 41 H 7.524696 5.210714 5.614638 13.910553 4.717539 42 H 6.390502 3.226154 2.154151 13.049868 3.916044 43 H 3.357917 7.318847 8.664986 7.727044 5.768924 44 H 7.261554 2.101835 2.150317 12.339778 4.910942 45 H 4.091773 8.458367 10.125594 5.636077 7.098643 46 H 2.465307 5.913347 8.071668 5.653777 4.793335 47 H 5.842043 9.910689 11.762656 3.486958 8.898061 48 H 4.859227 7.871228 10.070689 3.488245 7.212948 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851138 4.491656 17 C 3.545277 3.662696 1.395439 3.581500 4.887162 18 C 3.670317 4.413641 5.877777 4.268769 2.216169 19 C 4.441952 4.372847 2.449436 4.864485 5.826601 20 C 4.719825 4.818156 2.436562 4.643407 6.142647 21 C 4.797960 2.528503 3.431329 6.004332 5.389250 22 C 3.914220 4.497975 6.158663 4.777199 2.434920 23 C 5.055962 5.075968 2.789396 5.168413 6.510608 24 C 4.938171 5.557760 7.015995 5.309525 3.584436 25 C 5.598199 3.472857 4.011139 6.515064 6.178059 26 C 6.158352 6.705457 8.313998 6.566660 4.720268 27 C 5.220259 5.804107 7.018271 5.359161 4.124491 28 C 7.352377 7.842404 9.418106 7.639647 5.970768 29 C 6.583366 7.084678 8.291885 6.625554 5.510187 30 C 7.534127 8.007022 9.407919 7.664497 6.299917 31 C 8.917968 9.344221 10.716225 8.976308 7.720202 32 H 1.095212 2.810894 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184321 2.638500 34 H 2.721005 1.089966 2.898344 4.204259 3.024636 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761482 3.748612 39 H 3.728868 3.918106 2.132587 3.568126 4.905854 40 H 5.161323 5.044254 3.425975 5.658811 6.477107 41 H 5.600210 5.738211 3.423518 5.337438 6.997305 42 H 4.941256 2.861602 3.750798 6.231776 5.522242 43 H 4.949314 5.355851 7.154963 5.826332 3.494613 44 H 6.457983 4.455882 4.798665 7.242046 7.036865 45 H 6.334400 6.879524 8.581728 6.861479 4.839887 46 H 4.573002 5.191807 6.164986 4.615479 3.722028 47 H 8.290737 8.752519 10.406922 8.609142 6.866848 48 H 7.054395 7.520046 8.542409 6.965605 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398099 4.190181 6.857575 4.126810 4.810242 22 C 6.645750 7.245277 1.368252 8.000834 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905309 7.744992 1.475048 9.253367 9.116280 25 C 4.530519 4.160757 7.376261 5.128556 4.793548 26 C 9.120742 9.105976 2.508359 10.482704 10.472963 27 C 8.091315 7.513280 2.483405 9.388931 8.886505 28 C 10.315661 10.099418 3.779041 11.669337 11.478148 29 C 9.414277 8.684326 3.762843 10.693720 10.045167 30 C 10.446911 9.911031 4.266838 11.764985 11.284586 31 C 11.800699 11.136588 5.705032 13.103479 12.499012 32 H 2.764791 3.838776 4.315548 3.982452 4.802754 33 H 4.122620 4.471435 3.646395 5.449180 5.723257 34 H 2.942623 4.212122 4.664345 4.231380 5.212358 35 H 4.562680 3.779963 4.065107 5.580950 4.942158 36 H 3.396565 2.952242 5.333821 4.171882 3.800952 37 H 4.583017 4.585397 4.292710 5.540185 5.537589 38 H 3.965331 2.860465 4.912199 5.016833 4.174283 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330060 4.696272 7.080710 3.993445 5.207706 43 H 7.560504 8.280081 2.212982 8.906817 9.541343 44 H 5.404998 4.680729 8.118810 5.875285 5.197061 45 H 9.245222 9.498281 2.735606 10.610027 10.839685 46 H 7.320720 6.546655 2.670844 8.573792 7.909268 47 H 11.252724 11.133495 4.656008 12.615139 12.510771 48 H 9.752997 8.767699 4.633069 10.977100 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758939 8.821418 0.000000 24 C 7.918239 2.537394 9.766435 0.000000 25 C 2.090236 7.695706 5.221102 8.150199 0.000000 26 C 9.003332 3.025035 11.070238 1.401045 9.316708 27 C 8.078639 3.766077 9.710876 1.400616 7.961574 28 C 10.076484 4.406671 12.172458 2.421670 10.187067 29 C 9.257099 4.947786 10.945542 2.421382 8.959872 30 C 10.190579 5.204647 12.115775 2.791944 10.024434 31 C 11.451364 6.618715 13.392893 4.230154 11.141273 32 H 4.771638 4.231918 4.832360 5.696926 5.925474 33 H 3.247463 3.810817 6.103121 4.673988 3.887818 34 H 2.644019 4.430030 5.190936 5.953026 4.134143 35 H 6.319816 4.864812 5.706898 4.855057 6.508479 36 H 5.987922 5.799208 4.310918 6.371326 6.459727 37 H 6.876795 4.681372 5.933981 5.332517 7.535321 38 H 3.771935 5.618748 5.064296 5.613405 3.253631 39 H 4.686731 7.215969 3.373129 7.353763 4.248611 40 H 4.576608 8.516314 2.162656 9.981162 5.824613 41 H 5.648948 9.387087 2.140922 9.782581 5.311070 42 H 1.081176 6.848197 4.882654 8.255989 3.151150 43 H 7.545272 1.079838 9.791167 2.941995 8.480711 44 H 3.134362 8.546850 5.754871 8.764146 1.080414 45 H 9.151721 2.730047 11.315508 2.161486 9.687287 46 H 7.431268 4.028053 8.798808 2.145880 7.197921 47 H 10.952610 5.071799 13.167733 3.406368 11.125317 48 H 9.584164 5.889883 11.097359 3.406282 9.060969 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455627 2.455917 1.438211 32 H 6.806704 6.148986 8.075959 7.527902 8.390402 33 H 5.777825 4.945421 6.873908 6.188631 7.049749 34 H 6.985791 6.416540 8.216168 7.736900 8.546363 35 H 6.174899 4.652166 7.114094 5.834904 6.967774 36 H 7.647711 6.341368 8.703463 7.575788 8.671479 37 H 6.463149 5.534408 7.556041 6.774759 7.691196 38 H 6.953295 5.251516 7.813081 6.339547 7.545557 39 H 8.744628 6.942997 9.630136 8.022094 9.308761 40 H 11.152242 10.223585 12.387285 11.555198 12.571287 41 H 11.163644 9.422908 12.095388 10.502763 11.794629 42 H 9.271265 8.578471 10.424446 9.811948 10.669338 43 H 2.918953 4.303492 4.249724 5.302163 5.278860 44 H 9.937144 8.431443 10.706449 9.320346 10.423668 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374559 3.334599 0.000000 34 H 9.924523 2.566974 1.782948 0.000000 35 H 8.216348 3.061723 4.256665 4.694777 0.000000 36 H 9.955436 2.505353 4.743359 4.526528 1.777876 37 H 9.003792 2.489528 4.906079 4.832811 1.774882 38 H 8.724928 4.038434 2.560078 3.504352 3.444075 39 H 10.465607 4.291177 4.512845 4.671384 3.443191 40 H 13.936269 4.519379 6.127594 4.697639 6.468633 41 H 12.945115 5.776041 6.578452 6.220292 5.492445 42 H 11.977047 4.679780 3.639203 2.536350 6.705823 43 H 6.621327 5.168725 4.626622 5.191915 5.927370 44 H 11.452031 6.865456 4.777050 5.185850 7.122938 45 H 4.587882 6.828344 5.987997 6.993139 6.630819 46 H 4.602632 5.585722 4.437767 5.914337 3.810921 47 H 2.673017 8.952839 7.771416 9.058214 8.129112 48 H 2.673021 8.063399 6.671955 8.275804 6.063546 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797243 0.000000 39 H 3.077627 4.621775 2.399860 0.000000 40 H 4.995293 6.212453 5.991676 4.955479 0.000000 41 H 4.453618 6.224431 4.735079 2.503623 4.296627 42 H 6.210641 6.993528 4.582499 5.349879 4.205965 43 H 6.844192 5.659190 6.596711 8.270919 9.355830 44 H 7.145238 8.296227 3.771423 4.611079 6.599771 45 H 7.949057 6.662861 7.476469 9.249025 11.191684 46 H 5.522624 4.943066 4.327265 5.919789 9.460123 47 H 9.684765 8.462146 8.848595 10.690270 13.295993 48 H 7.829859 7.198126 6.429683 8.000168 11.895218 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429063 7.498154 0.000000 44 H 5.515667 4.167306 9.335124 0.000000 45 H 11.601646 9.297546 2.271405 10.387017 0.000000 46 H 8.400218 7.998569 4.771083 7.636507 4.294261 47 H 13.148877 11.253798 4.707466 11.655019 2.462723 48 H 10.447384 10.229961 6.321829 9.306542 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462497807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.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 0.000001 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000468 -0.000003176 -0.000001843 2 9 0.000000279 -0.000002394 -0.000000577 3 9 -0.000000095 0.000001234 -0.000000296 4 8 -0.000000202 0.000001430 0.000000557 5 7 -0.000000046 -0.000001168 0.000002833 6 7 0.000000034 -0.000000145 -0.000001382 7 7 -0.000000232 0.000000237 0.000003552 8 7 -0.000000116 -0.000001293 0.000004789 9 7 -0.000000328 0.000002758 0.000000141 10 6 0.000000016 -0.000000015 0.000000071 11 6 0.000000139 -0.000000428 -0.000001669 12 6 -0.000000010 -0.000001439 0.000001256 13 6 -0.000000038 0.000000352 0.000000013 14 6 0.000000071 0.000001046 -0.000002819 15 6 0.000000261 -0.000001047 -0.000001606 16 6 0.000000107 -0.000000877 -0.000000338 17 6 -0.000000209 0.000001898 0.000000151 18 6 0.000000131 -0.000001170 -0.000001240 19 6 0.000000044 -0.000000609 -0.000000508 20 6 -0.000000206 0.000002223 0.000000106 21 6 -0.000000103 -0.000001905 0.000003483 22 6 0.000000339 -0.000002763 -0.000001520 23 6 -0.000000066 0.000000963 -0.000000165 24 6 0.000000152 -0.000000310 -0.000000989 25 6 -0.000000326 0.000000091 0.000004811 26 6 0.000000245 -0.000001130 -0.000001246 27 6 -0.000000116 0.000001338 -0.000000547 28 6 0.000000054 -0.000000368 -0.000000969 29 6 -0.000000183 0.000002140 -0.000000207 30 6 -0.000000144 0.000001264 -0.000000380 31 6 -0.000000025 0.000002091 -0.000000208 32 1 0.000000252 -0.000001437 -0.000002105 33 1 0.000000029 -0.000001372 0.000001519 34 1 0.000000184 -0.000002573 0.000000825 35 1 -0.000000028 0.000001994 -0.000002388 36 1 0.000000046 0.000001486 -0.000002890 37 1 0.000000198 0.000000671 -0.000004038 38 1 -0.000000213 0.000001551 0.000001745 39 1 -0.000000291 0.000002858 0.000000446 40 1 0.000000206 -0.000001604 -0.000000697 41 1 -0.000000331 0.000003430 0.000000295 42 1 0.000000119 -0.000003105 0.000002945 43 1 0.000000440 -0.000003696 -0.000001659 44 1 -0.000000471 0.000001021 0.000005749 45 1 0.000000315 -0.000002381 -0.000001733 46 1 -0.000000189 0.000001941 -0.000000315 47 1 0.000000173 -0.000000978 -0.000001174 48 1 -0.000000332 0.000003372 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005749 RMS 0.000001583 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 0.000000053 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.09D-11 DEPred=-2.73D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.17075562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.607831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560149 2.611999 2 9 0 -3.552208 -0.911031 1.745666 3 9 0 -6.943081 -0.983035 -1.477791 4 8 0 -0.785013 0.298126 -1.230237 5 7 0 -2.192977 2.003642 0.779011 6 7 0 1.566531 -1.041460 0.239804 7 7 0 -1.985869 2.739941 -0.332047 8 7 0 -3.815930 3.469117 0.763771 9 7 0 8.688774 0.796601 -1.724846 10 6 0 -1.505401 -0.183549 -0.122294 11 6 0 -0.868997 -1.543435 0.285279 12 6 0 -1.379009 0.831670 1.039049 13 6 0 -2.976903 -0.398788 -0.489386 14 6 0 -0.780942 -2.493038 -0.912065 15 6 0 0.495678 -1.356670 0.897385 16 6 0 -3.934028 -0.757211 0.457714 17 6 0 -3.423586 -0.245658 -1.802502 18 6 0 2.664844 -0.936507 1.069393 19 6 0 -5.270650 -0.959319 0.161972 20 6 0 -4.756607 -0.439915 -2.153054 21 6 0 -3.293465 2.441137 1.410260 22 6 0 2.410083 -1.179614 2.391554 23 6 0 -5.655602 -0.793374 -1.159910 24 6 0 3.969119 -0.574431 0.483277 25 6 0 -2.982702 3.607689 -0.296101 26 6 0 5.153927 -0.668061 1.225161 27 6 0 4.027194 -0.127060 -0.842699 28 6 0 6.370074 -0.314313 0.662834 29 6 0 5.239210 0.227667 -1.415827 30 6 0 6.414214 0.136010 -0.662033 31 6 0 7.674194 0.501968 -1.251079 32 1 0 -1.523723 -1.975483 1.049582 33 1 0 -0.333115 1.138587 1.117530 34 1 0 -1.706384 0.406854 1.987934 35 1 0 -0.117199 -2.072668 -1.668210 36 1 0 -1.769028 -2.648662 -1.351138 37 1 0 -0.384585 -3.459321 -0.593079 38 1 0 -1.019290 1.235602 -1.346965 39 1 0 -2.698143 0.024338 -2.560903 40 1 0 -5.980148 -1.232951 0.932583 41 1 0 -5.100883 -0.322021 -3.173280 42 1 0 -3.660527 1.989046 2.321205 43 1 0 3.088542 -1.148523 3.231062 44 1 0 -3.105046 4.364409 -1.057482 45 1 0 5.132281 -1.031794 2.246766 46 1 0 3.108899 -0.059923 -1.414117 47 1 0 7.285550 -0.389844 1.238630 48 1 0 5.282083 0.576220 -2.441597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437718 0.000000 3 F 8.732996 4.679089 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972936 3.358161 6.047882 2.988014 0.000000 6 N 2.561388 5.337239 8.681419 3.079816 4.867986 7 N 5.886517 4.483291 6.304540 2.865530 1.348881 8 N 7.040625 4.496595 5.884329 4.818476 2.186739 9 N 9.346852 12.837527 15.734771 9.499777 11.231151 10 C 3.803256 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349564 2.386459 3.818174 12 C 3.568447 2.873866 6.370756 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954432 4.152854 6.369623 2.809242 5.007366 15 C 1.745486 4.159754 7.817684 2.984173 4.305180 16 C 5.219132 1.352134 3.584909 3.725481 3.279756 17 C 6.216640 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253777 9.939946 4.325982 5.685703 19 C 6.529111 2.337405 2.342309 4.862135 4.316474 20 C 7.368808 4.107621 2.351941 4.143653 4.597845 21 C 5.815135 3.378828 5.778018 4.225761 1.341996 22 C 1.715946 6.003184 10.123840 5.050715 5.824223 23 C 7.474325 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633956 11.094542 5.128280 6.686206 25 C 7.007672 4.991190 6.177033 4.081134 2.086264 26 C 4.701166 8.725064 12.399304 6.498731 7.830329 27 C 4.971840 8.047458 11.021931 4.846474 6.772028 28 C 6.076208 9.999014 13.500724 7.426579 8.871993 29 C 6.289648 9.411732 12.242461 6.027493 7.950397 30 C 6.757452 10.306448 13.428888 7.223434 8.924595 31 C 8.191465 11.705090 14.694262 8.461688 10.185154 32 H 2.791067 2.394231 6.061518 3.303417 4.044076 33 H 3.269998 3.867564 7.411385 2.534285 2.078943 34 H 3.209283 2.280917 6.431643 3.349234 2.061067 35 H 4.397432 4.980284 6.914927 2.501691 5.187875 36 H 4.821215 3.973573 5.437019 3.109093 5.134315 37 H 3.894862 4.690133 7.066016 3.832064 5.915816 38 H 5.159955 4.537408 6.326987 0.973331 2.546998 39 H 6.416322 4.488973 4.495267 2.346422 3.915081 40 H 6.945638 2.580626 2.607604 5.831931 4.984153 41 H 8.321790 5.190506 2.589462 4.773545 5.430030 42 H 5.669820 2.958618 5.834449 4.872426 2.128915 43 H 2.452486 6.808992 11.083057 6.082797 6.621416 44 H 7.964799 5.990648 6.595630 4.684769 3.126947 45 H 4.427669 8.699772 12.636814 6.990894 8.063968 46 H 4.900802 7.421520 10.094478 3.914659 6.097376 47 H 6.778661 10.862123 14.497750 8.467738 9.786854 48 H 7.115444 9.888871 12.361829 6.193091 8.263557 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939126 13.027018 0.000000 10 C 3.209968 2.970124 4.411986 10.365813 0.000000 11 C 2.487135 4.469430 5.834300 10.043274 1.555769 12 C 3.581007 2.426867 3.601457 10.440335 1.547696 13 C 4.646239 3.295227 4.151513 11.791664 1.531797 14 C 2.990738 5.401142 6.896874 10.057727 2.546040 15 C 1.295568 4.944876 6.472715 8.867892 2.533826 16 C 5.512207 4.080333 4.239041 12.903993 2.561977 17 C 5.450283 3.625337 4.532024 12.157369 2.550763 18 C 1.380407 6.091751 7.842408 6.862884 4.402046 19 C 6.838117 4.971757 4.699939 14.195382 3.854832 20 C 6.787467 4.593968 4.967220 13.508909 3.841881 21 C 6.092456 2.198801 1.321991 12.494297 3.526311 22 C 2.315317 6.488860 7.938741 7.763514 4.758423 23 C 7.360703 5.161067 5.025313 14.443279 4.321192 24 C 2.459640 6.863797 8.777013 5.388012 5.521765 25 C 6.526661 1.322102 1.355286 12.089950 4.072605 26 C 3.738952 8.063254 9.888754 4.831451 6.811537 27 C 2.839508 6.681122 8.776550 4.833390 5.579587 28 C 4.876651 8.952097 10.866426 3.508777 7.915595 29 C 4.223786 7.725793 9.861705 3.509796 6.879834 30 C 5.069495 8.800610 10.853495 2.596069 7.944415 31 C 6.473674 9.958412 12.036883 1.157859 9.274107 32 H 3.328334 4.935352 5.914353 10.939698 2.141182 33 H 3.021864 2.719781 4.205535 9.465228 2.158579 34 H 3.983158 3.302077 3.914871 11.045178 2.200462 35 H 2.745697 5.332772 7.092709 9.261808 2.808155 36 H 4.029906 5.488406 6.788952 11.017038 2.767009 37 H 3.216613 6.408049 7.849741 10.085614 3.494074 38 H 3.793326 2.056057 4.155116 9.725329 1.936520 39 H 5.212229 3.584638 4.916239 11.443656 2.722620 40 H 7.580830 5.773857 5.178975 15.045208 4.715652 41 H 7.524702 5.210713 5.614642 13.910569 4.717539 42 H 6.390487 3.226154 2.154151 13.049816 3.916047 43 H 3.357917 7.318849 8.664980 7.727039 5.768925 44 H 7.261543 2.101835 2.150317 12.339725 4.910943 45 H 4.091768 8.458388 10.125609 5.636078 7.098647 46 H 2.465313 5.913271 8.071591 5.653777 4.793313 47 H 5.842041 9.910691 11.762650 3.486958 8.898062 48 H 4.859231 7.871151 10.070604 3.488244 7.212929 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885021 3.859985 2.489016 0.000000 16 C 3.168959 3.064412 1.393396 3.851148 4.491654 17 C 3.545277 3.662696 1.395439 3.581503 4.887164 18 C 3.670316 4.413628 5.877775 4.268771 2.216169 19 C 4.441953 4.372846 2.449437 4.864496 5.826599 20 C 4.719825 4.818156 2.436562 4.643413 6.142648 21 C 4.797963 2.528503 3.431332 6.004336 5.389247 22 C 3.914220 4.497971 6.158662 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168423 6.510607 24 C 4.938172 5.557740 7.015992 5.309531 3.584436 25 C 5.598199 3.472858 4.011141 6.515062 6.178057 26 C 6.158349 6.705451 8.313999 6.566654 4.720265 27 C 5.220262 5.804065 7.018265 5.359183 4.124493 28 C 7.352376 7.842391 9.418106 7.639646 5.970767 29 C 6.583370 7.084635 8.291879 6.625575 5.510188 30 C 7.534128 8.006993 9.407916 7.664508 6.299917 31 C 8.917969 9.344189 10.716221 8.976320 7.720203 32 H 1.095212 2.810901 2.639341 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184317 2.638497 34 H 2.721007 1.089966 2.898342 4.204261 3.024631 35 H 2.159029 4.166124 3.517017 1.090422 2.733231 36 H 2.170125 4.240025 2.695090 1.092390 3.442962 37 H 2.162588 4.697374 4.012198 1.092042 2.723506 38 H 3.226431 2.446553 2.690524 3.761476 3.748614 39 H 3.728866 3.918106 2.132587 3.568123 4.905857 40 H 5.161325 5.044252 3.425975 5.658824 6.477103 41 H 5.600209 5.738211 3.423518 5.337442 6.997307 42 H 4.941260 2.861603 3.750801 6.231783 5.522238 43 H 4.949314 5.355847 7.154961 5.826332 3.494613 44 H 6.457983 4.455883 4.798666 7.242043 7.036864 45 H 6.334393 6.879533 8.581730 6.861462 4.839883 46 H 4.573009 5.191751 6.164977 4.615514 3.722032 47 H 8.290735 8.752514 10.406924 8.609136 6.866846 48 H 7.054400 7.519992 8.542401 6.965636 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767129 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398102 4.190184 6.857559 4.126813 4.810245 22 C 6.645743 7.245279 1.368252 8.000826 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905302 7.744997 1.475048 9.253363 9.116285 25 C 4.530521 4.160758 7.376250 5.128558 4.793549 26 C 9.120737 9.105982 2.508359 10.482701 10.472969 27 C 8.091305 7.513283 2.483405 9.388926 8.886511 28 C 10.315656 10.099425 3.779041 11.669334 11.478155 29 C 9.414268 8.684330 3.762842 10.693716 10.045175 30 C 10.446903 9.911037 4.266838 11.764981 11.284595 31 C 11.800691 11.136594 5.705032 13.103475 12.499021 32 H 2.764790 3.838770 4.315548 3.982449 4.802748 33 H 4.122619 4.471436 3.646379 5.449180 5.723258 34 H 2.942621 4.212121 4.664329 4.231378 5.212357 35 H 4.562692 3.779973 4.065107 5.580965 4.942172 36 H 3.396580 2.952240 5.333822 4.171898 3.800956 37 H 4.583024 4.585397 4.292717 5.540194 5.537592 38 H 3.965333 2.860469 4.912197 5.016835 4.174287 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330065 4.696275 7.080692 3.993450 5.207709 43 H 7.560495 8.280082 2.212982 8.906807 9.541342 44 H 5.405000 4.680731 8.118801 5.875287 5.197063 45 H 9.245218 9.498287 2.735605 10.610023 10.839689 46 H 7.320709 6.546656 2.670844 8.573786 7.909273 47 H 11.252721 11.133502 4.656008 12.615136 12.510779 48 H 9.752986 8.767702 4.633069 10.977095 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826656 0.000000 23 C 4.758942 8.821414 0.000000 24 C 7.918212 2.537393 9.766436 0.000000 25 C 2.090236 7.695706 5.221103 8.150177 0.000000 26 C 9.003322 3.025036 11.070239 1.401045 9.316706 27 C 8.078584 3.766074 9.710878 1.400617 7.961518 28 C 10.076465 4.406671 12.172460 2.421670 10.187054 29 C 9.257039 4.947783 10.945545 2.421382 8.959809 30 C 10.190537 5.204645 12.115779 2.791944 10.024394 31 C 11.451317 6.618713 13.392897 4.230154 11.141226 32 H 4.771647 4.231917 4.832356 5.696926 5.925479 33 H 3.247461 3.810816 6.103121 4.673962 3.887819 34 H 2.644020 4.430021 5.190934 5.953004 4.134144 35 H 6.319817 4.864811 5.706914 4.855060 6.508475 36 H 5.987928 5.799207 4.310930 6.371330 6.459724 37 H 6.876799 4.681374 5.933986 5.332529 7.535320 38 H 3.771933 5.618753 5.064299 5.613398 3.253629 39 H 4.686733 7.215975 3.373129 7.353771 4.248612 40 H 4.576611 8.516303 2.162656 9.981155 5.824616 41 H 5.648951 9.387089 2.140922 9.782590 5.311071 42 H 1.081176 6.848186 4.882658 8.255961 3.151150 43 H 7.545264 1.079838 9.791161 2.941993 8.480710 44 H 3.134362 8.546852 5.754873 8.764125 1.080414 45 H 9.151732 2.730051 11.315507 2.161486 9.687307 46 H 7.431196 4.028050 8.798809 2.145881 7.197843 47 H 10.952602 5.071800 13.167735 3.406368 11.125317 48 H 9.584088 5.889879 11.097363 3.406282 9.060884 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148990 8.075958 7.527906 8.390403 33 H 5.777818 4.945367 6.873893 6.188577 7.049712 34 H 6.985781 6.416500 8.216152 7.736859 8.546332 35 H 6.174892 4.652188 7.114091 5.834926 6.967784 36 H 7.647705 6.341386 8.703462 7.575807 8.671488 37 H 6.463145 5.534443 7.556044 6.774796 7.691217 38 H 6.953299 5.251489 7.813081 6.339519 7.545542 39 H 8.744638 6.943004 9.630147 8.022102 9.308771 40 H 11.152235 10.223577 12.387278 11.555191 12.571279 41 H 11.163653 9.422919 12.095399 10.502777 11.794643 42 H 9.271253 8.578418 10.424424 9.811890 10.669295 43 H 2.918955 4.303486 4.249724 5.302156 5.278855 44 H 9.937145 8.431386 10.706438 9.320282 10.423629 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374520 3.334606 0.000000 34 H 9.924490 2.566983 1.782948 0.000000 35 H 8.216359 3.061722 4.256657 4.694777 0.000000 36 H 9.955447 2.505354 4.743355 4.526533 1.777876 37 H 9.003815 2.489527 4.906077 4.832814 1.774882 38 H 8.724911 4.038435 2.560076 3.504350 3.444070 39 H 10.465617 4.291171 4.512846 4.671383 3.443197 40 H 13.936261 4.519377 6.127592 4.697636 6.468649 41 H 12.945130 5.776034 6.578453 6.220290 5.492459 42 H 11.976999 4.679791 3.639201 2.536350 6.705827 43 H 6.621323 5.168725 4.626621 5.191906 5.927368 44 H 11.451984 6.865459 4.777050 5.185851 7.122933 45 H 4.587883 6.828337 5.988011 6.993143 6.630800 46 H 4.602632 5.585729 4.437693 5.914286 3.810960 47 H 2.673017 8.952837 7.771410 9.058204 8.129103 48 H 2.673021 8.063405 6.671887 8.275753 6.063578 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955961 4.797238 0.000000 39 H 3.077615 4.621771 2.399865 0.000000 40 H 4.995313 6.212463 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735084 2.503623 4.296628 42 H 6.210652 6.993536 4.582497 5.349882 4.205970 43 H 6.844192 5.659192 6.596717 8.270925 9.355816 44 H 7.145232 8.296224 3.771420 4.611080 6.599774 45 H 7.949040 6.662839 7.476484 9.249034 11.191677 46 H 5.522654 4.943120 4.327220 5.919793 9.460115 47 H 9.684758 8.462140 8.848601 10.690282 13.295986 48 H 7.829887 7.198175 6.429642 8.000176 11.895210 41 42 43 44 45 41 H 0.000000 42 H 6.132293 0.000000 43 H 10.429065 7.498141 0.000000 44 H 5.515668 4.167306 9.335125 0.000000 45 H 11.601652 9.297552 2.271416 10.387041 0.000000 46 H 8.400230 7.998502 4.771075 7.636426 4.294261 47 H 13.148889 11.253786 4.707468 11.655022 2.462724 48 H 10.447400 10.229889 6.321821 9.306453 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467783392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2585 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000410 -0.000003145 -0.000001829 2 9 0.000000322 -0.000002411 -0.000000582 3 9 -0.000000039 0.000001252 -0.000000288 4 8 -0.000000160 0.000001556 0.000000653 5 7 -0.000000246 -0.000000926 0.000002598 6 7 0.000000101 -0.000000251 -0.000001147 7 7 -0.000000255 0.000000177 0.000003847 8 7 -0.000000548 -0.000001447 0.000004843 9 7 -0.000000362 0.000002636 0.000000147 10 6 -0.000000142 0.000000177 -0.000000124 11 6 0.000000156 -0.000000459 -0.000001705 12 6 -0.000000000 -0.000001331 0.000001238 13 6 -0.000000010 0.000000305 0.000000023 14 6 0.000000094 0.000000969 -0.000002859 15 6 0.000000185 -0.000001024 -0.000001617 16 6 0.000000171 -0.000000877 -0.000000573 17 6 -0.000000097 0.000001899 0.000000353 18 6 0.000000279 -0.000001017 -0.000001349 19 6 0.000000190 -0.000000636 -0.000000343 20 6 -0.000000153 0.000002224 0.000000097 21 6 0.000000124 -0.000001987 0.000003546 22 6 0.000000331 -0.000002678 -0.000001717 23 6 -0.000000271 0.000000903 -0.000000271 24 6 0.000000198 -0.000000374 -0.000000996 25 6 0.000000154 0.000000019 0.000004789 26 6 -0.000000017 -0.000001008 -0.000001371 27 6 -0.000000071 0.000001220 -0.000000387 28 6 -0.000000005 -0.000000442 -0.000000695 29 6 -0.000000437 0.000002058 -0.000000325 30 6 -0.000000304 0.000001220 -0.000000419 31 6 0.000000341 0.000002311 -0.000000368 32 1 0.000000241 -0.000001397 -0.000002042 33 1 0.000000050 -0.000001449 0.000001519 34 1 0.000000190 -0.000002546 0.000000808 35 1 -0.000000070 0.000001983 -0.000002334 36 1 0.000000032 0.000001456 -0.000002922 37 1 0.000000186 0.000000640 -0.000004024 38 1 -0.000000285 0.000001438 0.000001719 39 1 -0.000000330 0.000002917 0.000000459 40 1 0.000000164 -0.000001623 -0.000000745 41 1 -0.000000362 0.000003442 0.000000285 42 1 0.000000092 -0.000003106 0.000002921 43 1 0.000000450 -0.000003746 -0.000001601 44 1 -0.000000488 0.000001062 0.000005730 45 1 0.000000339 -0.000002293 -0.000001663 46 1 -0.000000126 0.000001916 -0.000000289 47 1 0.000000230 -0.000000924 -0.000001168 48 1 -0.000000252 0.000003317 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005730 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000100 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 2.50D-11 DEPred=-1.61D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.05341340D-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= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89467 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11431 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 0.00000 0.00000 0.00001 0.00001 3.12611 D5 -2.89203 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00001 -0.00001 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 -0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 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0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12601 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95432 -0.00000 0.00000 -0.00008 -0.00008 -2.95440 D90 0.18745 -0.00000 0.00000 -0.00008 -0.00008 0.18737 D91 0.19615 -0.00000 0.00000 -0.00009 -0.00009 0.19607 D92 -2.94526 -0.00000 0.00000 -0.00009 -0.00009 -2.94535 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00001 -0.00001 -3.13299 D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02232 D103 0.00843 -0.00000 0.00000 -0.00001 -0.00001 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00001 -0.00001 -3.11945 D105 3.13463 0.00000 0.00000 0.00001 0.00001 3.13464 D106 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00438 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00001 0.00001 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.682552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560131 2.612001 2 9 0 -3.552218 -0.911057 1.745647 3 9 0 -6.943060 -0.983049 -1.477843 4 8 0 -0.785006 0.298169 -1.230208 5 7 0 -2.193006 2.003642 0.779053 6 7 0 1.566536 -1.041445 0.239806 7 7 0 -1.985892 2.739961 -0.331990 8 7 0 -3.815982 3.469090 0.763811 9 7 0 8.688791 0.796522 -1.724888 10 6 0 -1.505402 -0.183527 -0.122281 11 6 0 -0.868992 -1.543415 0.285281 12 6 0 -1.379028 0.831674 1.039079 13 6 0 -2.976898 -0.398774 -0.489390 14 6 0 -0.780936 -2.493011 -0.912069 15 6 0 0.495682 -1.356650 0.897388 16 6 0 -3.934028 -0.757223 0.457694 17 6 0 -3.423570 -0.245628 -1.802508 18 6 0 2.664851 -0.936493 1.069393 19 6 0 -5.270645 -0.959340 0.161936 20 6 0 -4.756585 -0.439894 -2.153077 21 6 0 -3.293510 2.441110 1.410294 22 6 0 2.410090 -1.179600 2.391554 23 6 0 -5.655587 -0.793379 -1.159947 24 6 0 3.969128 -0.574431 0.483271 25 6 0 -2.982738 3.607693 -0.296045 26 6 0 5.153926 -0.667975 1.225181 27 6 0 4.027214 -0.127161 -0.842739 28 6 0 6.370074 -0.314247 0.662845 29 6 0 5.239231 0.227546 -1.415876 30 6 0 6.414225 0.135972 -0.662058 31 6 0 7.674208 0.501908 -1.251113 32 1 0 -1.523717 -1.975470 1.049582 33 1 0 -0.333138 1.138599 1.117572 34 1 0 -1.706406 0.406841 1.987955 35 1 0 -0.117200 -2.072633 -1.668214 36 1 0 -1.769023 -2.648641 -1.351138 37 1 0 -0.384570 -3.459293 -0.593089 38 1 0 -1.019293 1.235644 -1.346927 39 1 0 -2.698123 0.024388 -2.560898 40 1 0 -5.980149 -1.232992 0.932535 41 1 0 -5.100852 -0.321989 -3.173304 42 1 0 -3.660577 1.988998 2.321226 43 1 0 3.088550 -1.148520 3.231062 44 1 0 -3.105083 4.364423 -1.057416 45 1 0 5.132273 -1.031620 2.246818 46 1 0 3.108926 -0.060086 -1.414175 47 1 0 7.285543 -0.389712 1.238661 48 1 0 5.282113 0.576020 -2.441672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733007 4.679090 0.000000 4 O 4.536140 4.239741 6.294796 0.000000 5 N 4.972929 3.358159 6.047885 2.988014 0.000000 6 N 2.561387 5.337247 8.681414 3.079815 4.868007 7 N 5.886505 4.483289 6.304545 2.865531 1.348880 8 N 7.040622 4.496584 5.884315 4.818472 2.186738 9 N 9.346856 12.837552 15.734759 9.499784 11.231222 10 C 3.803254 2.864945 5.660821 1.406593 2.463516 11 C 2.835446 3.119655 6.349560 2.386461 3.818172 12 C 3.568441 2.873865 6.370758 2.405651 1.450407 13 C 4.986782 2.364068 4.129026 2.416388 2.827549 14 C 3.954435 4.152835 6.369604 2.809256 5.007367 15 C 1.745487 4.159759 7.817684 2.984168 4.305184 16 C 5.219143 1.352135 3.584909 3.725480 3.279756 17 C 6.216642 3.612306 3.610541 2.754135 3.638401 18 C 2.535675 6.253792 9.939946 4.325977 5.685725 19 C 6.529124 2.337405 2.342309 4.862135 4.316475 20 C 7.368813 4.107621 2.351941 4.143653 4.597846 21 C 5.815133 3.378819 5.778011 4.225759 1.341996 22 C 1.715946 6.003201 10.123846 5.050703 5.824232 23 C 7.474335 3.588939 1.339634 4.991890 4.855153 24 C 3.982024 7.633974 11.094538 5.128278 6.686243 25 C 7.007663 4.991184 6.177030 4.081132 2.086263 26 C 4.701166 8.725074 12.399301 6.498714 7.830324 27 C 4.971844 8.047486 11.021924 4.846494 6.772124 28 C 6.076209 9.999026 13.500717 7.426566 8.872004 29 C 6.289652 9.411760 12.242450 6.027512 7.950496 30 C 6.757455 10.306469 13.428878 7.223437 8.924652 31 C 8.191470 11.705114 14.694251 8.461694 10.185219 32 H 2.791069 2.394222 6.061523 3.303418 4.044065 33 H 3.269986 3.867564 7.411386 2.534281 2.078943 34 H 3.209283 2.280918 6.431648 3.349233 2.061067 35 H 4.397438 4.980267 6.914897 2.501703 5.187880 36 H 4.821217 3.973545 5.436995 3.109116 5.134317 37 H 3.894865 4.690116 7.066001 3.832074 5.915815 38 H 5.159944 4.537406 6.326986 0.973331 2.547001 39 H 6.416321 4.488972 4.495267 2.346424 3.915081 40 H 6.945654 2.580628 2.607603 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773546 5.430032 42 H 5.669824 2.958607 5.834439 4.872422 2.128915 43 H 2.452484 6.809012 11.083067 6.082786 6.621428 44 H 7.964788 5.990641 6.595625 4.684766 3.126946 45 H 4.427668 8.699775 12.636815 6.990868 8.063923 46 H 4.900806 7.421554 10.094470 3.914703 6.097516 47 H 6.778661 10.862131 14.497743 8.467719 9.786841 48 H 7.115449 9.888905 12.361816 6.193124 8.263690 6 7 8 9 10 6 N 0.000000 7 N 5.219744 0.000000 8 N 7.042089 2.254249 0.000000 9 N 7.613452 10.939194 13.027110 0.000000 10 C 3.209974 2.970123 4.411979 10.365829 0.000000 11 C 2.487135 4.469429 5.834291 10.043271 1.555770 12 C 3.581028 2.426865 3.601456 10.440389 1.547696 13 C 4.646240 3.295227 4.151500 11.791670 1.531796 14 C 2.990734 5.401149 6.896864 10.057705 2.546042 15 C 1.295568 4.944877 6.472717 8.867892 2.533827 16 C 5.512210 4.080334 4.239029 12.904005 2.561976 17 C 5.450278 3.625339 4.532010 12.157359 2.550762 18 C 1.380407 6.091765 7.842432 6.862885 4.402051 19 C 6.838118 4.971760 4.699925 14.195387 3.854831 20 C 6.787460 4.593972 4.967205 13.508893 3.841880 21 C 6.092477 2.198801 1.321991 12.494381 3.526307 22 C 2.315316 6.488860 7.938755 7.763520 4.758425 23 C 7.360700 5.161072 5.025299 14.443272 4.321192 24 C 2.459639 6.863826 8.777056 5.388014 5.521773 25 C 6.526677 1.322102 1.355286 12.090032 4.072600 26 C 3.738958 8.063238 9.888752 4.831452 6.811534 27 C 2.839499 6.681220 8.776660 4.833391 5.579613 28 C 4.876654 8.952098 10.866443 3.508778 7.915595 29 C 4.223779 7.725895 9.861822 3.509798 6.879859 30 C 5.069493 8.800664 10.853568 2.596070 7.944428 31 C 6.473673 9.958474 12.036967 1.157859 9.274122 32 H 3.328333 4.935345 5.914337 10.939695 2.141181 33 H 3.021891 2.719777 4.205537 9.465293 2.158578 34 H 3.983178 3.302076 3.914870 11.045233 2.200463 35 H 2.745698 5.332782 7.092703 9.261789 2.808155 36 H 4.029905 5.488417 6.788939 11.017018 2.767015 37 H 3.216601 6.408054 7.849730 10.085574 3.494076 38 H 3.793332 2.056059 4.155114 9.725357 1.936520 39 H 5.212222 3.584639 4.916226 11.443640 2.722621 40 H 7.580832 5.773860 5.178963 15.045218 4.715651 41 H 7.524693 5.210717 5.614628 13.910544 4.717539 42 H 6.390509 3.226154 2.154150 13.049901 3.916041 43 H 3.357917 7.318852 8.665000 7.727051 5.768928 44 H 7.261558 2.101835 2.150317 12.339810 4.910938 45 H 4.091781 8.458330 10.125560 5.636077 7.098635 46 H 2.465296 5.913422 8.071745 5.653779 4.793355 47 H 5.842046 9.910666 11.762640 3.486958 8.898055 48 H 4.859221 7.871296 10.070765 3.488245 7.212964 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901054 3.063778 0.000000 15 C 1.507279 2.885027 3.859986 2.489017 0.000000 16 C 3.168954 3.064413 1.393396 3.851129 4.491656 17 C 3.545277 3.662697 1.395439 3.581498 4.887161 18 C 3.670318 4.413649 5.877778 4.268769 2.216170 19 C 4.441949 4.372847 2.449436 4.864475 5.826601 20 C 4.719823 4.818157 2.436562 4.643401 6.142645 21 C 4.797956 2.528503 3.431324 6.004328 5.389252 22 C 3.914220 4.497980 6.158665 4.777198 2.434920 23 C 5.055959 5.075969 2.789397 5.168405 6.510607 24 C 4.938171 5.557772 7.015996 5.309523 3.584436 25 C 5.598195 3.472856 4.011134 6.515061 6.178058 26 C 6.158356 6.705451 8.313995 6.566672 4.720271 27 C 5.220253 5.804142 7.018277 5.359139 4.124488 28 C 7.352380 7.842402 9.418103 7.639654 5.970770 29 C 6.583360 7.084712 8.291889 6.625532 5.510184 30 C 7.534126 8.007039 9.407920 7.664491 6.299916 31 C 8.917967 9.344240 10.716226 8.976300 7.720203 32 H 1.095213 2.810889 2.639345 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184323 2.638502 34 H 2.721003 1.089966 2.898345 4.204257 3.024638 35 H 2.159029 4.166130 3.517002 1.090422 2.733234 36 H 2.170126 4.240026 2.695083 1.092390 3.442963 37 H 2.162588 4.697374 4.012194 1.092042 2.723503 38 H 3.226432 2.446554 2.690522 3.761488 3.748612 39 H 3.728869 3.918106 2.132587 3.568129 4.905853 40 H 5.161320 5.044254 3.425975 5.658800 6.477107 41 H 5.600209 5.738212 3.423518 5.337434 6.997303 42 H 4.941251 2.861602 3.750792 6.231769 5.522244 43 H 4.949314 5.355858 7.154966 5.826330 3.494613 44 H 6.457979 4.455881 4.798659 7.242043 7.036864 45 H 6.334409 6.879501 8.581723 6.861506 4.839894 46 H 4.572991 5.191861 6.164997 4.615438 3.722021 47 H 8.290742 8.752508 10.406917 8.609158 6.866851 48 H 7.054387 7.520092 8.542417 6.965573 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629594 6.767125 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391966 8.106086 2.427626 0.000000 21 C 3.398094 4.190176 6.857586 4.126806 4.810238 22 C 6.645754 7.245277 1.368252 8.000837 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905311 7.744991 1.475048 9.253368 9.116277 25 C 4.530515 4.160751 7.376267 5.128554 4.793544 26 C 9.120740 9.105971 2.508359 10.482703 10.472959 27 C 8.091321 7.513280 2.483405 9.388934 8.886502 28 C 10.315660 10.099413 3.779041 11.669336 11.478142 29 C 9.414283 8.684325 3.762843 10.693722 10.045163 30 C 10.446913 9.911027 4.266839 11.764985 11.284581 31 C 11.800703 11.136585 5.705034 13.103480 12.499006 32 H 2.764789 3.838778 4.315549 3.982450 4.802755 33 H 4.122620 4.471434 3.646404 5.449181 5.723257 34 H 2.942625 4.212123 4.664354 4.231382 5.212360 35 H 4.562671 3.779955 4.065109 5.580938 4.942148 36 H 3.396555 2.952242 5.333822 4.171869 3.800947 37 H 4.583010 4.585397 4.292707 5.540177 5.537586 38 H 3.965332 2.860467 4.912199 5.016834 4.174286 39 H 3.354143 1.083668 6.547045 3.872909 2.149219 40 H 2.153704 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870414 3.399835 1.083183 42 H 3.330054 4.696266 7.080722 3.993439 5.207700 43 H 7.560509 8.280082 2.212982 8.906822 9.541345 44 H 5.404994 4.680723 8.118816 5.875282 5.197056 45 H 9.245218 9.498277 2.735607 10.610026 10.839683 46 H 7.320730 6.546658 2.670843 8.573797 7.909266 47 H 11.252721 11.133488 4.656008 12.615136 12.510765 48 H 9.753005 8.767699 4.633070 10.977104 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826673 0.000000 23 C 4.758935 8.821420 0.000000 24 C 7.918255 2.537395 9.766434 0.000000 25 C 2.090236 7.695710 5.221100 8.150211 0.000000 26 C 9.003324 3.025033 11.070236 1.401045 9.316693 27 C 8.078686 3.766081 9.710875 1.400617 7.961623 28 C 10.076484 4.406671 12.172455 2.421670 10.187060 29 C 9.257147 4.947790 10.945540 2.421382 8.959922 30 C 10.190605 5.204650 12.115773 2.791944 10.024457 31 C 11.451394 6.618719 13.392890 4.230156 11.141300 32 H 4.771631 4.231918 4.832360 5.696925 5.925468 33 H 3.247465 3.810823 6.103122 4.674002 3.887817 34 H 2.644020 4.430037 5.190938 5.953038 4.134143 35 H 6.319812 4.864814 5.706886 4.855056 6.508476 36 H 5.987916 5.799207 4.310908 6.371325 6.459725 37 H 6.876790 4.681369 5.933974 5.332510 7.535318 38 H 3.771933 5.618746 5.064298 5.613407 3.253627 39 H 4.686725 7.215969 3.373129 7.353760 4.248605 40 H 4.576604 8.516319 2.162656 9.981165 5.824612 41 H 5.648944 9.387086 2.140922 9.782577 5.311067 42 H 1.081176 6.848208 4.882648 8.256007 3.151150 43 H 7.545286 1.079838 9.791170 2.941998 8.480719 44 H 3.134362 8.546854 5.754868 8.764158 1.080414 45 H 9.151690 2.730041 11.315507 2.161486 9.687248 46 H 7.431338 4.028058 8.798808 2.145880 7.197999 47 H 10.952596 5.071797 13.167729 3.406368 11.125294 48 H 9.584232 5.889889 11.097357 3.406283 9.061044 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723314 2.455629 2.455918 1.438211 32 H 6.806709 6.148980 8.075962 7.527897 8.390401 33 H 5.777816 4.945466 6.873906 6.188673 7.049769 34 H 6.985786 6.416571 8.216168 7.736931 8.546379 35 H 6.174914 4.652143 7.114104 5.834882 6.967769 36 H 7.647723 6.341348 8.703472 7.575768 8.671474 37 H 6.463164 5.534372 7.556050 6.774725 7.691184 38 H 6.953282 5.251540 7.813072 6.339569 7.545563 39 H 8.744623 6.942996 9.630129 8.022091 9.308756 40 H 11.152242 10.223589 12.387285 11.555202 12.571289 41 H 11.163639 9.422902 12.095381 10.502755 11.794622 42 H 9.271261 8.578516 10.424449 9.811995 10.669365 43 H 2.918948 4.303501 4.249724 5.302172 5.278866 44 H 9.937128 8.431493 10.706440 9.320399 10.423691 45 H 1.084642 3.403610 2.134419 3.874567 3.386478 46 H 3.393782 1.083648 3.874751 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150773 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799613 0.000000 33 H 8.374582 3.334595 0.000000 34 H 9.924542 2.566968 1.782948 0.000000 35 H 8.216342 3.061723 4.256670 4.694778 0.000000 36 H 9.955430 2.505352 4.743362 4.526526 1.777876 37 H 9.003778 2.489530 4.906080 4.832808 1.774882 38 H 8.724936 4.038434 2.560074 3.504351 3.444081 39 H 10.465601 4.291180 4.512844 4.671385 3.443188 40 H 13.936271 4.519376 6.127595 4.697642 6.468621 41 H 12.945107 5.776042 6.578452 6.220294 5.492435 42 H 11.977079 4.679771 3.639206 2.536351 6.705819 43 H 6.621335 5.168724 4.626630 5.191924 5.927371 44 H 11.452060 6.865450 4.777049 5.185850 7.122935 45 H 4.587883 6.828354 5.987968 6.993119 6.630848 46 H 4.602633 5.585711 4.437836 5.914384 3.810875 47 H 2.673018 8.952845 7.771402 9.058205 8.129129 48 H 2.673022 8.063391 6.672012 8.275846 6.063512 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955981 4.797247 0.000000 39 H 3.077634 4.621779 2.399862 0.000000 40 H 4.995278 6.212443 5.991678 4.955479 0.000000 41 H 4.453615 6.224429 4.735082 2.503623 4.296627 42 H 6.210631 6.993521 4.582497 5.349874 4.205959 43 H 6.844190 5.659184 6.596711 8.270919 9.355836 44 H 7.145236 8.296224 3.771418 4.611071 6.599769 45 H 7.949083 6.662898 7.476446 9.249020 11.191684 46 H 5.522587 4.943005 4.327312 5.919791 9.460128 47 H 9.684781 8.462166 8.848578 10.690262 13.295992 48 H 7.829828 7.198076 6.429719 8.000167 11.895223 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429064 7.498170 0.000000 44 H 5.515662 4.167306 9.335132 0.000000 45 H 11.601644 9.297520 2.271388 10.386976 0.000000 46 H 8.400213 7.998634 4.771094 7.636587 4.294261 47 H 13.148871 11.253788 4.707462 11.654993 2.462722 48 H 10.447376 10.230025 6.321841 9.306623 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460351700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000001 -0.000003 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000002993 -0.000001831 2 9 0.000000082 -0.000002458 -0.000000597 3 9 -0.000000242 0.000001202 -0.000000345 4 8 -0.000000110 0.000001111 0.000000425 5 7 0.000000135 -0.000001245 0.000003030 6 7 0.000000191 -0.000000150 -0.000001551 7 7 -0.000000370 0.000000322 0.000003734 8 7 0.000000140 -0.000000616 0.000004717 9 7 -0.000000064 0.000002832 0.000000022 10 6 0.000000164 -0.000000230 0.000000407 11 6 0.000000032 -0.000000452 -0.000001572 12 6 0.000000208 -0.000001374 0.000001446 13 6 -0.000000091 0.000000380 -0.000000299 14 6 0.000000087 0.000001104 -0.000002776 15 6 0.000000327 -0.000001174 -0.000001598 16 6 0.000000040 -0.000000849 -0.000000071 17 6 -0.000000259 0.000001920 0.000000093 18 6 -0.000000095 -0.000001184 -0.000001494 19 6 -0.000000074 -0.000000651 -0.000000577 20 6 -0.000000320 0.000002250 0.000000146 21 6 -0.000000027 -0.000002458 0.000003177 22 6 0.000000437 -0.000002886 -0.000001343 23 6 0.000000311 0.000001010 -0.000000098 24 6 -0.000000048 -0.000000141 -0.000001094 25 6 -0.000000897 0.000000178 0.000004613 26 6 0.000000388 -0.000001229 -0.000001090 27 6 -0.000000173 0.000001338 -0.000000558 28 6 0.000000296 -0.000000210 -0.000001197 29 6 0.000000066 0.000002122 -0.000000120 30 6 0.000000114 0.000001283 -0.000000415 31 6 -0.000000822 0.000001861 0.000000140 32 1 0.000000346 -0.000001406 -0.000002239 33 1 0.000000003 -0.000001389 0.000001608 34 1 0.000000209 -0.000002583 0.000000745 35 1 0.000000016 0.000002006 -0.000002462 36 1 0.000000091 0.000001532 -0.000002841 37 1 0.000000204 0.000000723 -0.000004049 38 1 -0.000000238 0.000001634 0.000001726 39 1 -0.000000247 0.000002849 0.000000450 40 1 0.000000238 -0.000001616 -0.000000645 41 1 -0.000000309 0.000003440 0.000000316 42 1 0.000000070 -0.000003112 0.000002940 43 1 0.000000442 -0.000003634 -0.000001637 44 1 -0.000000431 0.000001019 0.000005822 45 1 0.000000325 -0.000002374 -0.000001820 46 1 -0.000000142 0.000001941 -0.000000311 47 1 0.000000104 -0.000000990 -0.000001193 48 1 -0.000000393 0.000003350 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000106 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.68D-11 DEPred=-6.68D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.31917266D-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: 0.59753 0.40247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89467 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.509623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560124 2.612003 2 9 0 -3.552218 -0.911052 1.745652 3 9 0 -6.943064 -0.983049 -1.477834 4 8 0 -0.785008 0.298157 -1.230214 5 7 0 -2.193003 2.003642 0.779041 6 7 0 1.566536 -1.041448 0.239806 7 7 0 -1.985891 2.739956 -0.332006 8 7 0 -3.815972 3.469099 0.763801 9 7 0 8.688789 0.796535 -1.724879 10 6 0 -1.505403 -0.183533 -0.122283 11 6 0 -0.868992 -1.543419 0.285284 12 6 0 -1.379026 0.831675 1.039072 13 6 0 -2.976899 -0.398779 -0.489389 14 6 0 -0.780936 -2.493017 -0.912064 15 6 0 0.495682 -1.356652 0.897389 16 6 0 -3.934029 -0.757222 0.457699 17 6 0 -3.423573 -0.245637 -1.802507 18 6 0 2.664850 -0.936494 1.069393 19 6 0 -5.270647 -0.959338 0.161943 20 6 0 -4.756589 -0.439902 -2.153073 21 6 0 -3.293503 2.441118 1.410284 22 6 0 2.410089 -1.179595 2.391555 23 6 0 -5.655590 -0.793381 -1.159940 24 6 0 3.969127 -0.574430 0.483272 25 6 0 -2.982734 3.607693 -0.296060 26 6 0 5.153929 -0.668009 1.225171 27 6 0 4.027209 -0.127124 -0.842726 28 6 0 6.370077 -0.314278 0.662837 29 6 0 5.239226 0.227586 -1.415861 30 6 0 6.414224 0.135979 -0.662053 31 6 0 7.674207 0.501918 -1.251106 32 1 0 -1.523717 -1.975472 1.049585 33 1 0 -0.333135 1.138599 1.117564 34 1 0 -1.706405 0.406847 1.987951 35 1 0 -0.117199 -2.072640 -1.668210 36 1 0 -1.769022 -2.648647 -1.351134 37 1 0 -0.384570 -3.459299 -0.593083 38 1 0 -1.019294 1.235632 -1.346937 39 1 0 -2.698126 0.024374 -2.560899 40 1 0 -5.980150 -1.232985 0.932544 41 1 0 -5.100857 -0.322000 -3.173300 42 1 0 -3.660569 1.989012 2.321220 43 1 0 3.088549 -1.148508 3.231063 44 1 0 -3.105078 4.364421 -1.057433 45 1 0 5.132278 -1.031686 2.246796 46 1 0 3.108918 -0.060024 -1.414155 47 1 0 7.285549 -0.389770 1.238645 48 1 0 5.282105 0.576088 -2.441648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733005 4.679089 0.000000 4 O 4.536139 4.239743 6.294796 0.000000 5 N 4.972927 3.358161 6.047883 2.988015 0.000000 6 N 2.561387 5.337248 8.681416 3.079815 4.868006 7 N 5.886505 4.483292 6.304542 2.865533 1.348880 8 N 7.040619 4.496590 5.884323 4.818476 2.186739 9 N 9.346854 12.837551 15.734763 9.499784 11.231212 10 C 3.803252 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568439 2.873868 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954436 4.152840 6.369609 2.809251 5.007367 15 C 1.745486 4.159761 7.817685 2.984167 4.305184 16 C 5.219141 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253792 9.939946 4.325977 5.685722 19 C 6.529122 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815130 3.378824 5.778014 4.225761 1.341996 22 C 1.715946 6.003200 10.123846 5.050703 5.824230 23 C 7.474333 3.588939 1.339634 4.991889 4.855151 24 C 3.982024 7.633974 11.094540 5.128279 6.686238 25 C 7.007662 4.991188 6.177032 4.081136 2.086264 26 C 4.701166 8.725077 12.399303 6.498720 7.830336 27 C 4.971842 8.047482 11.021926 4.846488 6.772100 28 C 6.076209 9.999029 13.500721 7.426572 8.872012 29 C 6.289651 9.411757 12.242454 6.027507 7.950472 30 C 6.757454 10.306469 13.428882 7.223438 8.924645 31 C 8.191468 11.705113 14.694255 8.461694 10.185210 32 H 2.791069 2.394226 6.061524 3.303417 4.044069 33 H 3.269983 3.867565 7.411386 2.534283 2.078944 34 H 3.209281 2.280919 6.431646 3.349234 2.061067 35 H 4.397437 4.980271 6.914903 2.501698 5.187878 36 H 4.821217 3.973551 5.437001 3.109109 5.134316 37 H 3.894867 4.690121 7.066006 3.832070 5.915816 38 H 5.159943 4.537407 6.326984 0.973331 2.547002 39 H 6.416319 4.488973 4.495267 2.346423 3.915080 40 H 6.945653 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430030 42 H 5.669820 2.958612 5.834444 4.872425 2.128915 43 H 2.452484 6.809011 11.083066 6.082786 6.621424 44 H 7.964787 5.990646 6.595628 4.684771 3.126946 45 H 4.427668 8.699780 12.636816 6.990877 8.063949 46 H 4.900805 7.421547 10.094472 3.914689 6.097474 47 H 6.778661 10.862136 14.497747 8.467727 9.786859 48 H 7.115447 9.888899 12.361820 6.193115 8.263654 6 7 8 9 10 6 N 0.000000 7 N 5.219744 0.000000 8 N 7.042088 2.254249 0.000000 9 N 7.613453 10.939185 13.027094 0.000000 10 C 3.209974 2.970125 4.411983 10.365828 0.000000 11 C 2.487135 4.469431 5.834296 10.043273 1.555770 12 C 3.581026 2.426866 3.601457 10.440381 1.547696 13 C 4.646240 3.295228 4.151507 11.791671 1.531796 14 C 2.990733 5.401148 6.896869 10.057709 2.546041 15 C 1.295568 4.944878 6.472718 8.867892 2.533827 16 C 5.512212 4.080334 4.239036 12.904005 2.561977 17 C 5.450279 3.625338 4.532018 12.157362 2.550762 18 C 1.380407 6.091764 7.842429 6.862885 4.402050 19 C 6.838119 4.971759 4.699933 14.195388 3.854831 20 C 6.787462 4.593969 4.967213 13.508898 3.841881 21 C 6.092476 2.198801 1.321991 12.494367 3.526309 22 C 2.315316 6.488860 7.938752 7.763517 4.758424 23 C 7.360701 5.161069 5.025307 14.443275 4.321192 24 C 2.459639 6.863824 8.777050 5.388013 5.521773 25 C 6.526677 1.322102 1.355286 12.090019 4.072604 26 C 3.738956 8.063254 9.888764 4.831451 6.811538 27 C 2.839503 6.681195 8.776631 4.833391 5.579607 28 C 4.876653 8.952110 10.866451 3.508777 7.915598 29 C 4.223783 7.725870 9.861793 3.509797 6.879854 30 C 5.069494 8.800657 10.853556 2.596070 7.944428 31 C 6.473673 9.958466 12.036953 1.157859 9.274121 32 H 3.328333 4.935348 5.914344 10.939696 2.141181 33 H 3.021889 2.719779 4.205536 9.465284 2.158579 34 H 3.983178 3.302077 3.914870 11.045226 2.200462 35 H 2.745696 5.332780 7.092706 9.261792 2.808154 36 H 4.029904 5.488415 6.788945 11.017022 2.767013 37 H 3.216600 6.408054 7.849736 10.085580 3.494075 38 H 3.793332 2.056061 4.155117 9.725355 1.936520 39 H 5.212222 3.584638 4.916233 11.443644 2.722620 40 H 7.580833 5.773859 5.178970 15.045219 4.715652 41 H 7.524695 5.210714 5.614635 13.910549 4.717539 42 H 6.390508 3.226154 2.154151 13.049887 3.916043 43 H 3.357917 7.318850 8.664993 7.727046 5.768926 44 H 7.261558 2.101835 2.150317 12.339797 4.910942 45 H 4.091775 8.458359 10.125588 5.636077 7.098641 46 H 2.465304 5.913376 8.071698 5.653778 4.793344 47 H 5.842044 9.910688 11.762658 3.486958 8.898061 48 H 4.859225 7.871256 10.070721 3.488245 7.212956 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063779 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851134 4.491657 17 C 3.545277 3.662696 1.395439 3.581499 4.887162 18 C 3.670317 4.413646 5.877778 4.268768 2.216169 19 C 4.441951 4.372847 2.449436 4.864481 5.826602 20 C 4.719825 4.818156 2.436562 4.643404 6.142646 21 C 4.797959 2.528503 3.431328 6.004331 5.389252 22 C 3.914220 4.497978 6.158665 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168409 6.510608 24 C 4.938171 5.557768 7.015996 5.309523 3.584436 25 C 5.598198 3.472857 4.011138 6.515063 6.178059 26 C 6.158353 6.705460 8.313998 6.566662 4.720268 27 C 5.220257 5.804123 7.018275 5.359153 4.124491 28 C 7.352378 7.842408 9.418107 7.639647 5.970769 29 C 6.583365 7.084694 8.291888 6.625545 5.510186 30 C 7.534127 8.007033 9.407921 7.664493 6.299917 31 C 8.917968 9.344233 10.716227 8.976304 7.720203 32 H 1.095212 2.810893 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454753 4.184322 2.638501 34 H 2.721005 1.089966 2.898344 4.204259 3.024638 35 H 2.159029 4.166129 3.517004 1.090422 2.733232 36 H 2.170126 4.240026 2.695084 1.092390 3.442962 37 H 2.162588 4.697374 4.012194 1.092042 2.723504 38 H 3.226431 2.446555 2.690521 3.761483 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905853 40 H 5.161322 5.044255 3.425975 5.658806 6.477108 41 H 5.600210 5.738211 3.423518 5.337436 6.997304 42 H 4.941255 2.861602 3.750796 6.231773 5.522244 43 H 4.949314 5.355855 7.154965 5.826331 3.494613 44 H 6.457982 4.455882 4.798664 7.242046 7.036865 45 H 6.334402 6.879520 8.581727 6.861486 4.839889 46 H 4.572999 5.191829 6.164991 4.615465 3.722026 47 H 8.290739 8.752521 10.406922 8.609145 6.866849 48 H 7.054393 7.520067 8.542413 6.965594 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629594 6.767125 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391966 8.106087 2.427626 0.000000 21 C 3.398098 4.190179 6.857582 4.126809 4.810240 22 C 6.645753 7.245277 1.368252 8.000837 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905311 7.744992 1.475048 9.253369 9.116279 25 C 4.530519 4.160755 7.376266 5.128556 4.793546 26 C 9.120743 9.105974 2.508359 10.482705 10.472962 27 C 8.091319 7.513280 2.483405 9.388934 8.886504 28 C 10.315663 10.099417 3.779041 11.669339 11.478146 29 C 9.414281 8.684327 3.762843 10.693722 10.045166 30 C 10.446914 9.911030 4.266839 11.764987 11.284585 31 C 11.800703 11.136588 5.705033 13.103481 12.499010 32 H 2.764791 3.838778 4.315548 3.982452 4.802756 33 H 4.122620 4.471435 3.646401 5.449181 5.723257 34 H 2.942624 4.212122 4.664352 4.231381 5.212359 35 H 4.562676 3.779958 4.065107 5.580944 4.942153 36 H 3.396560 2.952242 5.333820 4.171876 3.800950 37 H 4.583014 4.585397 4.292707 5.540182 5.537588 38 H 3.965332 2.860464 4.912199 5.016833 4.174283 39 H 3.354143 1.083668 6.547045 3.872909 2.149220 40 H 2.153703 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870414 3.399835 1.083183 42 H 3.330059 4.696270 7.080718 3.993444 5.207704 43 H 7.560507 8.280081 2.212982 8.906820 9.541344 44 H 5.404998 4.680728 8.118814 5.875285 5.197060 45 H 9.245222 9.498280 2.735607 10.610028 10.839684 46 H 7.320726 6.546656 2.670843 8.573795 7.909267 47 H 11.252726 11.133493 4.656008 12.615140 12.510770 48 H 9.753002 8.767699 4.633069 10.977103 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758938 8.821420 0.000000 24 C 7.918249 2.537394 9.766435 0.000000 25 C 2.090236 7.695709 5.221102 8.150207 0.000000 26 C 9.003335 3.025034 11.070238 1.401045 9.316708 27 C 8.078660 3.766078 9.710876 1.400617 7.961595 28 C 10.076491 4.406671 12.172458 2.421670 10.187071 29 C 9.257121 4.947787 10.945542 2.421382 8.959894 30 C 10.190594 5.204648 12.115775 2.791944 10.024449 31 C 11.451382 6.618716 13.392893 4.230155 11.141289 32 H 4.771637 4.231918 4.832361 5.696925 5.925473 33 H 3.247463 3.810821 6.103122 4.673998 3.887819 34 H 2.644019 4.430035 5.190937 5.953035 4.134143 35 H 6.319814 4.864813 5.706892 4.855056 6.508477 36 H 5.987919 5.799207 4.310913 6.371324 6.459727 37 H 6.876793 4.681370 5.933978 5.332512 7.535320 38 H 3.771935 5.618747 5.064296 5.613407 3.253631 39 H 4.686728 7.215968 3.373129 7.353761 4.248609 40 H 4.576608 8.516318 2.162656 9.981165 5.824615 41 H 5.648946 9.387087 2.140922 9.782579 5.311068 42 H 1.081176 6.848204 4.882652 8.256000 3.151150 43 H 7.545279 1.079838 9.791169 2.941996 8.480715 44 H 3.134362 8.546853 5.754871 8.764154 1.080414 45 H 9.151716 2.730045 11.315509 2.161486 9.687279 46 H 7.431296 4.028055 8.798808 2.145880 7.197951 47 H 10.952613 5.071798 13.167733 3.406368 11.125316 48 H 9.584193 5.889885 11.097359 3.406282 9.061000 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148984 8.075960 7.527901 8.390401 33 H 5.777827 4.945442 6.873913 6.188651 7.049762 34 H 6.985795 6.416555 8.216174 7.736916 8.546374 35 H 6.174903 4.652158 7.114097 5.834896 6.967771 36 H 7.647714 6.341361 8.703465 7.575781 8.671476 37 H 6.463150 5.534393 7.556041 6.774745 7.691189 38 H 6.953292 5.251527 7.813081 6.339558 7.545562 39 H 8.744626 6.942997 9.630134 8.022093 9.308759 40 H 11.152244 10.223588 12.387287 11.555202 12.571289 41 H 11.163642 9.422906 12.095386 10.502760 11.794626 42 H 9.271270 8.578491 10.424454 9.811970 10.669353 43 H 2.918951 4.303495 4.249724 5.302165 5.278861 44 H 9.937144 8.431464 10.706452 9.320369 10.423683 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374574 3.334598 0.000000 34 H 9.924535 2.566972 1.782948 0.000000 35 H 8.216345 3.061723 4.256668 4.694778 0.000000 36 H 9.955433 2.505352 4.743361 4.526527 1.777876 37 H 9.003783 2.489529 4.906080 4.832810 1.774882 38 H 8.724934 4.038434 2.560078 3.504352 3.444076 39 H 10.465605 4.291179 4.512845 4.671384 3.443188 40 H 13.936272 4.519379 6.127595 4.697640 6.468627 41 H 12.945112 5.776043 6.578452 6.220292 5.492440 42 H 11.977065 4.679778 3.639204 2.536350 6.705821 43 H 6.621329 5.168724 4.626625 5.191921 5.927370 44 H 11.452048 6.865455 4.777050 5.185850 7.122936 45 H 4.587882 6.828346 5.987992 6.993137 6.630827 46 H 4.602632 5.585719 4.437795 5.914357 3.810905 47 H 2.673018 8.952841 7.771417 9.058217 8.129116 48 H 2.673021 8.063397 6.671980 8.275823 6.063534 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797243 0.000000 39 H 3.077630 4.621776 2.399859 0.000000 40 H 4.995286 6.212449 5.991677 4.955479 0.000000 41 H 4.453617 6.224430 4.735079 2.503623 4.296627 42 H 6.210637 6.993526 4.582498 5.349877 4.205965 43 H 6.844191 5.659187 6.596711 8.270918 9.355834 44 H 7.145238 8.296226 3.771422 4.611077 6.599773 45 H 7.949063 6.662869 7.476463 9.249023 11.191686 46 H 5.522612 4.943044 4.327283 5.919789 9.460126 47 H 9.684768 8.462149 8.848593 10.690267 13.295995 48 H 7.829848 7.198107 6.429698 8.000168 11.895221 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429064 7.498162 0.000000 44 H 5.515665 4.167306 9.335127 0.000000 45 H 11.601645 9.297543 2.271400 10.387008 0.000000 46 H 8.400216 7.998595 4.771086 7.636537 4.294261 47 H 13.148875 11.253802 4.707465 11.655017 2.462722 48 H 10.447381 10.229989 6.321833 9.306575 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4459409002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. 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 2998 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000453 -0.000003143 -0.000001845 2 9 0.000000277 -0.000002411 -0.000000564 3 9 -0.000000045 0.000001238 -0.000000294 4 8 -0.000000199 0.000001403 0.000000557 5 7 0.000000082 -0.000001316 0.000002831 6 7 0.000000088 -0.000000209 -0.000001399 7 7 -0.000000161 0.000000370 0.000003403 8 7 -0.000000026 -0.000001421 0.000004654 9 7 -0.000000297 0.000002738 0.000000116 10 6 0.000000082 -0.000000022 0.000000059 11 6 0.000000162 -0.000000418 -0.000001655 12 6 0.000000032 -0.000001505 0.000001223 13 6 0.000000003 0.000000385 0.000000064 14 6 0.000000078 0.000001025 -0.000002825 15 6 0.000000189 -0.000001058 -0.000001590 16 6 0.000000043 -0.000000896 -0.000000246 17 6 -0.000000299 0.000001928 0.000000033 18 6 0.000000226 -0.000001168 -0.000001190 19 6 0.000000030 -0.000000620 -0.000000560 20 6 -0.000000234 0.000002218 0.000000141 21 6 -0.000000341 -0.000001678 0.000003492 22 6 0.000000337 -0.000002723 -0.000001567 23 6 -0.000000067 0.000000961 -0.000000176 24 6 0.000000121 -0.000000285 -0.000000984 25 6 -0.000000431 0.000000115 0.000005011 26 6 0.000000187 -0.000001127 -0.000001274 27 6 -0.000000128 0.000001325 -0.000000479 28 6 0.000000042 -0.000000334 -0.000000902 29 6 -0.000000208 0.000002080 -0.000000245 30 6 -0.000000093 0.000001272 -0.000000403 31 6 -0.000000063 0.000002092 -0.000000183 32 1 0.000000242 -0.000001443 -0.000002101 33 1 0.000000044 -0.000001351 0.000001522 34 1 0.000000153 -0.000002600 0.000000851 35 1 -0.000000019 0.000002001 -0.000002391 36 1 0.000000038 0.000001486 -0.000002890 37 1 0.000000198 0.000000683 -0.000004041 38 1 -0.000000219 0.000001597 0.000001758 39 1 -0.000000266 0.000002872 0.000000446 40 1 0.000000223 -0.000001614 -0.000000694 41 1 -0.000000322 0.000003439 0.000000313 42 1 0.000000111 -0.000003156 0.000002964 43 1 0.000000426 -0.000003674 -0.000001672 44 1 -0.000000443 0.000000988 0.000005774 45 1 0.000000319 -0.000002337 -0.000001727 46 1 -0.000000181 0.000001901 -0.000000340 47 1 0.000000175 -0.000000938 -0.000001167 48 1 -0.000000319 0.000003330 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005774 RMS 0.000001582 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 0.000000045 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= -2.86D-11 DEPred=-2.51D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.99854239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 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D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12600 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95436 -0.00000 0.00000 -0.00003 -0.00003 -2.95440 D90 0.18741 -0.00000 0.00000 -0.00003 -0.00003 0.18738 D91 0.19610 -0.00000 0.00000 -0.00003 -0.00003 0.19607 D92 -2.94531 -0.00000 0.00000 -0.00003 -0.00003 -2.94534 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D102 0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D105 3.13464 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00438 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-8.112153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560134 2.611999 2 9 0 -3.552216 -0.911059 1.745650 3 9 0 -6.943065 -0.983042 -1.477833 4 8 0 -0.785008 0.298162 -1.230213 5 7 0 -2.193001 2.003640 0.779047 6 7 0 1.566536 -1.041449 0.239804 7 7 0 -1.985887 2.739958 -0.331996 8 7 0 -3.815973 3.469094 0.763807 9 7 0 8.688788 0.796534 -1.724881 10 6 0 -1.505402 -0.183532 -0.122284 11 6 0 -0.868992 -1.543420 0.285278 12 6 0 -1.379025 0.831671 1.039075 13 6 0 -2.976899 -0.398776 -0.489389 14 6 0 -0.780936 -2.493014 -0.912074 15 6 0 0.495682 -1.356655 0.897385 16 6 0 -3.934028 -0.757223 0.457698 17 6 0 -3.423574 -0.245629 -1.802506 18 6 0 2.664849 -0.936496 1.069392 19 6 0 -5.270647 -0.959338 0.161943 20 6 0 -4.756591 -0.439892 -2.153071 21 6 0 -3.293504 2.441112 1.410289 22 6 0 2.410087 -1.179601 2.391553 23 6 0 -5.655591 -0.793375 -1.159939 24 6 0 3.969127 -0.574431 0.483272 25 6 0 -2.982730 3.607694 -0.296050 26 6 0 5.153924 -0.667976 1.225182 27 6 0 4.027213 -0.127159 -0.842737 28 6 0 6.370072 -0.314245 0.662848 29 6 0 5.239231 0.227551 -1.415873 30 6 0 6.414224 0.135977 -0.662054 31 6 0 7.674207 0.501917 -1.251107 32 1 0 -1.523717 -1.975476 1.049578 33 1 0 -0.333134 1.138595 1.117567 34 1 0 -1.706404 0.406840 1.987952 35 1 0 -0.117198 -2.072634 -1.668217 36 1 0 -1.769022 -2.648642 -1.351144 37 1 0 -0.384570 -3.459296 -0.593095 38 1 0 -1.019292 1.235638 -1.346931 39 1 0 -2.698128 0.024385 -2.560898 40 1 0 -5.980148 -1.232988 0.932544 41 1 0 -5.100860 -0.321986 -3.173298 42 1 0 -3.660572 1.989002 2.321222 43 1 0 3.088547 -1.148518 3.231062 44 1 0 -3.105074 4.364423 -1.057421 45 1 0 5.132271 -1.031624 2.246818 46 1 0 3.108925 -0.060084 -1.414174 47 1 0 7.285541 -0.389710 1.238665 48 1 0 5.282112 0.576027 -2.441668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536140 4.239743 6.294796 0.000000 5 N 4.972927 3.358162 6.047882 2.988014 0.000000 6 N 2.561387 5.337246 8.681416 3.079817 4.868005 7 N 5.886504 4.483294 6.304545 2.865531 1.348881 8 N 7.040620 4.496591 5.884316 4.818472 2.186738 9 N 9.346856 12.837548 15.734763 9.499784 11.231211 10 C 3.803252 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119656 6.349562 2.386460 3.818172 12 C 3.568439 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827548 14 C 3.954436 4.152839 6.369610 2.809251 5.007366 15 C 1.745487 4.159758 7.817685 2.984169 4.305183 16 C 5.219139 1.352135 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754135 3.638398 18 C 2.535675 6.253789 9.939947 4.325978 5.685720 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597843 21 C 5.815131 3.378824 5.778008 4.225758 1.341996 22 C 1.715946 6.003196 10.123845 5.050704 5.824227 23 C 7.474332 3.588939 1.339634 4.991890 4.855150 24 C 3.982024 7.633971 11.094540 5.128279 6.686236 25 C 7.007661 4.991190 6.177031 4.081132 2.086264 26 C 4.701166 8.725070 12.399302 6.498716 7.830318 27 C 4.971843 8.047484 11.021927 4.846495 6.772116 28 C 6.076209 9.999023 13.500720 7.426567 8.871997 29 C 6.289652 9.411758 12.242455 6.027513 7.950487 30 C 6.757455 10.306467 13.428882 7.223438 8.924644 31 C 8.191469 11.705111 14.694255 8.461694 10.185209 32 H 2.791069 2.394224 6.061522 3.303418 4.044068 33 H 3.269983 3.867565 7.411385 2.534283 2.078943 34 H 3.209280 2.280918 6.431644 3.349234 2.061067 35 H 4.397438 4.980271 6.914905 2.501698 5.187877 36 H 4.821218 3.973551 5.437003 3.109110 5.134316 37 H 3.894867 4.690120 7.066007 3.832071 5.915815 38 H 5.159942 4.537408 6.326987 0.973331 2.546999 39 H 6.416320 4.488973 4.495267 2.346424 3.915078 40 H 6.945649 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430028 42 H 5.669821 2.958611 5.834434 4.872422 2.128915 43 H 2.452484 6.809006 11.083064 6.082787 6.621422 44 H 7.964786 5.990648 6.595628 4.684767 3.126946 45 H 4.427668 8.699771 12.636816 6.990870 8.063919 46 H 4.900806 7.421553 10.094474 3.914703 6.097508 47 H 6.778661 10.862127 14.497745 8.467720 9.786834 48 H 7.115449 9.888904 12.361821 6.193124 8.263680 6 7 8 9 10 6 N 0.000000 7 N 5.219742 0.000000 8 N 7.042086 2.254249 0.000000 9 N 7.613452 10.939183 13.027095 0.000000 10 C 3.209974 2.970124 4.411980 10.365827 0.000000 11 C 2.487135 4.469430 5.834294 10.043271 1.555770 12 C 3.581026 2.426866 3.601456 10.440381 1.547696 13 C 4.646241 3.295229 4.151502 11.791670 1.531796 14 C 2.990733 5.401147 6.896866 10.057706 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512211 4.080337 4.239033 12.904004 2.561977 17 C 5.450281 3.625338 4.532010 12.157363 2.550762 18 C 1.380407 6.091761 7.842427 6.862885 4.402050 19 C 6.838119 4.971762 4.699929 14.195387 3.854831 20 C 6.787464 4.593970 4.967204 13.508898 3.841881 21 C 6.092475 2.198801 1.321991 12.494368 3.526307 22 C 2.315316 6.488856 7.938750 7.763519 4.758423 23 C 7.360702 5.161072 5.025300 14.443275 4.321192 24 C 2.459639 6.863820 8.777048 5.388014 5.521772 25 C 6.526676 1.322102 1.355286 12.090018 4.072602 26 C 3.738958 8.063233 9.888744 4.831452 6.811533 27 C 2.839499 6.681212 8.776650 4.833391 5.579612 28 C 4.876654 8.952091 10.866433 3.508778 7.915594 29 C 4.223780 7.725885 9.861811 3.509797 6.879857 30 C 5.069493 8.800654 10.853556 2.596070 7.944427 31 C 6.473673 9.958464 12.036953 1.157859 9.274120 32 H 3.328333 4.935348 5.914342 10.939695 2.141181 33 H 3.021888 2.719778 4.205537 9.465284 2.158579 34 H 3.983177 3.302077 3.914871 11.045226 2.200462 35 H 2.745696 5.332778 7.092702 9.261789 2.808154 36 H 4.029904 5.488415 6.788941 11.017019 2.767013 37 H 3.216600 6.408053 7.849733 10.085577 3.494075 38 H 3.793331 2.056058 4.155113 9.725352 1.936520 39 H 5.212226 3.584637 4.916224 11.443645 2.722621 40 H 7.580832 5.773862 5.178968 15.045218 4.715652 41 H 7.524697 5.210715 5.614625 13.910550 4.717539 42 H 6.390508 3.226154 2.154151 13.049890 3.916041 43 H 3.357917 7.318846 8.664992 7.727050 5.768925 44 H 7.261556 2.101834 2.150317 12.339794 4.910940 45 H 4.091780 8.458326 10.125554 5.636077 7.098634 46 H 2.465297 5.913413 8.071736 5.653778 4.793354 47 H 5.842046 9.910659 11.762630 3.486959 8.898054 48 H 4.859221 7.871285 10.070753 3.488245 7.212962 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168955 3.064412 1.393396 3.851134 4.491656 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413645 5.877778 4.268769 2.216170 19 C 4.441950 4.372847 2.449436 4.864481 5.826601 20 C 4.719825 4.818155 2.436562 4.643406 6.142647 21 C 4.797958 2.528503 3.431324 6.004329 5.389252 22 C 3.914220 4.497976 6.158664 4.777199 2.434920 23 C 5.055961 5.075968 2.789396 5.168411 6.510608 24 C 4.938171 5.557767 7.015996 5.309523 3.584436 25 C 5.598196 3.472857 4.011137 6.515061 6.178058 26 C 6.158356 6.705446 8.313995 6.566672 4.720271 27 C 5.220253 5.804135 7.018278 5.359139 4.124488 28 C 7.352380 7.842397 9.418104 7.639655 5.970770 29 C 6.583361 7.084705 8.291891 6.625533 5.510184 30 C 7.534126 8.007032 9.407921 7.664491 6.299916 31 C 8.917967 9.344232 10.716227 8.976301 7.720203 32 H 1.095213 2.810893 2.639344 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638501 34 H 2.721005 1.089966 2.898343 4.204259 3.024638 35 H 2.159029 4.166128 3.517005 1.090422 2.733233 36 H 2.170126 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226432 2.446553 2.690524 3.761484 3.748611 39 H 3.728870 3.918105 2.132587 3.568129 4.905855 40 H 5.161321 5.044254 3.425975 5.658807 6.477106 41 H 5.600210 5.738211 3.423518 5.337438 6.997305 42 H 4.941253 2.861603 3.750790 6.231771 5.522244 43 H 4.949314 5.355853 7.154964 5.826331 3.494613 44 H 6.457981 4.455881 4.798663 7.242043 7.036864 45 H 6.334409 6.879498 8.581723 6.861506 4.839894 46 H 4.572992 5.191855 6.164998 4.615438 3.722022 47 H 8.290742 8.752503 10.406917 8.609158 6.866851 48 H 7.054387 7.520085 8.542418 6.965574 6.147719 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767127 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398096 4.190173 6.857581 4.126806 4.810234 22 C 6.645751 7.245278 1.368252 8.000834 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744993 1.475048 9.253368 9.116280 25 C 4.530519 4.160751 7.376263 5.128557 4.793544 26 C 9.120739 9.105974 2.508359 10.482702 10.472962 27 C 8.091321 7.513284 2.483405 9.388935 8.886507 28 C 10.315658 10.099416 3.779041 11.669335 11.478146 29 C 9.414283 8.684329 3.762843 10.693724 10.045168 30 C 10.446912 9.911031 4.266839 11.764986 11.284586 31 C 11.800702 11.136589 5.705034 13.103480 12.499011 32 H 2.764789 3.838777 4.315549 3.982450 4.802755 33 H 4.122620 4.471435 3.646400 5.449180 5.723257 34 H 2.942623 4.212121 4.664350 4.231379 5.212357 35 H 4.562676 3.779961 4.065108 5.580945 4.942155 36 H 3.396561 2.952244 5.333821 4.171877 3.800952 37 H 4.583014 4.585399 4.292708 5.540183 5.537590 38 H 3.965334 2.860468 4.912197 5.016836 4.174287 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330053 4.696262 7.080718 3.993436 5.207695 43 H 7.560504 8.280081 2.212982 8.906817 9.541344 44 H 5.404999 4.680724 8.118811 5.875287 5.197058 45 H 9.245216 9.498279 2.735607 10.610024 10.839685 46 H 7.320731 6.546662 2.670843 8.573799 7.909271 47 H 11.252720 11.133491 4.656009 12.615135 12.510769 48 H 9.753006 8.767704 4.633070 10.977106 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758932 8.821419 0.000000 24 C 7.918249 2.537395 9.766435 0.000000 25 C 2.090236 7.695706 5.221101 8.150204 0.000000 26 C 9.003318 3.025033 11.070237 1.401045 9.316686 27 C 8.078678 3.766081 9.710878 1.400617 7.961614 28 C 10.076476 4.406671 12.172456 2.421670 10.187051 29 C 9.257138 4.947790 10.945543 2.421382 8.959911 30 C 10.190595 5.204649 12.115775 2.791944 10.024446 31 C 11.451383 6.618718 13.392893 4.230155 11.141288 32 H 4.771636 4.231918 4.832360 5.696926 5.925472 33 H 3.247464 3.810818 6.103121 4.673996 3.887818 34 H 2.644020 4.430033 5.190935 5.953033 4.134143 35 H 6.319812 4.864814 5.706894 4.855056 6.508474 36 H 5.987917 5.799208 4.310915 6.371325 6.459725 37 H 6.876792 4.681372 5.933979 5.332512 7.535318 38 H 3.771932 5.618744 5.064300 5.613405 3.253627 39 H 4.686722 7.215970 3.373129 7.353764 4.248603 40 H 4.576605 8.516315 2.162656 9.981163 5.824616 41 H 5.648939 9.387087 2.140922 9.782581 5.311064 42 H 1.081176 6.848204 4.882643 8.256001 3.151150 43 H 7.545279 1.079837 9.791167 2.941997 8.480713 44 H 3.134362 8.546849 5.754871 8.764150 1.080414 45 H 9.151685 2.730042 11.315507 2.161486 9.687244 46 H 7.431330 4.028058 8.798812 2.145880 7.197990 47 H 10.952588 5.071797 13.167730 3.406368 11.125285 48 H 9.584222 5.889889 11.097362 3.406283 9.061032 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806709 6.148981 8.075962 7.527897 8.390401 33 H 5.777810 4.945458 6.873899 6.188665 7.049762 34 H 6.985782 6.416566 8.216163 7.736925 8.546374 35 H 6.174913 4.652143 7.114104 5.834883 6.967769 36 H 7.647723 6.341348 8.703472 7.575769 8.671474 37 H 6.463166 5.534374 7.556052 6.774727 7.691186 38 H 6.953280 5.251537 7.813069 6.339566 7.545559 39 H 8.744627 6.943001 9.630134 8.022096 9.308761 40 H 11.152240 10.223589 12.387283 11.555202 12.571288 41 H 11.163644 9.422908 12.095386 10.502762 11.794628 42 H 9.271255 8.578509 10.424441 9.811986 10.669355 43 H 2.918949 4.303500 4.249723 5.302171 5.278865 44 H 9.937121 8.431483 10.706431 9.320387 10.423680 45 H 1.084642 3.403610 2.134419 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374574 3.334598 0.000000 34 H 9.924535 2.566972 1.782948 0.000000 35 H 8.216342 3.061723 4.256667 4.694778 0.000000 36 H 9.955430 2.505353 4.743361 4.526527 1.777876 37 H 9.003780 2.489529 4.906079 4.832811 1.774882 38 H 8.724932 4.038434 2.560074 3.504351 3.444076 39 H 10.465606 4.291179 4.512844 4.671383 3.443191 40 H 13.936271 4.519376 6.127594 4.697639 6.468628 41 H 12.945114 5.776042 6.578452 6.220290 5.492443 42 H 11.977068 4.679776 3.639206 2.536351 6.705819 43 H 6.621333 5.168724 4.626624 5.191919 5.927371 44 H 11.452046 6.865454 4.777049 5.185850 7.122933 45 H 4.587882 6.828354 5.987963 6.993115 6.630846 46 H 4.602633 5.585712 4.437828 5.914379 3.810875 47 H 2.673018 8.952845 7.771395 9.058200 8.129129 48 H 2.673021 8.063391 6.672004 8.275840 6.063512 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955976 4.797244 0.000000 39 H 3.077632 4.621779 2.399863 0.000000 40 H 4.995287 6.212449 5.991679 4.955479 0.000000 41 H 4.453619 6.224433 4.735083 2.503623 4.296627 42 H 6.210634 6.993525 4.582495 5.349870 4.205958 43 H 6.844191 5.659188 6.596708 8.270920 9.355830 44 H 7.145236 8.296224 3.771419 4.611071 6.599775 45 H 7.949082 6.662899 7.476445 9.249023 11.191681 46 H 5.522587 4.943007 4.327308 5.919796 9.460130 47 H 9.684781 8.462169 8.848576 10.690266 13.295989 48 H 7.829829 7.198078 6.429714 8.000173 11.895224 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429064 7.498163 0.000000 44 H 5.515662 4.167306 9.335125 0.000000 45 H 11.601647 9.297515 2.271389 10.386971 0.000000 46 H 8.400220 7.998627 4.771093 7.636578 4.294261 47 H 13.148876 11.253780 4.707462 11.654984 2.462722 48 H 10.447384 10.230016 6.321840 9.306609 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461149942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000268 -0.000003025 -0.000001817 2 9 0.000000181 -0.000002411 -0.000000605 3 9 -0.000000237 0.000001218 -0.000000333 4 8 -0.000000160 0.000001303 0.000000519 5 7 -0.000000052 -0.000001027 0.000002976 6 7 0.000000152 -0.000000191 -0.000001355 7 7 -0.000000372 0.000000142 0.000003898 8 7 -0.000000176 -0.000000872 0.000004803 9 7 -0.000000138 0.000002771 0.000000058 10 6 0.000000015 -0.000000140 0.000000282 11 6 0.000000117 -0.000000483 -0.000001586 12 6 0.000000058 -0.000001299 0.000001355 13 6 -0.000000110 0.000000322 -0.000000252 14 6 0.000000076 0.000001071 -0.000002803 15 6 0.000000275 -0.000001130 -0.000001616 16 6 0.000000187 -0.000000860 -0.000000352 17 6 -0.000000154 0.000001906 0.000000309 18 6 0.000000057 -0.000001093 -0.000001531 19 6 0.000000014 -0.000000636 -0.000000466 20 6 -0.000000221 0.000002249 0.000000124 21 6 0.000000219 -0.000002432 0.000003238 22 6 0.000000389 -0.000002810 -0.000001518 23 6 0.000000143 0.000000975 -0.000000166 24 6 -0.000000043 -0.000000224 -0.000001123 25 6 -0.000000491 0.000000176 0.000004581 26 6 0.000000263 -0.000001170 -0.000001174 27 6 -0.000000104 0.000001327 -0.000000493 28 6 0.000000260 -0.000000265 -0.000001160 29 6 -0.000000098 0.000002117 -0.000000125 30 6 -0.000000024 0.000001256 -0.000000408 31 6 -0.000000523 0.000002003 0.000000009 32 1 0.000000346 -0.000001397 -0.000002200 33 1 -0.000000025 -0.000001425 0.000001566 34 1 0.000000229 -0.000002544 0.000000736 35 1 -0.000000026 0.000001977 -0.000002413 36 1 0.000000075 0.000001504 -0.000002877 37 1 0.000000197 0.000000673 -0.000004048 38 1 -0.000000241 0.000001558 0.000001697 39 1 -0.000000300 0.000002858 0.000000468 40 1 0.000000198 -0.000001618 -0.000000674 41 1 -0.000000333 0.000003434 0.000000294 42 1 0.000000106 -0.000003073 0.000002923 43 1 0.000000488 -0.000003685 -0.000001577 44 1 -0.000000463 0.000001059 0.000005766 45 1 0.000000323 -0.000002401 -0.000001732 46 1 -0.000000120 0.000001952 -0.000000280 47 1 0.000000133 -0.000000996 -0.000001177 48 1 -0.000000356 0.000003354 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005766 RMS 0.000001585 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 0.000000065 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= 1.00D-11 DEPred=-8.11D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.75340844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095621D-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 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12611 D5 -2.89203 -0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.491249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560114 2.612006 2 9 0 -3.552219 -0.911051 1.745655 3 9 0 -6.943066 -0.983049 -1.477829 4 8 0 -0.785009 0.298149 -1.230216 5 7 0 -2.193001 2.003643 0.779034 6 7 0 1.566536 -1.041451 0.239806 7 7 0 -1.985889 2.739953 -0.332015 8 7 0 -3.815967 3.469104 0.763791 9 7 0 8.688788 0.796542 -1.724875 10 6 0 -1.505403 -0.183537 -0.122283 11 6 0 -0.868992 -1.543422 0.285287 12 6 0 -1.379026 0.831674 1.039069 13 6 0 -2.976900 -0.398783 -0.489387 14 6 0 -0.780935 -2.493022 -0.912061 15 6 0 0.495682 -1.356652 0.897391 16 6 0 -3.934030 -0.757223 0.457701 17 6 0 -3.423574 -0.245643 -1.802506 18 6 0 2.664849 -0.936492 1.069393 19 6 0 -5.270648 -0.959338 0.161947 20 6 0 -4.756591 -0.439906 -2.153070 21 6 0 -3.293500 2.441122 1.410276 22 6 0 2.410088 -1.179587 2.391556 23 6 0 -5.655591 -0.793382 -1.159936 24 6 0 3.969126 -0.574430 0.483272 25 6 0 -2.982730 3.607693 -0.296071 26 6 0 5.153932 -0.668035 1.225163 27 6 0 4.027205 -0.127097 -0.842717 28 6 0 6.370080 -0.314302 0.662830 29 6 0 5.239223 0.227615 -1.415851 30 6 0 6.414224 0.135982 -0.662050 31 6 0 7.674206 0.501923 -1.251103 32 1 0 -1.523716 -1.975474 1.049588 33 1 0 -0.333135 1.138598 1.117561 34 1 0 -1.706406 0.406850 1.987948 35 1 0 -0.117198 -2.072646 -1.668206 36 1 0 -1.769021 -2.648652 -1.351130 37 1 0 -0.384569 -3.459302 -0.593077 38 1 0 -1.019294 1.235624 -1.346942 39 1 0 -2.698128 0.024366 -2.560898 40 1 0 -5.980151 -1.232982 0.932549 41 1 0 -5.100860 -0.322005 -3.173297 42 1 0 -3.660566 1.989019 2.321214 43 1 0 3.088549 -1.148493 3.231065 44 1 0 -3.105072 4.364419 -1.057446 45 1 0 5.132283 -1.031736 2.246780 46 1 0 3.108912 -0.059977 -1.414140 47 1 0 7.285554 -0.389815 1.238631 48 1 0 5.282098 0.576138 -2.441630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437729 0.000000 3 F 8.733005 4.679089 0.000000 4 O 4.536136 4.239744 6.294796 0.000000 5 N 4.972923 3.358165 6.047882 2.988015 0.000000 6 N 2.561388 5.337250 8.681417 3.079814 4.868006 7 N 5.886500 4.483295 6.304541 2.865534 1.348880 8 N 7.040615 4.496597 5.884325 4.818478 2.186739 9 N 9.346853 12.837551 15.734765 9.499784 11.231206 10 C 3.803248 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349564 2.386459 3.818174 12 C 3.568434 2.873869 6.370757 2.405652 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827550 14 C 3.954438 4.152842 6.369613 2.809248 5.007367 15 C 1.745486 4.159762 7.817686 2.984166 4.305184 16 C 5.219139 1.352134 3.584909 3.725481 3.279758 17 C 6.216639 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253792 9.939947 4.325975 5.685720 19 C 6.529121 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143652 4.597843 21 C 5.815126 3.378829 5.778013 4.225761 1.341996 22 C 1.715946 6.003200 10.123846 5.050701 5.824227 23 C 7.474332 3.588939 1.339634 4.991889 4.855150 24 C 3.982023 7.633974 11.094541 5.128278 6.686236 25 C 7.007657 4.991193 6.177032 4.081137 2.086264 26 C 4.701166 8.725080 12.399304 6.498724 7.830346 27 C 4.971841 8.047480 11.021927 4.846483 6.772082 28 C 6.076209 9.999032 13.500723 7.426575 8.872020 29 C 6.289650 9.411755 12.242455 6.027504 7.950456 30 C 6.757453 10.306469 13.428884 7.223438 8.924640 31 C 8.191466 11.705113 14.694257 8.461694 10.185205 32 H 2.791069 2.394229 6.061526 3.303417 4.044072 33 H 3.269976 3.867566 7.411385 2.534285 2.078944 34 H 3.209278 2.280920 6.431644 3.349234 2.061067 35 H 4.397438 4.980273 6.914907 2.501695 5.187878 36 H 4.821219 3.973553 5.437005 3.109105 5.134316 37 H 3.894872 4.690123 7.066010 3.832067 5.915817 38 H 5.159939 4.537409 6.326983 0.973331 2.547001 39 H 6.416317 4.488973 4.495267 2.346422 3.915078 40 H 6.945652 2.580626 2.607604 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773545 5.430027 42 H 5.669816 2.958617 5.834443 4.872425 2.128915 43 H 2.452485 6.809010 11.083066 6.082783 6.621418 44 H 7.964782 5.990651 6.595630 4.684772 3.126947 45 H 4.427668 8.699785 12.636817 6.990882 8.063969 46 H 4.900804 7.421543 10.094473 3.914677 6.097444 47 H 6.778661 10.862140 14.497749 8.467732 9.786873 48 H 7.115446 9.888896 12.361821 6.193108 8.263629 6 7 8 9 10 6 N 0.000000 7 N 5.219743 0.000000 8 N 7.042088 2.254249 0.000000 9 N 7.613453 10.939179 13.027085 0.000000 10 C 3.209974 2.970126 4.411986 10.365828 0.000000 11 C 2.487135 4.469432 5.834299 10.043274 1.555769 12 C 3.581027 2.426867 3.601457 10.440378 1.547696 13 C 4.646241 3.295229 4.151511 11.791671 1.531797 14 C 2.990731 5.401147 6.896872 10.057711 2.546041 15 C 1.295568 4.944877 6.472719 8.867892 2.533826 16 C 5.512213 4.080336 4.239041 12.904006 2.561977 17 C 5.450280 3.625336 4.532019 12.157364 2.550762 18 C 1.380407 6.091762 7.842427 6.862884 4.402049 19 C 6.838120 4.971760 4.699937 14.195389 3.854832 20 C 6.787463 4.593967 4.967214 13.508900 3.841881 21 C 6.092476 2.198801 1.321991 12.494360 3.526310 22 C 2.315317 6.488856 7.938748 7.763515 4.758421 23 C 7.360702 5.161068 5.025309 14.443276 4.321192 24 C 2.459640 6.863821 8.777046 5.388013 5.521772 25 C 6.526678 1.322102 1.355286 12.090011 4.072606 26 C 3.738954 8.063264 9.888775 4.831451 6.811541 27 C 2.839506 6.681175 8.776610 4.833391 5.579603 28 C 4.876652 8.952118 10.866459 3.508777 7.915601 29 C 4.223785 7.725852 9.861773 3.509797 6.879850 30 C 5.069494 8.800653 10.853549 2.596070 7.944428 31 C 6.473673 9.958461 12.036945 1.157859 9.274120 32 H 3.328333 4.935351 5.914350 10.939696 2.141181 33 H 3.021889 2.719781 4.205536 9.465280 2.158579 34 H 3.983180 3.302077 3.914871 11.045224 2.200462 35 H 2.745693 5.332778 7.092707 9.261794 2.808154 36 H 4.029902 5.488414 6.788948 11.017024 2.767011 37 H 3.216599 6.408053 7.849739 10.085583 3.494074 38 H 3.793331 2.056062 4.155118 9.725353 1.936520 39 H 5.212222 3.584636 4.916233 11.443646 2.722620 40 H 7.580835 5.773860 5.178975 15.045220 4.715652 41 H 7.524695 5.210711 5.614634 13.910552 4.717539 42 H 6.390509 3.226154 2.154151 13.049881 3.916044 43 H 3.357917 7.318843 8.664986 7.727042 5.768923 44 H 7.261557 2.101835 2.150317 12.339787 4.910944 45 H 4.091771 8.458380 10.125611 5.636078 7.098646 46 H 2.465310 5.913341 8.071663 5.653777 4.793335 47 H 5.842042 9.910704 11.762675 3.486958 8.898065 48 H 4.859229 7.871227 10.070689 3.488244 7.212951 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393396 3.851136 4.491658 17 C 3.545278 3.662695 1.395439 3.581501 4.887162 18 C 3.670316 4.413645 5.877777 4.268767 2.216169 19 C 4.441953 4.372847 2.449437 4.864484 5.826603 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797961 2.528503 3.431329 6.004332 5.389252 22 C 3.914220 4.497975 6.158664 4.777199 2.434920 23 C 5.055963 5.075967 2.789396 5.168413 6.510609 24 C 4.938171 5.557767 7.015996 5.309523 3.584436 25 C 5.598200 3.472858 4.011141 6.515064 6.178060 26 C 6.158350 6.705467 8.314000 6.566654 4.720267 27 C 5.220260 5.804110 7.018273 5.359163 4.124492 28 C 7.352377 7.842415 9.418109 7.639641 5.970768 29 C 6.583368 7.084683 8.291887 6.625554 5.510188 30 C 7.534128 8.007031 9.407922 7.664495 6.299917 31 C 8.917968 9.344230 10.716228 8.976305 7.720203 32 H 1.095212 2.810895 2.639346 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184322 2.638501 34 H 2.721007 1.089966 2.898343 4.204260 3.024640 35 H 2.159029 4.166129 3.517006 1.090422 2.733232 36 H 2.170125 4.240026 2.695085 1.092390 3.442962 37 H 2.162588 4.697375 4.012195 1.092042 2.723504 38 H 3.226431 2.446555 2.690522 3.761480 3.748610 39 H 3.728869 3.918104 2.132587 3.568127 4.905853 40 H 5.161324 5.044255 3.425975 5.658810 6.477109 41 H 5.600211 5.738210 3.423517 5.337439 6.997305 42 H 4.941257 2.861602 3.750797 6.231776 5.522245 43 H 4.949314 5.355850 7.154963 5.826332 3.494613 44 H 6.457985 4.455883 4.798667 7.242047 7.036865 45 H 6.334397 6.879535 8.581730 6.861470 4.839885 46 H 4.573005 5.191807 6.164987 4.615485 3.722030 47 H 8.290736 8.752532 10.406926 8.609135 6.866847 48 H 7.054398 7.520050 8.542411 6.965609 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629594 6.767125 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398101 4.190178 6.857580 4.126811 4.810238 22 C 6.645752 7.245276 1.368252 8.000836 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905311 7.744992 1.475048 9.253369 9.116279 25 C 4.530522 4.160755 7.376263 5.128559 4.793546 26 C 9.120745 9.105976 2.508359 10.482707 10.472964 27 C 8.091317 7.513279 2.483405 9.388933 8.886504 28 C 10.315665 10.099419 3.779041 11.669341 11.478149 29 C 9.414280 8.684327 3.762842 10.693722 10.045167 30 C 10.446914 9.911032 4.266838 11.764988 11.284587 31 C 11.800703 11.136589 5.705032 13.103482 12.499012 32 H 2.764793 3.838779 4.315548 3.982455 4.802757 33 H 4.122620 4.471435 3.646399 5.449181 5.723257 34 H 2.942623 4.212120 4.664352 4.231380 5.212357 35 H 4.562678 3.779961 4.065105 5.580947 4.942156 36 H 3.396563 2.952243 5.333819 4.171879 3.800953 37 H 4.583017 4.585398 4.292707 5.540185 5.537591 38 H 3.965332 2.860463 4.912197 5.016833 4.174282 39 H 3.354143 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651165 1.082637 3.412787 41 H 3.838627 2.167530 8.870414 3.399835 1.083183 42 H 3.330061 4.696269 7.080717 3.993445 5.207702 43 H 7.560506 8.280079 2.212982 8.906820 9.541343 44 H 5.405003 4.680729 8.118811 5.875289 5.197061 45 H 9.245225 9.498281 2.735606 10.610030 10.839685 46 H 7.320722 6.546654 2.670844 8.573793 7.909267 47 H 11.252729 11.133496 4.656008 12.615143 12.510772 48 H 9.753000 8.767699 4.633069 10.977102 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758937 8.821420 0.000000 24 C 7.918247 2.537393 9.766436 0.000000 25 C 2.090236 7.695705 5.221102 8.150204 0.000000 26 C 9.003345 3.025035 11.070239 1.401045 9.316719 27 C 8.078642 3.766076 9.710876 1.400616 7.961574 28 C 10.076499 4.406671 12.172460 2.421670 10.187080 29 C 9.257104 4.947784 10.945543 2.421382 8.959874 30 C 10.190589 5.204646 12.115777 2.791944 10.024443 31 C 11.451375 6.618714 13.392894 4.230154 11.141282 32 H 4.771641 4.231918 4.832363 5.696925 5.925477 33 H 3.247463 3.810816 6.103121 4.673996 3.887819 34 H 2.644019 4.430034 5.190934 5.953035 4.134144 35 H 6.319814 4.864813 5.706896 4.855055 6.508477 36 H 5.987921 5.799208 4.310917 6.371324 6.459728 37 H 6.876795 4.681373 5.933981 5.332512 7.535321 38 H 3.771935 5.618744 5.064295 5.613405 3.253632 39 H 4.686726 7.215967 3.373129 7.353761 4.248608 40 H 4.576610 8.516318 2.162656 9.981165 5.824618 41 H 5.648943 9.387086 2.140922 9.782580 5.311066 42 H 1.081176 6.848201 4.882652 8.255998 3.151150 43 H 7.545273 1.079838 9.791168 2.941994 8.480708 44 H 3.134362 8.546848 5.754873 8.764150 1.080414 45 H 9.151737 2.730048 11.315509 2.161486 9.687302 46 H 7.431265 4.028052 8.798808 2.145880 7.197915 47 H 10.952628 5.071799 13.167735 3.406368 11.125333 48 H 9.584166 5.889882 11.097359 3.406282 9.060968 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148987 8.075958 7.527904 8.390402 33 H 5.777837 4.945426 6.873921 6.188637 7.049759 34 H 6.985803 6.416546 8.216181 7.736907 8.546373 35 H 6.174894 4.652168 7.114090 5.834905 6.967772 36 H 7.647706 6.341369 8.703459 7.575789 8.671477 37 H 6.463139 5.534408 7.556032 6.774759 7.691191 38 H 6.953299 5.251515 7.813086 6.339548 7.545560 39 H 8.744627 6.942996 9.630136 8.022093 9.308761 40 H 11.152245 10.223587 12.387289 11.555201 12.571290 41 H 11.163643 9.422907 12.095388 10.502762 11.794629 42 H 9.271280 8.578475 10.424461 9.811954 10.669349 43 H 2.918953 4.303489 4.249724 5.302160 5.278858 44 H 9.937155 8.431442 10.706461 9.320347 10.423676 45 H 1.084642 3.403609 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149636 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374570 3.334599 0.000000 34 H 9.924533 2.566976 1.782948 0.000000 35 H 8.216346 3.061723 4.256667 4.694779 0.000000 36 H 9.955434 2.505353 4.743360 4.526528 1.777876 37 H 9.003786 2.489528 4.906080 4.832813 1.774882 38 H 8.724932 4.038435 2.560079 3.504352 3.444073 39 H 10.465607 4.291179 4.512844 4.671382 3.443190 40 H 13.936272 4.519381 6.127594 4.697639 6.468631 41 H 12.945115 5.776044 6.578452 6.220290 5.492443 42 H 11.977059 4.679783 3.639203 2.536350 6.705822 43 H 6.621325 5.168725 4.626619 5.191918 5.927371 44 H 11.452040 6.865459 4.777051 5.185851 7.122936 45 H 4.587883 6.828340 5.988011 6.993153 6.630811 46 H 4.602632 5.585725 4.437767 5.914340 3.810927 47 H 2.673017 8.952837 7.771430 9.058228 8.129106 48 H 2.673021 8.063402 6.671960 8.275809 6.063550 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797241 0.000000 39 H 3.077629 4.621776 2.399857 0.000000 40 H 4.995290 6.212453 5.991677 4.955479 0.000000 41 H 4.453620 6.224433 4.735077 2.503623 4.296627 42 H 6.210639 6.993530 4.582498 5.349875 4.205967 43 H 6.844192 5.659192 6.596706 8.270916 9.355833 44 H 7.145239 8.296227 3.771424 4.611077 6.599777 45 H 7.949048 6.662847 7.476474 9.249024 11.191688 46 H 5.522629 4.943073 4.327260 5.919787 9.460124 47 H 9.684758 8.462134 8.848602 10.690270 13.295998 48 H 7.829863 7.198129 6.429682 8.000168 11.895220 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429062 7.498157 0.000000 44 H 5.515665 4.167306 9.335120 0.000000 45 H 11.601645 9.297564 2.271409 10.387031 0.000000 46 H 8.400217 7.998568 4.771080 7.636498 4.294261 47 H 13.148877 11.253817 4.707467 11.655035 2.462723 48 H 10.447383 10.229964 6.321826 9.306539 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4459880789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 822 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2824 2479. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000704 -0.000003288 -0.000001913 2 9 0.000000382 -0.000002393 -0.000000592 3 9 0.000000084 0.000001262 -0.000000263 4 8 -0.000000244 0.000001588 0.000000622 5 7 -0.000000032 -0.000001350 0.000002600 6 7 -0.000000101 -0.000000246 -0.000001434 7 7 -0.000000025 0.000000453 0.000003190 8 7 -0.000000114 -0.000001880 0.000004704 9 7 -0.000000427 0.000002706 0.000000179 10 6 0.000000007 0.000000189 -0.000000236 11 6 0.000000201 -0.000000377 -0.000001764 12 6 -0.000000030 -0.000001605 0.000001111 13 6 0.000000058 0.000000368 0.000000339 14 6 0.000000071 0.000000989 -0.000002843 15 6 0.000000133 -0.000000952 -0.000001539 16 6 0.000000030 -0.000000909 -0.000000322 17 6 -0.000000245 0.000001917 0.000000010 18 6 0.000000314 -0.000001247 -0.000000824 19 6 0.000000151 -0.000000600 -0.000000508 20 6 -0.000000202 0.000002207 0.000000076 21 6 -0.000000561 -0.000001219 0.000003761 22 6 0.000000219 -0.000002601 -0.000001547 23 6 -0.000000371 0.000000910 -0.000000191 24 6 0.000000356 -0.000000409 -0.000000825 25 6 -0.000000079 -0.000000021 0.000005188 26 6 0.000000321 -0.000001021 -0.000001339 27 6 -0.000000057 0.000001382 -0.000000696 28 6 -0.000000172 -0.000000289 -0.000001086 29 6 0.000000081 0.000002048 -0.000000153 30 6 -0.000000004 0.000001326 -0.000000482 31 6 -0.000000175 0.000002045 -0.000000134 32 1 0.000000154 -0.000001467 -0.000001995 33 1 0.000000097 -0.000001329 0.000001482 34 1 0.000000108 -0.000002604 0.000000928 35 1 -0.000000038 0.000002009 -0.000002347 36 1 0.000000005 0.000001459 -0.000002915 37 1 0.000000193 0.000000662 -0.000004026 38 1 -0.000000219 0.000001516 0.000001805 39 1 -0.000000275 0.000002895 0.000000425 40 1 0.000000208 -0.000001607 -0.000000739 41 1 -0.000000337 0.000003442 0.000000297 42 1 0.000000123 -0.000003185 0.000002976 43 1 0.000000385 -0.000003698 -0.000001740 44 1 -0.000000459 0.000000976 0.000005743 45 1 0.000000280 -0.000002301 -0.000001675 46 1 -0.000000291 0.000001869 -0.000000367 47 1 0.000000125 -0.000000911 -0.000001152 48 1 -0.000000337 0.000003290 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005743 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000114 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= -3.96D-11 DEPred=-2.49D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.27415030D-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: 0.36234 0.63766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.743117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560126 2.612002 2 9 0 -3.552217 -0.911057 1.745652 3 9 0 -6.943066 -0.983044 -1.477831 4 8 0 -0.785009 0.298157 -1.230214 5 7 0 -2.193001 2.003640 0.779042 6 7 0 1.566536 -1.041451 0.239804 7 7 0 -1.985887 2.739956 -0.332004 8 7 0 -3.815969 3.469099 0.763802 9 7 0 8.688788 0.796539 -1.724878 10 6 0 -1.505403 -0.183534 -0.122283 11 6 0 -0.868992 -1.543421 0.285281 12 6 0 -1.379025 0.831671 1.039073 13 6 0 -2.976900 -0.398779 -0.489388 14 6 0 -0.780935 -2.493017 -0.912070 15 6 0 0.495682 -1.356655 0.897387 16 6 0 -3.934029 -0.757224 0.457699 17 6 0 -3.423575 -0.245634 -1.802506 18 6 0 2.664849 -0.936495 1.069392 19 6 0 -5.270647 -0.959338 0.161945 20 6 0 -4.756592 -0.439896 -2.153070 21 6 0 -3.293501 2.441116 1.410285 22 6 0 2.410087 -1.179595 2.391554 23 6 0 -5.655591 -0.793377 -1.159938 24 6 0 3.969126 -0.574431 0.483272 25 6 0 -2.982729 3.607693 -0.296058 26 6 0 5.153927 -0.667996 1.225176 27 6 0 4.027211 -0.127138 -0.842730 28 6 0 6.370075 -0.314264 0.662842 29 6 0 5.239228 0.227573 -1.415865 30 6 0 6.414224 0.135980 -0.662052 31 6 0 7.674206 0.501920 -1.251105 32 1 0 -1.523717 -1.975476 1.049581 33 1 0 -0.333134 1.138595 1.117565 34 1 0 -1.706405 0.406843 1.987950 35 1 0 -0.117198 -2.072638 -1.668214 36 1 0 -1.769021 -2.648646 -1.351140 37 1 0 -0.384570 -3.459299 -0.593090 38 1 0 -1.019292 1.235633 -1.346935 39 1 0 -2.698129 0.024378 -2.560898 40 1 0 -5.980149 -1.232986 0.932546 41 1 0 -5.100861 -0.321991 -3.173297 42 1 0 -3.660568 1.989009 2.321220 43 1 0 3.088547 -1.148507 3.231063 44 1 0 -3.105072 4.364422 -1.057430 45 1 0 5.132275 -1.031662 2.246805 46 1 0 3.108921 -0.060048 -1.414163 47 1 0 7.285545 -0.389745 1.238654 48 1 0 5.282107 0.576065 -2.441655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536138 4.239743 6.294796 0.000000 5 N 4.972924 3.358164 6.047882 2.988014 0.000000 6 N 2.561387 5.337247 8.681417 3.079816 4.868005 7 N 5.886501 4.483295 6.304543 2.865532 1.348881 8 N 7.040616 4.496594 5.884320 4.818474 2.186739 9 N 9.346854 12.837548 15.734764 9.499784 11.231208 10 C 3.803250 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568436 2.873868 6.370756 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954437 4.152840 6.369612 2.809250 5.007366 15 C 1.745486 4.159759 7.817686 2.984168 4.305183 16 C 5.219138 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638398 18 C 2.535675 6.253790 9.939947 4.325977 5.685720 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597842 21 C 5.815128 3.378827 5.778011 4.225760 1.341996 22 C 1.715946 6.003197 10.123845 5.050703 5.824226 23 C 7.474332 3.588939 1.339634 4.991890 4.855150 24 C 3.982024 7.633972 11.094540 5.128279 6.686235 25 C 7.007658 4.991192 6.177032 4.081134 2.086264 26 C 4.701166 8.725073 12.399303 6.498718 7.830327 27 C 4.971843 8.047482 11.021928 4.846491 6.772104 28 C 6.076209 9.999026 13.500721 7.426570 8.872004 29 C 6.289651 9.411757 12.242455 6.027510 7.950475 30 C 6.757454 10.306467 13.428883 7.223438 8.924641 31 C 8.191468 11.705111 14.694256 8.461694 10.185206 32 H 2.791069 2.394225 6.061524 3.303417 4.044070 33 H 3.269979 3.867565 7.411385 2.534284 2.078943 34 H 3.209278 2.280919 6.431644 3.349234 2.061067 35 H 4.397439 4.980272 6.914907 2.501696 5.187877 36 H 4.821219 3.973552 5.437004 3.109107 5.134316 37 H 3.894870 4.690121 7.066009 3.832069 5.915816 38 H 5.159940 4.537409 6.326986 0.973331 2.546999 39 H 6.416319 4.488973 4.495267 2.346423 3.915077 40 H 6.945650 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430027 42 H 5.669818 2.958615 5.834438 4.872423 2.128915 43 H 2.452484 6.809006 11.083064 6.082784 6.621419 44 H 7.964783 5.990650 6.595629 4.684769 3.126946 45 H 4.427669 8.699775 12.636816 6.990874 8.063935 46 H 4.900805 7.421550 10.094474 3.914694 6.097485 47 H 6.778661 10.862131 14.497746 8.467724 9.786847 48 H 7.115448 9.888901 12.361822 6.193119 8.263662 6 7 8 9 10 6 N 0.000000 7 N 5.219742 0.000000 8 N 7.042087 2.254249 0.000000 9 N 7.613452 10.939180 13.027089 0.000000 10 C 3.209974 2.970125 4.411983 10.365827 0.000000 11 C 2.487135 4.469431 5.834296 10.043272 1.555770 12 C 3.581026 2.426866 3.601457 10.440379 1.547696 13 C 4.646241 3.295229 4.151506 11.791670 1.531796 14 C 2.990732 5.401147 6.896869 10.057708 2.546041 15 C 1.295568 4.944876 6.472718 8.867891 2.533827 16 C 5.512212 4.080337 4.239037 12.904004 2.561977 17 C 5.450281 3.625337 4.532014 12.157363 2.550762 18 C 1.380407 6.091761 7.842426 6.862885 4.402050 19 C 6.838120 4.971761 4.699933 14.195388 3.854831 20 C 6.787464 4.593968 4.967208 13.508899 3.841881 21 C 6.092476 2.198801 1.321991 12.494363 3.526309 22 C 2.315316 6.488855 7.938747 7.763517 4.758422 23 C 7.360702 5.161070 5.025304 14.443275 4.321192 24 C 2.459639 6.863820 8.777046 5.388013 5.521772 25 C 6.526676 1.322102 1.355286 12.090013 4.072603 26 C 3.738957 8.063243 9.888753 4.831451 6.811535 27 C 2.839502 6.681198 8.776635 4.833390 5.579609 28 C 4.876653 8.952099 10.866440 3.508777 7.915596 29 C 4.223782 7.725873 9.861796 3.509797 6.879855 30 C 5.069494 8.800653 10.853552 2.596070 7.944427 31 C 6.473673 9.958461 12.036948 1.157859 9.274120 32 H 3.328333 4.935350 5.914346 10.939695 2.141181 33 H 3.021889 2.719779 4.205536 9.465282 2.158579 34 H 3.983178 3.302077 3.914871 11.045224 2.200462 35 H 2.745695 5.332778 7.092704 9.261791 2.808154 36 H 4.029903 5.488414 6.788945 11.017021 2.767012 37 H 3.216600 6.408053 7.849736 10.085579 3.494075 38 H 3.793331 2.056059 4.155115 9.725351 1.936520 39 H 5.212225 3.584636 4.916227 11.443645 2.722620 40 H 7.580833 5.773862 5.178972 15.045218 4.715652 41 H 7.524697 5.210713 5.614629 13.910551 4.717539 42 H 6.390508 3.226154 2.154151 13.049884 3.916043 43 H 3.357917 7.318843 8.664987 7.727047 5.768923 44 H 7.261556 2.101835 2.150317 12.339789 4.910942 45 H 4.091777 8.458344 10.125572 5.636077 7.098638 46 H 2.465301 5.913388 8.071710 5.653777 4.793347 47 H 5.842045 9.910673 11.762643 3.486958 8.898058 48 H 4.859224 7.871264 10.070729 3.488244 7.212958 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851135 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670317 4.413644 5.877777 4.268768 2.216170 19 C 4.441951 4.372847 2.449436 4.864483 5.826602 20 C 4.719826 4.818155 2.436562 4.643407 6.142647 21 C 4.797960 2.528503 3.431326 6.004331 5.389252 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055962 5.075967 2.789396 5.168412 6.510609 24 C 4.938171 5.557766 7.015996 5.309523 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178058 26 C 6.158354 6.705453 8.313997 6.566666 4.720269 27 C 5.220256 5.804126 7.018276 5.359147 4.124490 28 C 7.352379 7.842402 9.418106 7.639651 5.970769 29 C 6.583363 7.084697 8.291889 6.625540 5.510185 30 C 7.534127 8.007031 9.407921 7.664493 6.299916 31 C 8.917967 9.344230 10.716227 8.976302 7.720202 32 H 1.095212 2.810894 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638501 34 H 2.721006 1.089966 2.898343 4.204259 3.024639 35 H 2.159029 4.166128 3.517006 1.090422 2.733232 36 H 2.170126 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446554 2.690523 3.761482 3.748610 39 H 3.728869 3.918104 2.132587 3.568129 4.905854 40 H 5.161322 5.044254 3.425975 5.658808 6.477107 41 H 5.600211 5.738210 3.423518 5.337439 6.997305 42 H 4.941256 2.861602 3.750794 6.231774 5.522244 43 H 4.949314 5.355850 7.154963 5.826332 3.494613 44 H 6.457982 4.455882 4.798665 7.242044 7.036864 45 H 6.334404 6.879510 8.581725 6.861494 4.839891 46 H 4.572997 5.191839 6.164994 4.615454 3.722025 47 H 8.290740 8.752512 10.406920 8.609150 6.866849 48 H 7.054391 7.520073 8.542416 6.965586 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398099 4.190175 6.857580 4.126809 4.810236 22 C 6.645751 7.245277 1.368252 8.000835 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744993 1.475048 9.253368 9.116280 25 C 4.530521 4.160752 7.376262 5.128558 4.793544 26 C 9.120741 9.105975 2.508359 10.482704 10.472963 27 C 8.091320 7.513282 2.483405 9.388934 8.886506 28 C 10.315660 10.099417 3.779041 11.669337 11.478147 29 C 9.414282 8.684329 3.762843 10.693723 10.045168 30 C 10.446913 9.911031 4.266839 11.764986 11.284586 31 C 11.800702 11.136589 5.705033 13.103481 12.499011 32 H 2.764791 3.838778 4.315549 3.982452 4.802756 33 H 4.122620 4.471434 3.646399 5.449180 5.723257 34 H 2.942623 4.212120 4.664351 4.231379 5.212357 35 H 4.562677 3.779961 4.065107 5.580946 4.942156 36 H 3.396562 2.952244 5.333821 4.171879 3.800953 37 H 4.583015 4.585399 4.292708 5.540184 5.537591 38 H 3.965334 2.860467 4.912197 5.016835 4.174285 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330058 4.696265 7.080717 3.993441 5.207698 43 H 7.560504 8.280080 2.212982 8.906817 9.541343 44 H 5.405001 4.680726 8.118810 5.875288 5.197059 45 H 9.245219 9.498280 2.735607 10.610026 10.839685 46 H 7.320728 6.546659 2.670844 8.573797 7.909270 47 H 11.252723 11.133493 4.656008 12.615138 12.510770 48 H 9.753004 8.767702 4.633070 10.977105 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758935 8.821419 0.000000 24 C 7.918247 2.537394 9.766436 0.000000 25 C 2.090236 7.695704 5.221102 8.150203 0.000000 26 C 9.003326 3.025034 11.070238 1.401045 9.316697 27 C 8.078664 3.766079 9.710878 1.400617 7.961599 28 C 10.076482 4.406671 12.172457 2.421670 10.187059 29 C 9.257125 4.947788 10.945543 2.421382 8.959897 30 C 10.190591 5.204648 12.115776 2.791944 10.024444 31 C 11.451378 6.618716 13.392893 4.230155 11.141283 32 H 4.771639 4.231918 4.832361 5.696926 5.925474 33 H 3.247463 3.810816 6.103121 4.673995 3.887818 34 H 2.644020 4.430032 5.190934 5.953034 4.134143 35 H 6.319813 4.864814 5.706895 4.855055 6.508475 36 H 5.987920 5.799208 4.310917 6.371324 6.459726 37 H 6.876794 4.681374 5.933980 5.332512 7.535320 38 H 3.771933 5.618743 5.064298 5.613404 3.253629 39 H 4.686724 7.215968 3.373129 7.353763 4.248605 40 H 4.576608 8.516315 2.162656 9.981164 5.824618 41 H 5.648941 9.387087 2.140922 9.782581 5.311065 42 H 1.081176 6.848201 4.882647 8.255999 3.151150 43 H 7.545274 1.079837 9.791167 2.941996 8.480708 44 H 3.134362 8.546847 5.754872 8.764149 1.080414 45 H 9.151702 2.730044 11.315508 2.161486 9.687262 46 H 7.431307 4.028056 8.798811 2.145880 7.197964 47 H 10.952600 5.071798 13.167732 3.406368 11.125300 48 H 9.584201 5.889886 11.097361 3.406282 9.061009 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806707 6.148983 8.075961 7.527900 8.390401 33 H 5.777818 4.945447 6.873906 6.188655 7.049760 34 H 6.985789 6.416559 8.216169 7.736919 8.546373 35 H 6.174907 4.652152 7.114099 5.834890 6.967770 36 H 7.647717 6.341355 8.703468 7.575776 8.671475 37 H 6.463157 5.534386 7.556046 6.774739 7.691188 38 H 6.953286 5.251529 7.813074 6.339559 7.545559 39 H 8.744627 6.942999 9.630134 8.022095 9.308761 40 H 11.152241 10.223588 12.387285 11.555202 12.571288 41 H 11.163644 9.422908 12.095387 10.502763 11.794628 42 H 9.271262 8.578496 10.424446 9.811974 10.669351 43 H 2.918950 4.303496 4.249724 5.302167 5.278862 44 H 9.937131 8.431468 10.706439 9.320372 10.423677 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374571 3.334599 0.000000 34 H 9.924534 2.566974 1.782948 0.000000 35 H 8.216343 3.061723 4.256667 4.694778 0.000000 36 H 9.955431 2.505353 4.743360 4.526528 1.777876 37 H 9.003783 2.489529 4.906079 4.832812 1.774882 38 H 8.724931 4.038435 2.560076 3.504351 3.444075 39 H 10.465606 4.291179 4.512844 4.671382 3.443191 40 H 13.936271 4.519378 6.127594 4.697638 6.468630 41 H 12.945114 5.776043 6.578452 6.220290 5.492444 42 H 11.977063 4.679780 3.639204 2.536350 6.705821 43 H 6.621330 5.168725 4.626620 5.191917 5.927372 44 H 11.452041 6.865456 4.777049 5.185850 7.122934 45 H 4.587882 6.828349 5.987979 6.993128 6.630834 46 H 4.602632 5.585717 4.437807 5.914366 3.810893 47 H 2.673017 8.952842 7.771406 9.058209 8.129121 48 H 2.673021 8.063395 6.671988 8.275829 6.063525 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797243 0.000000 39 H 3.077631 4.621778 2.399861 0.000000 40 H 4.995289 6.212451 5.991679 4.955479 0.000000 41 H 4.453620 6.224433 4.735081 2.503623 4.296627 42 H 6.210637 6.993528 4.582496 5.349872 4.205963 43 H 6.844192 5.659191 6.596706 8.270918 9.355830 44 H 7.145237 8.296225 3.771420 4.611073 6.599776 45 H 7.949071 6.662882 7.476454 9.249024 11.191683 46 H 5.522602 4.943030 4.327291 5.919793 9.460128 47 H 9.684773 8.462157 8.848584 10.690268 13.295992 48 H 7.829840 7.198096 6.429703 8.000171 11.895223 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429063 7.498158 0.000000 44 H 5.515662 4.167306 9.335120 0.000000 45 H 11.601646 9.297531 2.271396 10.386990 0.000000 46 H 8.400219 7.998606 4.771088 7.636550 4.294261 47 H 13.148876 11.253791 4.707463 11.655000 2.462722 48 H 10.447384 10.229997 6.321835 9.306584 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461061150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2460 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3441 3136. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000307 -0.000003113 -0.000001852 2 9 0.000000261 -0.000002412 -0.000000555 3 9 -0.000000139 0.000001229 -0.000000304 4 8 -0.000000174 0.000001409 0.000000556 5 7 -0.000000104 -0.000001117 0.000002874 6 7 0.000000140 -0.000000221 -0.000001235 7 7 -0.000000290 0.000000138 0.000003770 8 7 -0.000000211 -0.000001171 0.000004747 9 7 -0.000000209 0.000002753 0.000000085 10 6 -0.000000015 -0.000000041 0.000000150 11 6 0.000000179 -0.000000445 -0.000001608 12 6 0.000000012 -0.000001327 0.000001274 13 6 -0.000000057 0.000000343 -0.000000119 14 6 0.000000077 0.000001048 -0.000002806 15 6 0.000000197 -0.000001088 -0.000001623 16 6 0.000000147 -0.000000859 -0.000000409 17 6 -0.000000205 0.000001893 0.000000238 18 6 0.000000229 -0.000001094 -0.000001454 19 6 0.000000036 -0.000000630 -0.000000464 20 6 -0.000000196 0.000002227 0.000000140 21 6 0.000000137 -0.000002134 0.000003381 22 6 0.000000378 -0.000002723 -0.000001622 23 6 0.000000016 0.000000972 -0.000000222 24 6 -0.000000023 -0.000000279 -0.000001100 25 6 -0.000000350 0.000000204 0.000004732 26 6 0.000000155 -0.000001154 -0.000001254 27 6 -0.000000075 0.000001332 -0.000000442 28 6 0.000000183 -0.000000318 -0.000001067 29 6 -0.000000214 0.000002103 -0.000000134 30 6 -0.000000050 0.000001286 -0.000000462 31 6 -0.000000301 0.000002050 -0.000000076 32 1 0.000000283 -0.000001411 -0.000002138 33 1 0.000000008 -0.000001413 0.000001538 34 1 0.000000204 -0.000002555 0.000000778 35 1 -0.000000033 0.000001983 -0.000002392 36 1 0.000000051 0.000001483 -0.000002897 37 1 0.000000194 0.000000666 -0.000004043 38 1 -0.000000236 0.000001544 0.000001718 39 1 -0.000000312 0.000002866 0.000000461 40 1 0.000000193 -0.000001613 -0.000000695 41 1 -0.000000335 0.000003432 0.000000307 42 1 0.000000101 -0.000003095 0.000002935 43 1 0.000000484 -0.000003695 -0.000001580 44 1 -0.000000467 0.000001028 0.000005762 45 1 0.000000328 -0.000002402 -0.000001689 46 1 -0.000000131 0.000001954 -0.000000280 47 1 0.000000160 -0.000001000 -0.000001165 48 1 -0.000000335 0.000003368 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005762 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000043 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= 6.09D-11 DEPred=-4.74D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.36397884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64911 0.35089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 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0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 0.00000 -3.11944 D105 3.13464 -0.00000 -0.00000 -0.00000 -0.00000 3.13464 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 0.00000 -0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 -0.00000 -0.00000 -0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.622793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560124 2.612003 2 9 0 -3.552216 -0.911056 1.745653 3 9 0 -6.943066 -0.983045 -1.477828 4 8 0 -0.785009 0.298154 -1.230215 5 7 0 -2.192999 2.003641 0.779039 6 7 0 1.566536 -1.041452 0.239805 7 7 0 -1.985885 2.739954 -0.332008 8 7 0 -3.815966 3.469100 0.763796 9 7 0 8.688786 0.796543 -1.724876 10 6 0 -1.505403 -0.183536 -0.122284 11 6 0 -0.868993 -1.543422 0.285282 12 6 0 -1.379025 0.831672 1.039071 13 6 0 -2.976900 -0.398780 -0.489388 14 6 0 -0.780936 -2.493019 -0.912067 15 6 0 0.495681 -1.356655 0.897388 16 6 0 -3.934029 -0.757223 0.457700 17 6 0 -3.423575 -0.245636 -1.802505 18 6 0 2.664849 -0.936495 1.069393 19 6 0 -5.270647 -0.959337 0.161947 20 6 0 -4.756593 -0.439899 -2.153069 21 6 0 -3.293499 2.441119 1.410280 22 6 0 2.410087 -1.179593 2.391555 23 6 0 -5.655592 -0.793378 -1.159936 24 6 0 3.969126 -0.574431 0.483273 25 6 0 -2.982727 3.607693 -0.296064 26 6 0 5.153928 -0.668010 1.225172 27 6 0 4.027208 -0.127123 -0.842725 28 6 0 6.370076 -0.314276 0.662838 29 6 0 5.239225 0.227588 -1.415860 30 6 0 6.414223 0.135982 -0.662051 31 6 0 7.674204 0.501923 -1.251104 32 1 0 -1.523717 -1.975476 1.049583 33 1 0 -0.333133 1.138595 1.117563 34 1 0 -1.706405 0.406845 1.987949 35 1 0 -0.117198 -2.072642 -1.668212 36 1 0 -1.769022 -2.648648 -1.351137 37 1 0 -0.384571 -3.459301 -0.593086 38 1 0 -1.019291 1.235630 -1.346937 39 1 0 -2.698129 0.024375 -2.560898 40 1 0 -5.980149 -1.232984 0.932549 41 1 0 -5.100862 -0.321995 -3.173296 42 1 0 -3.660567 1.989013 2.321216 43 1 0 3.088546 -1.148503 3.231064 44 1 0 -3.105069 4.364420 -1.057438 45 1 0 5.132277 -1.031688 2.246796 46 1 0 3.108917 -0.060024 -1.414154 47 1 0 7.285547 -0.389768 1.238646 48 1 0 5.282103 0.576092 -2.441646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536138 4.239743 6.294796 0.000000 5 N 4.972924 3.358165 6.047882 2.988014 0.000000 6 N 2.561387 5.337247 8.681417 3.079816 4.868005 7 N 5.886501 4.483296 6.304543 2.865531 1.348881 8 N 7.040616 4.496596 5.884320 4.818473 2.186739 9 N 9.346854 12.837547 15.734763 9.499782 11.231203 10 C 3.803250 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568436 2.873868 6.370756 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954438 4.152840 6.369612 2.809250 5.007366 15 C 1.745487 4.159758 7.817685 2.984168 4.305183 16 C 5.219138 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253789 9.939947 4.325977 5.685719 19 C 6.529119 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597842 21 C 5.815128 3.378829 5.778011 4.225759 1.341996 22 C 1.715946 6.003196 10.123845 5.050702 5.824225 23 C 7.474331 3.588939 1.339634 4.991890 4.855150 24 C 3.982024 7.633971 11.094540 5.128278 6.686234 25 C 7.007658 4.991194 6.177032 4.081133 2.086264 26 C 4.701166 8.725074 12.399303 6.498720 7.830331 27 C 4.971842 8.047479 11.021927 4.846487 6.772094 28 C 6.076209 9.999026 13.500721 7.426571 8.872007 29 C 6.289651 9.411754 12.242455 6.027506 7.950466 30 C 6.757454 10.306466 13.428883 7.223437 8.924638 31 C 8.191467 11.705109 14.694255 8.461693 10.185202 32 H 2.791069 2.394225 6.061524 3.303417 4.044071 33 H 3.269979 3.867565 7.411385 2.534284 2.078943 34 H 3.209278 2.280918 6.431643 3.349234 2.061067 35 H 4.397439 4.980272 6.914908 2.501696 5.187877 36 H 4.821219 3.973553 5.437005 3.109107 5.134316 37 H 3.894871 4.690121 7.066009 3.832069 5.915816 38 H 5.159939 4.537409 6.326987 0.973331 2.546999 39 H 6.416319 4.488973 4.495267 2.346423 3.915077 40 H 6.945649 2.580627 2.607603 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773546 5.430027 42 H 5.669818 2.958617 5.834438 4.872423 2.128915 43 H 2.452484 6.809005 11.083064 6.082784 6.621417 44 H 7.964783 5.990651 6.595630 4.684768 3.126946 45 H 4.427669 8.699777 12.636816 6.990877 8.063945 46 H 4.900804 7.421545 10.094473 3.914687 6.097468 47 H 6.778661 10.862132 14.497747 8.467726 9.786853 48 H 7.115447 9.888897 12.361821 6.193114 8.263647 6 7 8 9 10 6 N 0.000000 7 N 5.219741 0.000000 8 N 7.042086 2.254249 0.000000 9 N 7.613452 10.939175 13.027083 0.000000 10 C 3.209974 2.970125 4.411983 10.365826 0.000000 11 C 2.487135 4.469431 5.834296 10.043272 1.555770 12 C 3.581026 2.426866 3.601457 10.440376 1.547696 13 C 4.646241 3.295229 4.151506 11.791669 1.531796 14 C 2.990732 5.401146 6.896869 10.057709 2.546041 15 C 1.295568 4.944876 6.472717 8.867891 2.533827 16 C 5.512211 4.080337 4.239038 12.904003 2.561977 17 C 5.450281 3.625337 4.532013 12.157363 2.550762 18 C 1.380407 6.091759 7.842425 6.862884 4.402049 19 C 6.838119 4.971761 4.699934 14.195387 3.854831 20 C 6.787464 4.593968 4.967208 13.508899 3.841881 21 C 6.092475 2.198801 1.321991 12.494359 3.526309 22 C 2.315317 6.488854 7.938746 7.763516 4.758421 23 C 7.360702 5.161070 5.025305 14.443275 4.321192 24 C 2.459639 6.863817 8.777044 5.388013 5.521771 25 C 6.526675 1.322102 1.355286 12.090007 4.072603 26 C 3.738956 8.063247 9.888759 4.831451 6.811537 27 C 2.839503 6.681187 8.776623 4.833390 5.579605 28 C 4.876653 8.952102 10.866443 3.508777 7.915597 29 C 4.223783 7.725861 9.861784 3.509797 6.879852 30 C 5.069494 8.800649 10.853547 2.596069 7.944426 31 C 6.473673 9.958456 12.036942 1.157859 9.274118 32 H 3.328333 4.935350 5.914347 10.939695 2.141182 33 H 3.021888 2.719779 4.205536 9.465278 2.158579 34 H 3.983178 3.302077 3.914871 11.045222 2.200462 35 H 2.745695 5.332777 7.092704 9.261792 2.808154 36 H 4.029903 5.488414 6.788944 11.017022 2.767012 37 H 3.216600 6.408052 7.849736 10.085582 3.494075 38 H 3.793330 2.056058 4.155114 9.725349 1.936520 39 H 5.212225 3.584636 4.916226 11.443645 2.722620 40 H 7.580833 5.773862 5.178973 15.045217 4.715652 41 H 7.524697 5.210713 5.614628 13.910552 4.717539 42 H 6.390508 3.226154 2.154151 13.049880 3.916043 43 H 3.357917 7.318841 8.664985 7.727045 5.768923 44 H 7.261555 2.101835 2.150317 12.339783 4.910941 45 H 4.091775 8.458354 10.125584 5.636077 7.098640 46 H 2.465304 5.913368 8.071690 5.653777 4.793342 47 H 5.842044 9.910680 11.762651 3.486958 8.898060 48 H 4.859225 7.871247 10.070711 3.488244 7.212954 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851136 4.491656 17 C 3.545278 3.662695 1.395439 3.581501 4.887163 18 C 3.670317 4.413643 5.877777 4.268769 2.216170 19 C 4.441951 4.372846 2.449436 4.864483 5.826601 20 C 4.719826 4.818155 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431326 6.004331 5.389252 22 C 3.914220 4.497974 6.158663 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168412 6.510608 24 C 4.938171 5.557765 7.015996 5.309524 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178058 26 C 6.158353 6.705457 8.313998 6.566663 4.720268 27 C 5.220257 5.804119 7.018274 5.359153 4.124490 28 C 7.352378 7.842405 9.418106 7.639648 5.970769 29 C 6.583364 7.084690 8.291888 6.625545 5.510186 30 C 7.534127 8.007029 9.407921 7.664494 6.299916 31 C 8.917967 9.344228 10.716226 8.976304 7.720202 32 H 1.095212 2.810894 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184321 2.638500 34 H 2.721006 1.089966 2.898342 4.204260 3.024639 35 H 2.159029 4.166128 3.517006 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446553 2.690524 3.761482 3.748610 39 H 3.728870 3.918104 2.132587 3.568129 4.905855 40 H 5.161322 5.044254 3.425975 5.658809 6.477107 41 H 5.600211 5.738210 3.423518 5.337440 6.997306 42 H 4.941256 2.861602 3.750794 6.231774 5.522244 43 H 4.949314 5.355849 7.154962 5.826333 3.494613 44 H 6.457982 4.455882 4.798665 7.242044 7.036863 45 H 6.334402 6.879518 8.581726 6.861487 4.839889 46 H 4.572999 5.191826 6.164991 4.615465 3.722026 47 H 8.290739 8.752517 10.406921 8.609146 6.866849 48 H 7.054393 7.520062 8.542413 6.965594 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398099 4.190175 6.857579 4.126809 4.810235 22 C 6.645750 7.245277 1.368252 8.000834 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905310 7.744993 1.475048 9.253368 9.116280 25 C 4.530522 4.160752 7.376261 5.128559 4.793544 26 C 9.120742 9.105975 2.508359 10.482704 10.472963 27 C 8.091318 7.513281 2.483405 9.388933 8.886506 28 C 10.315661 10.099418 3.779041 11.669337 11.478148 29 C 9.414280 8.684328 3.762843 10.693722 10.045167 30 C 10.446912 9.911031 4.266838 11.764986 11.284586 31 C 11.800701 11.136589 5.705033 13.103480 12.499011 32 H 2.764791 3.838778 4.315549 3.982452 4.802756 33 H 4.122620 4.471434 3.646398 5.449180 5.723257 34 H 2.942622 4.212120 4.664350 4.231378 5.212356 35 H 4.562678 3.779962 4.065107 5.580947 4.942157 36 H 3.396562 2.952244 5.333821 4.171879 3.800953 37 H 4.583016 4.585399 4.292709 5.540184 5.537591 38 H 3.965334 2.860468 4.912196 5.016836 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330058 4.696265 7.080716 3.993442 5.207698 43 H 7.560503 8.280080 2.212982 8.906817 9.541343 44 H 5.405002 4.680725 8.118809 5.875289 5.197058 45 H 9.245220 9.498281 2.735607 10.610027 10.839685 46 H 7.320725 6.546657 2.670843 8.573795 7.909269 47 H 11.252724 11.133494 4.656008 12.615139 12.510771 48 H 9.753001 8.767701 4.633069 10.977103 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918245 2.537394 9.766435 0.000000 25 C 2.090236 7.695703 5.221102 8.150201 0.000000 26 C 9.003331 3.025034 11.070238 1.401045 9.316702 27 C 8.078654 3.766078 9.710877 1.400617 7.961587 28 C 10.076485 4.406671 12.172458 2.421670 10.187063 29 C 9.257114 4.947787 10.945543 2.421382 8.959885 30 C 10.190588 5.204647 12.115776 2.791944 10.024439 31 C 11.451374 6.618716 13.392893 4.230154 11.141278 32 H 4.771639 4.231919 4.832361 5.696926 5.925475 33 H 3.247463 3.810815 6.103121 4.673994 3.887818 34 H 2.644020 4.430032 5.190934 5.953033 4.134143 35 H 6.319813 4.864814 5.706896 4.855055 6.508474 36 H 5.987920 5.799209 4.310917 6.371325 6.459726 37 H 6.876794 4.681374 5.933981 5.332513 7.535319 38 H 3.771932 5.618742 5.064299 5.613403 3.253628 39 H 4.686723 7.215969 3.373129 7.353763 4.248604 40 H 4.576609 8.516314 2.162656 9.981163 5.824619 41 H 5.648940 9.387087 2.140922 9.782581 5.311064 42 H 1.081176 6.848200 4.882647 8.255997 3.151150 43 H 7.545273 1.079838 9.791167 2.941996 8.480706 44 H 3.134362 8.546846 5.754872 8.764146 1.080414 45 H 9.151713 2.730046 11.315508 2.161486 9.687274 46 H 7.431290 4.028055 8.798809 2.145880 7.197943 47 H 10.952607 5.071799 13.167733 3.406368 11.125308 48 H 9.584186 5.889885 11.097360 3.406282 9.060990 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723313 2.455628 2.455917 1.438211 32 H 6.806706 6.148984 8.075960 7.527901 8.390402 33 H 5.777823 4.945437 6.873909 6.188646 7.049757 34 H 6.985793 6.416553 8.216171 7.736913 8.546371 35 H 6.174903 4.652158 7.114096 5.834896 6.967771 36 H 7.647714 6.341360 8.703465 7.575781 8.671476 37 H 6.463152 5.534394 7.556043 6.774746 7.691190 38 H 6.953288 5.251522 7.813076 6.339553 7.545557 39 H 8.744628 6.942999 9.630135 8.022095 9.308761 40 H 11.152242 10.223586 12.387285 11.555200 12.571288 41 H 11.163644 9.422908 12.095388 10.502763 11.794629 42 H 9.271267 8.578487 10.424450 9.811964 10.669348 43 H 2.918952 4.303494 4.249724 5.302164 5.278861 44 H 9.937136 8.431455 10.706443 9.320358 10.423672 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374568 3.334599 0.000000 34 H 9.924532 2.566975 1.782948 0.000000 35 H 8.216344 3.061723 4.256666 4.694778 0.000000 36 H 9.955432 2.505353 4.743360 4.526528 1.777876 37 H 9.003785 2.489529 4.906079 4.832812 1.774882 38 H 8.724929 4.038435 2.560075 3.504351 3.444075 39 H 10.465607 4.291179 4.512844 4.671382 3.443192 40 H 13.936270 4.519378 6.127594 4.697638 6.468630 41 H 12.945114 5.776043 6.578452 6.220289 5.492445 42 H 11.977059 4.679781 3.639204 2.536350 6.705821 43 H 6.621329 5.168725 4.626618 5.191916 5.927372 44 H 11.452035 6.865456 4.777049 5.185850 7.122933 45 H 4.587882 6.828347 5.987989 6.993136 6.630827 46 H 4.602632 5.585719 4.437791 5.914355 3.810904 47 H 2.673017 8.952841 7.771412 9.058214 8.129116 48 H 2.673021 8.063397 6.671975 8.275820 6.063534 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797243 0.000000 39 H 3.077631 4.621778 2.399862 0.000000 40 H 4.995290 6.212451 5.991679 4.955479 0.000000 41 H 4.453620 6.224434 4.735082 2.503623 4.296627 42 H 6.210638 6.993528 4.582496 5.349872 4.205963 43 H 6.844193 5.659193 6.596705 8.270918 9.355830 44 H 7.145236 8.296225 3.771419 4.611072 6.599778 45 H 7.949064 6.662871 7.476459 9.249025 11.191684 46 H 5.522611 4.943045 4.327278 5.919791 9.460125 47 H 9.684769 8.462150 8.848588 10.690269 13.295992 48 H 7.829848 7.198108 6.429693 8.000170 11.895220 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429063 7.498157 0.000000 44 H 5.515662 4.167306 9.335118 0.000000 45 H 11.601646 9.297541 2.271401 10.387002 0.000000 46 H 8.400219 7.998590 4.771085 7.636528 4.294261 47 H 13.148877 11.253798 4.707465 11.655008 2.462722 48 H 10.447384 10.229982 6.321832 9.306563 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462189047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1650 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000367 -0.000003115 -0.000001846 2 9 0.000000239 -0.000002402 -0.000000599 3 9 -0.000000136 0.000001236 -0.000000304 4 8 -0.000000172 0.000001375 0.000000548 5 7 -0.000000076 -0.000001089 0.000002834 6 7 0.000000140 -0.000000174 -0.000001301 7 7 -0.000000311 0.000000189 0.000003770 8 7 -0.000000225 -0.000001149 0.000004757 9 7 -0.000000259 0.000002731 0.000000112 10 6 -0.000000020 -0.000000002 0.000000112 11 6 0.000000146 -0.000000444 -0.000001657 12 6 0.000000053 -0.000001345 0.000001306 13 6 -0.000000044 0.000000321 -0.000000101 14 6 0.000000083 0.000001035 -0.000002811 15 6 0.000000208 -0.000001090 -0.000001577 16 6 0.000000139 -0.000000884 -0.000000371 17 6 -0.000000155 0.000001899 0.000000258 18 6 0.000000187 -0.000001089 -0.000001381 19 6 0.000000081 -0.000000626 -0.000000441 20 6 -0.000000215 0.000002230 0.000000111 21 6 0.000000073 -0.000002114 0.000003391 22 6 0.000000366 -0.000002751 -0.000001615 23 6 -0.000000031 0.000000952 -0.000000207 24 6 0.000000056 -0.000000294 -0.000001049 25 6 -0.000000317 0.000000136 0.000004753 26 6 0.000000130 -0.000001107 -0.000001265 27 6 -0.000000114 0.000001272 -0.000000439 28 6 0.000000099 -0.000000360 -0.000000866 29 6 -0.000000304 0.000002084 -0.000000254 30 6 -0.000000148 0.000001249 -0.000000403 31 6 -0.000000013 0.000002143 -0.000000220 32 1 0.000000279 -0.000001406 -0.000002126 33 1 0.000000022 -0.000001416 0.000001546 34 1 0.000000198 -0.000002553 0.000000785 35 1 -0.000000033 0.000001990 -0.000002391 36 1 0.000000049 0.000001485 -0.000002894 37 1 0.000000195 0.000000665 -0.000004039 38 1 -0.000000254 0.000001526 0.000001722 39 1 -0.000000299 0.000002881 0.000000452 40 1 0.000000190 -0.000001615 -0.000000704 41 1 -0.000000338 0.000003437 0.000000296 42 1 0.000000098 -0.000003110 0.000002934 43 1 0.000000453 -0.000003711 -0.000001609 44 1 -0.000000466 0.000001038 0.000005756 45 1 0.000000331 -0.000002335 -0.000001710 46 1 -0.000000128 0.000001920 -0.000000302 47 1 0.000000186 -0.000000947 -0.000001161 48 1 -0.000000310 0.000003336 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005756 RMS 0.000001581 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 0.000000031 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= -3.09D-11 DEPred=-8.62D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.44321302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25126 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 -0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D2 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D3 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D4 3.12611 0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89203 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 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D102 0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13464 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000016 0.000004 NO Predicted change in Energy=-5.463081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560127 2.612000 2 9 0 -3.552217 -0.911059 1.745650 3 9 0 -6.943065 -0.983043 -1.477834 4 8 0 -0.785009 0.298161 -1.230213 5 7 0 -2.193003 2.003640 0.779047 6 7 0 1.566536 -1.041451 0.239804 7 7 0 -1.985890 2.739957 -0.331998 8 7 0 -3.815973 3.469096 0.763809 9 7 0 8.688790 0.796533 -1.724879 10 6 0 -1.505403 -0.183533 -0.122283 11 6 0 -0.868992 -1.543420 0.285279 12 6 0 -1.379027 0.831671 1.039075 13 6 0 -2.976900 -0.398778 -0.489389 14 6 0 -0.780935 -2.493014 -0.912073 15 6 0 0.495682 -1.356654 0.897385 16 6 0 -3.934029 -0.757224 0.457698 17 6 0 -3.423574 -0.245631 -1.802506 18 6 0 2.664850 -0.936495 1.069392 19 6 0 -5.270647 -0.959339 0.161943 20 6 0 -4.756591 -0.439894 -2.153072 21 6 0 -3.293503 2.441114 1.410290 22 6 0 2.410087 -1.179595 2.391554 23 6 0 -5.655590 -0.793377 -1.159940 24 6 0 3.969127 -0.574431 0.483271 25 6 0 -2.982732 3.607694 -0.296051 26 6 0 5.153925 -0.667982 1.225180 27 6 0 4.027214 -0.127154 -0.842736 28 6 0 6.370074 -0.314251 0.662846 29 6 0 5.239231 0.227555 -1.415872 30 6 0 6.414225 0.135976 -0.662054 31 6 0 7.674207 0.501915 -1.251107 32 1 0 -1.523716 -1.975477 1.049578 33 1 0 -0.333136 1.138595 1.117568 34 1 0 -1.706406 0.406840 1.987952 35 1 0 -0.117198 -2.072633 -1.668217 36 1 0 -1.769021 -2.648642 -1.351143 37 1 0 -0.384568 -3.459296 -0.593095 38 1 0 -1.019293 1.235637 -1.346932 39 1 0 -2.698128 0.024383 -2.560897 40 1 0 -5.980149 -1.232988 0.932543 41 1 0 -5.100860 -0.321987 -3.173298 42 1 0 -3.660570 1.989004 2.321224 43 1 0 3.088546 -1.148509 3.231063 44 1 0 -3.105076 4.364423 -1.057422 45 1 0 5.132272 -1.031634 2.246814 46 1 0 3.108925 -0.060075 -1.414172 47 1 0 7.285542 -0.389720 1.238662 48 1 0 5.282112 0.576035 -2.441666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733004 4.679090 0.000000 4 O 4.536138 4.239743 6.294796 0.000000 5 N 4.972923 3.358162 6.047882 2.988014 0.000000 6 N 2.561387 5.337248 8.681417 3.079817 4.868007 7 N 5.886500 4.483294 6.304543 2.865532 1.348880 8 N 7.040615 4.496592 5.884319 4.818474 2.186739 9 N 9.346855 12.837550 15.734764 9.499786 11.231214 10 C 3.803250 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568435 2.873867 6.370757 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827549 14 C 3.954438 4.152840 6.369611 2.809250 5.007366 15 C 1.745487 4.159759 7.817685 2.984168 4.305184 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216640 3.612307 3.610541 2.754134 3.638398 18 C 2.535675 6.253790 9.939947 4.325977 5.685721 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597843 21 C 5.815126 3.378826 5.778011 4.225760 1.341996 22 C 1.715946 6.003197 10.123845 5.050702 5.824225 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982024 7.633973 11.094540 5.128280 6.686238 25 C 7.007657 4.991191 6.177031 4.081134 2.086264 26 C 4.701166 8.725072 12.399303 6.498717 7.830322 27 C 4.971843 8.047485 11.021928 4.846495 6.772116 28 C 6.076209 9.999025 13.500720 7.426569 8.872001 29 C 6.289652 9.411760 12.242456 6.027514 7.950487 30 C 6.757455 10.306468 13.428883 7.223439 8.924646 31 C 8.191468 11.705112 14.694256 8.461696 10.185212 32 H 2.791069 2.394225 6.061524 3.303417 4.044069 33 H 3.269978 3.867565 7.411385 2.534284 2.078943 34 H 3.209277 2.280918 6.431644 3.349234 2.061067 35 H 4.397439 4.980271 6.914905 2.501697 5.187877 36 H 4.821219 3.973552 5.437003 3.109108 5.134316 37 H 3.894871 4.690122 7.066008 3.832070 5.915816 38 H 5.159939 4.537408 6.326986 0.973331 2.547000 39 H 6.416318 4.488973 4.495267 2.346423 3.915078 40 H 6.945650 2.580627 2.607603 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430028 42 H 5.669817 2.958613 5.834439 4.872423 2.128915 43 H 2.452484 6.809007 11.083064 6.082784 6.621419 44 H 7.964782 5.990648 6.595628 4.684768 3.126946 45 H 4.427668 8.699773 12.636816 6.990871 8.063924 46 H 4.900806 7.421554 10.094475 3.914703 6.097505 47 H 6.778661 10.862129 14.497746 8.467722 9.786840 48 H 7.115448 9.888905 12.361822 6.193125 8.263679 6 7 8 9 10 6 N 0.000000 7 N 5.219744 0.000000 8 N 7.042089 2.254249 0.000000 9 N 7.613452 10.939186 13.027096 0.000000 10 C 3.209975 2.970125 4.411982 10.365829 0.000000 11 C 2.487135 4.469431 5.834296 10.043272 1.555770 12 C 3.581028 2.426866 3.601457 10.440383 1.547696 13 C 4.646241 3.295228 4.151505 11.791671 1.531796 14 C 2.990732 5.401147 6.896868 10.057706 2.546041 15 C 1.295568 4.944877 6.472718 8.867892 2.533827 16 C 5.512212 4.080336 4.239036 12.904005 2.561977 17 C 5.450281 3.625337 4.532014 12.157364 2.550762 18 C 1.380407 6.091762 7.842428 6.862885 4.402050 19 C 6.838120 4.971760 4.699932 14.195389 3.854831 20 C 6.787464 4.593969 4.967208 13.508899 3.841881 21 C 6.092477 2.198801 1.321991 12.494370 3.526309 22 C 2.315316 6.488854 7.938747 7.763518 4.758422 23 C 7.360702 5.161070 5.025304 14.443276 4.321192 24 C 2.459639 6.863823 8.777049 5.388013 5.521773 25 C 6.526678 1.322102 1.355286 12.090021 4.072603 26 C 3.738958 8.063238 9.888748 4.831451 6.811534 27 C 2.839500 6.681212 8.776649 4.833391 5.579612 28 C 4.876654 8.952096 10.866437 3.508777 7.915595 29 C 4.223781 7.725886 9.861811 3.509797 6.879858 30 C 5.069494 8.800658 10.853558 2.596070 7.944429 31 C 6.473673 9.958467 12.036955 1.157859 9.274121 32 H 3.328333 4.935349 5.914345 10.939695 2.141181 33 H 3.021891 2.719779 4.205536 9.465286 2.158579 34 H 3.983179 3.302077 3.914871 11.045228 2.200462 35 H 2.745695 5.332778 7.092704 9.261789 2.808153 36 H 4.029903 5.488415 6.788944 11.017019 2.767012 37 H 3.216599 6.408053 7.849735 10.085576 3.494075 38 H 3.793332 2.056059 4.155115 9.725355 1.936520 39 H 5.212225 3.584637 4.916228 11.443646 2.722620 40 H 7.580833 5.773861 5.178970 15.045219 4.715652 41 H 7.524697 5.210713 5.614629 13.910551 4.717539 42 H 6.390510 3.226154 2.154151 13.049890 3.916043 43 H 3.357917 7.318843 8.664987 7.727048 5.768923 44 H 7.261558 2.101835 2.150317 12.339798 4.910941 45 H 4.091779 8.458333 10.125559 5.636077 7.098635 46 H 2.465299 5.913410 8.071732 5.653778 4.793354 47 H 5.842046 9.910666 11.762635 3.486958 8.898056 48 H 4.859222 7.871284 10.070751 3.488245 7.212963 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063780 0.000000 15 C 1.507279 2.885026 3.859986 2.489017 0.000000 16 C 3.168956 3.064413 1.393396 3.851135 4.491657 17 C 3.545278 3.662696 1.395439 3.581500 4.887162 18 C 3.670317 4.413645 5.877778 4.268769 2.216170 19 C 4.441951 4.372847 2.449436 4.864482 5.826601 20 C 4.719825 4.818155 2.436562 4.643406 6.142647 21 C 4.797959 2.528503 3.431327 6.004331 5.389252 22 C 3.914220 4.497974 6.158663 4.777200 2.434920 23 C 5.055962 5.075967 2.789396 5.168411 6.510608 24 C 4.938171 5.557768 7.015997 5.309523 3.584436 25 C 5.598198 3.472857 4.011138 6.515062 6.178059 26 C 6.158355 6.705449 8.313996 6.566670 4.720270 27 C 5.220254 5.804136 7.018279 5.359141 4.124489 28 C 7.352380 7.842400 9.418105 7.639653 5.970770 29 C 6.583362 7.084706 8.291892 6.625534 5.510185 30 C 7.534126 8.007035 9.407922 7.664491 6.299917 31 C 8.917967 9.344235 10.716228 8.976301 7.720203 32 H 1.095213 2.810894 2.639345 2.160474 2.117563 33 H 2.858855 1.092818 3.454752 4.184322 2.638501 34 H 2.721006 1.089966 2.898343 4.204259 3.024639 35 H 2.159029 4.166128 3.517005 1.090422 2.733233 36 H 2.170126 4.240026 2.695085 1.092390 3.442963 37 H 2.162588 4.697374 4.012195 1.092042 2.723504 38 H 3.226431 2.446554 2.690523 3.761483 3.748611 39 H 3.728869 3.918105 2.132587 3.568128 4.905854 40 H 5.161322 5.044254 3.425975 5.658807 6.477107 41 H 5.600210 5.738210 3.423518 5.337438 6.997305 42 H 4.941255 2.861602 3.750794 6.231773 5.522244 43 H 4.949314 5.355850 7.154963 5.826333 3.494613 44 H 6.457982 4.455882 4.798664 7.242044 7.036864 45 H 6.334407 6.879502 8.581723 6.861502 4.839892 46 H 4.572994 5.191854 6.164999 4.615442 3.722023 47 H 8.290741 8.752507 10.406918 8.609155 6.866850 48 H 7.054389 7.520085 8.542419 6.965576 6.147720 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629593 6.767126 0.000000 19 C 1.383788 2.789286 7.987246 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398098 4.190176 6.857581 4.126808 4.810237 22 C 6.645751 7.245276 1.368252 8.000834 8.518336 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905311 7.744993 1.475048 9.253369 9.116280 25 C 4.530520 4.160753 7.376264 5.128557 4.793544 26 C 9.120740 9.105974 2.508359 10.482703 10.472962 27 C 8.091322 7.513284 2.483405 9.388936 8.886507 28 C 10.315660 10.099416 3.779041 11.669337 11.478146 29 C 9.414284 8.684330 3.762843 10.693725 10.045169 30 C 10.446914 9.911032 4.266839 11.764987 11.284586 31 C 11.800703 11.136589 5.705033 13.103482 12.499012 32 H 2.764791 3.838777 4.315549 3.982452 4.802755 33 H 4.122620 4.471434 3.646400 5.449180 5.723257 34 H 2.942623 4.212121 4.664351 4.231380 5.212357 35 H 4.562676 3.779960 4.065107 5.580945 4.942154 36 H 3.396561 2.952243 5.333821 4.171877 3.800952 37 H 4.583015 4.585398 4.292707 5.540184 5.537590 38 H 3.965333 2.860467 4.912197 5.016835 4.174286 39 H 3.354143 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651164 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330057 4.696266 7.080718 3.993441 5.207699 43 H 7.560504 8.280080 2.212982 8.906817 9.541343 44 H 5.405000 4.680726 8.118812 5.875287 5.197058 45 H 9.245217 9.498278 2.735607 10.610025 10.839684 46 H 7.320732 6.546662 2.670843 8.573800 7.909272 47 H 11.252721 11.133492 4.656008 12.615137 12.510769 48 H 9.753007 8.767704 4.633070 10.977107 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918250 2.537394 9.766436 0.000000 25 C 2.090236 7.695704 5.221101 8.150206 0.000000 26 C 9.003321 3.025033 11.070237 1.401045 9.316691 27 C 8.078677 3.766080 9.710879 1.400617 7.961614 28 C 10.076479 4.406670 12.172457 2.421670 10.187056 29 C 9.257137 4.947789 10.945544 2.421382 8.959912 30 C 10.190597 5.204649 12.115776 2.791944 10.024450 31 C 11.451384 6.618717 13.392894 4.230155 11.141291 32 H 4.771638 4.231918 4.832361 5.696925 5.925473 33 H 3.247463 3.810816 6.103121 4.673998 3.887818 34 H 2.644020 4.430032 5.190935 5.953035 4.134143 35 H 6.319813 4.864815 5.706894 4.855055 6.508475 36 H 5.987919 5.799209 4.310916 6.371324 6.459726 37 H 6.876794 4.681374 5.933980 5.332511 7.535319 38 H 3.771933 5.618742 5.064298 5.613406 3.253629 39 H 4.686725 7.215968 3.373129 7.353763 4.248605 40 H 4.576607 8.516315 2.162656 9.981164 5.824616 41 H 5.648942 9.387086 2.140922 9.782581 5.311065 42 H 1.081176 6.848200 4.882648 8.256001 3.151150 43 H 7.545274 1.079838 9.791167 2.941997 8.480709 44 H 3.134362 8.546847 5.754871 8.764153 1.080414 45 H 9.151690 2.730042 11.315507 2.161486 9.687250 46 H 7.431327 4.028058 8.798813 2.145880 7.197987 47 H 10.952592 5.071797 13.167731 3.406368 11.125292 48 H 9.584220 5.889887 11.097362 3.406282 9.061031 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806708 6.148982 8.075961 7.527898 8.390401 33 H 5.777814 4.945458 6.873903 6.188666 7.049764 34 H 6.985786 6.416567 8.216167 7.736926 8.546376 35 H 6.174911 4.652145 7.114102 5.834884 6.967769 36 H 7.647721 6.341350 8.703470 7.575770 8.671474 37 H 6.463162 5.534375 7.556049 6.774729 7.691185 38 H 6.953283 5.251537 7.813072 6.339567 7.545562 39 H 8.744626 6.943001 9.630134 8.022096 9.308761 40 H 11.152241 10.223590 12.387285 11.555204 12.571289 41 H 11.163643 9.422908 12.095387 10.502763 11.794628 42 H 9.271258 8.578507 10.424444 9.811985 10.669356 43 H 2.918949 4.303498 4.249723 5.302169 5.278863 44 H 9.937126 8.431483 10.706436 9.320388 10.423683 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374576 3.334599 0.000000 34 H 9.924537 2.566974 1.782948 0.000000 35 H 8.216342 3.061723 4.256667 4.694778 0.000000 36 H 9.955430 2.505352 4.743361 4.526528 1.777876 37 H 9.003779 2.489529 4.906080 4.832812 1.774882 38 H 8.724934 4.038435 2.560076 3.504351 3.444075 39 H 10.465607 4.291179 4.512844 4.671383 3.443190 40 H 13.936272 4.519378 6.127594 4.697639 6.468628 41 H 12.945114 5.776042 6.578452 6.220290 5.492442 42 H 11.977068 4.679780 3.639204 2.536350 6.705820 43 H 6.621332 5.168725 4.626620 5.191917 5.927372 44 H 11.452049 6.865455 4.777049 5.185850 7.122934 45 H 4.587882 6.828352 5.987969 6.993120 6.630843 46 H 4.602632 5.585714 4.437826 5.914378 3.810879 47 H 2.673018 8.952844 7.771400 9.058204 8.129127 48 H 2.673021 8.063393 6.672003 8.275840 6.063515 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955975 4.797243 0.000000 39 H 3.077631 4.621777 2.399861 0.000000 40 H 4.995288 6.212451 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735081 2.503623 4.296627 42 H 6.210637 6.993527 4.582497 5.349873 4.205962 43 H 6.844192 5.659191 6.596706 8.270917 9.355831 44 H 7.145237 8.296225 3.771420 4.611073 6.599775 45 H 7.949078 6.662893 7.476448 9.249023 11.191682 46 H 5.522591 4.943012 4.327306 5.919795 9.460131 47 H 9.684778 8.462164 8.848580 10.690267 13.295991 48 H 7.829832 7.198081 6.429715 8.000173 11.895225 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429063 7.498158 0.000000 44 H 5.515662 4.167306 9.335121 0.000000 45 H 11.601646 9.297519 2.271391 10.386978 0.000000 46 H 8.400220 7.998624 4.771091 7.636574 4.294261 47 H 13.148876 11.253784 4.707462 11.654991 2.462722 48 H 10.447384 10.230014 6.321838 9.306608 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618526 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460522146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000375 -0.000003054 -0.000001849 2 9 0.000000223 -0.000002434 -0.000000612 3 9 -0.000000129 0.000001228 -0.000000309 4 8 -0.000000125 0.000001383 0.000000550 5 7 -0.000000010 -0.000001086 0.000002777 6 7 0.000000089 -0.000000201 -0.000001411 7 7 -0.000000277 0.000000245 0.000003692 8 7 -0.000000160 -0.000001053 0.000004802 9 7 -0.000000182 0.000002766 0.000000069 10 6 0.000000010 -0.000000038 0.000000140 11 6 0.000000130 -0.000000468 -0.000001614 12 6 0.000000053 -0.000001392 0.000001310 13 6 -0.000000060 0.000000358 -0.000000079 14 6 0.000000089 0.000001039 -0.000002823 15 6 0.000000238 -0.000001117 -0.000001596 16 6 0.000000087 -0.000000847 -0.000000299 17 6 -0.000000195 0.000001909 0.000000191 18 6 0.000000092 -0.000001131 -0.000001371 19 6 0.000000065 -0.000000630 -0.000000459 20 6 -0.000000232 0.000002233 0.000000116 21 6 -0.000000044 -0.000002156 0.000003409 22 6 0.000000374 -0.000002789 -0.000001477 23 6 -0.000000007 0.000000961 -0.000000185 24 6 0.000000073 -0.000000253 -0.000001026 25 6 -0.000000384 0.000000043 0.000004733 26 6 0.000000282 -0.000001189 -0.000001213 27 6 -0.000000097 0.000001372 -0.000000532 28 6 0.000000181 -0.000000308 -0.000001176 29 6 -0.000000009 0.000002164 -0.000000106 30 6 0.000000032 0.000001291 -0.000000461 31 6 -0.000000561 0.000001979 0.000000043 32 1 0.000000291 -0.000001408 -0.000002138 33 1 0.000000021 -0.000001411 0.000001545 34 1 0.000000206 -0.000002570 0.000000785 35 1 -0.000000030 0.000001986 -0.000002392 36 1 0.000000065 0.000001495 -0.000002881 37 1 0.000000192 0.000000680 -0.000004033 38 1 -0.000000245 0.000001550 0.000001724 39 1 -0.000000288 0.000002860 0.000000448 40 1 0.000000199 -0.000001610 -0.000000696 41 1 -0.000000333 0.000003431 0.000000296 42 1 0.000000098 -0.000003099 0.000002951 43 1 0.000000444 -0.000003684 -0.000001626 44 1 -0.000000454 0.000001033 0.000005769 45 1 0.000000326 -0.000002415 -0.000001767 46 1 -0.000000180 0.000001980 -0.000000292 47 1 0.000000128 -0.000001026 -0.000001198 48 1 -0.000000363 0.000003386 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005769 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000079 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= 3.05D-11 DEPred=-5.46D-12 R=-5.58D+00 Trust test=-5.58D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.74386214D-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= 2.52095621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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 0.000427 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-8.613053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560104 2.612013 2 9 0 -3.552218 -0.911045 1.745661 3 9 0 -6.943069 -0.983053 -1.477818 4 8 0 -0.785009 0.298134 -1.230221 5 7 0 -2.192995 2.003645 0.779017 6 7 0 1.566535 -1.041455 0.239809 7 7 0 -1.985882 2.739947 -0.332037 8 7 0 -3.815957 3.469112 0.763765 9 7 0 8.688783 0.796561 -1.724867 10 6 0 -1.505403 -0.183543 -0.122283 11 6 0 -0.868993 -1.543426 0.285294 12 6 0 -1.379023 0.831676 1.039061 13 6 0 -2.976901 -0.398789 -0.489385 14 6 0 -0.780937 -2.493032 -0.912048 15 6 0 0.495681 -1.356653 0.897396 16 6 0 -3.934030 -0.757221 0.457707 17 6 0 -3.423577 -0.245655 -1.802503 18 6 0 2.664848 -0.936492 1.069395 19 6 0 -5.270649 -0.959336 0.161956 20 6 0 -4.756595 -0.439917 -2.153065 21 6 0 -3.293493 2.441132 1.410256 22 6 0 2.410088 -1.179579 2.391560 23 6 0 -5.655594 -0.793386 -1.159928 24 6 0 3.969125 -0.574428 0.483274 25 6 0 -2.982720 3.607690 -0.296099 26 6 0 5.153938 -0.668097 1.225144 27 6 0 4.027194 -0.127031 -0.842693 28 6 0 6.370086 -0.314359 0.662813 29 6 0 5.239211 0.227686 -1.415826 30 6 0 6.414220 0.135992 -0.662045 31 6 0 7.674201 0.501938 -1.251096 32 1 0 -1.523717 -1.975474 1.049598 33 1 0 -0.333131 1.138598 1.117551 34 1 0 -1.706404 0.406859 1.987943 35 1 0 -0.117197 -2.072662 -1.668196 36 1 0 -1.769022 -2.648663 -1.351118 37 1 0 -0.384573 -3.459312 -0.593060 38 1 0 -1.019292 1.235609 -1.346953 39 1 0 -2.698130 0.024348 -2.560899 40 1 0 -5.980151 -1.232975 0.932561 41 1 0 -5.100865 -0.322021 -3.173292 42 1 0 -3.660560 1.989037 2.321197 43 1 0 3.088549 -1.148474 3.231068 44 1 0 -3.105060 4.364411 -1.057479 45 1 0 5.132295 -1.031854 2.246741 46 1 0 3.108894 -0.059865 -1.414101 47 1 0 7.285567 -0.389921 1.238597 48 1 0 5.282080 0.576261 -2.441588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733004 4.679089 0.000000 4 O 4.536135 4.239745 6.294796 0.000000 5 N 4.972922 3.358169 6.047881 2.988014 0.000000 6 N 2.561388 5.337249 8.681418 3.079812 4.868002 7 N 5.886499 4.483300 6.304542 2.865533 1.348881 8 N 7.040614 4.496604 5.884326 4.818477 2.186739 9 N 9.346850 12.837545 15.734766 9.499780 11.231188 10 C 3.803247 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349565 2.386458 3.818175 12 C 3.568433 2.873871 6.370756 2.405652 1.450408 13 C 4.986776 2.364070 4.129026 2.416388 2.827550 14 C 3.954438 4.152843 6.369616 2.809246 5.007366 15 C 1.745486 4.159761 7.817687 2.984165 4.305183 16 C 5.219138 1.352134 3.584909 3.725482 3.279760 17 C 6.216639 3.612307 3.610541 2.754135 3.638396 18 C 2.535674 6.253790 9.939947 4.325974 5.685716 19 C 6.529120 2.337404 2.342309 4.862136 4.316477 20 C 7.368811 4.107621 2.351941 4.143653 4.597841 21 C 5.815126 3.378834 5.778011 4.225760 1.341996 22 C 1.715946 6.003198 10.123846 5.050701 5.824224 23 C 7.474331 3.588938 1.339635 4.991889 4.855150 24 C 3.982022 7.633972 11.094541 5.128276 6.686228 25 C 7.007656 4.991199 6.177034 4.081137 2.086264 26 C 4.701166 8.725085 12.399306 6.498731 7.830368 27 C 4.971839 8.047468 11.021925 4.846467 6.772037 28 C 6.076208 9.999035 13.500724 7.426581 8.872035 29 C 6.289647 9.411744 12.242454 6.027490 7.950412 30 C 6.757451 10.306465 13.428884 7.223435 8.924626 31 C 8.191464 11.705108 14.694257 8.461690 10.185188 32 H 2.791069 2.394229 6.061527 3.303417 4.044075 33 H 3.269974 3.867567 7.411385 2.534286 2.078944 34 H 3.209278 2.280920 6.431641 3.349234 2.061067 35 H 4.397438 4.980275 6.914913 2.501693 5.187877 36 H 4.821220 3.973555 5.437009 3.109101 5.134315 37 H 3.894873 4.690123 7.066012 3.832066 5.915817 38 H 5.159938 4.537411 6.326984 0.973331 2.547000 39 H 6.416317 4.488973 4.495267 2.346422 3.915075 40 H 6.945650 2.580626 2.607604 5.831931 4.984158 41 H 8.321792 5.190506 2.589462 4.773545 5.430025 42 H 5.669817 2.958623 5.834440 4.872424 2.128915 43 H 2.452486 6.809008 11.083065 6.082781 6.621414 44 H 7.964781 5.990658 6.595633 4.684772 3.126947 45 H 4.427669 8.699795 12.636817 6.990895 8.064016 46 H 4.900800 7.421524 10.094469 3.914646 6.097366 47 H 6.778662 10.862148 14.497752 8.467743 9.786905 48 H 7.115442 9.888880 12.361819 6.193087 8.263563 6 7 8 9 10 6 N 0.000000 7 N 5.219739 0.000000 8 N 7.042085 2.254249 0.000000 9 N 7.613453 10.939158 13.027061 0.000000 10 C 3.209972 2.970127 4.411987 10.365823 0.000000 11 C 2.487135 4.469432 5.834301 10.043274 1.555769 12 C 3.581025 2.426867 3.601458 10.440366 1.547696 13 C 4.646241 3.295230 4.151512 11.791669 1.531797 14 C 2.990731 5.401146 6.896873 10.057717 2.546040 15 C 1.295568 4.944876 6.472719 8.867892 2.533825 16 C 5.512212 4.080339 4.239045 12.904002 2.561977 17 C 5.450280 3.625335 4.532017 12.157364 2.550763 18 C 1.380407 6.091757 7.842422 6.862883 4.402047 19 C 6.838120 4.971762 4.699941 14.195387 3.854832 20 C 6.787463 4.593966 4.967212 13.508901 3.841881 21 C 6.092473 2.198801 1.321992 12.494340 3.526310 22 C 2.315318 6.488854 7.938746 7.763511 4.758421 23 C 7.360702 5.161069 5.025310 14.443276 4.321192 24 C 2.459640 6.863812 8.777037 5.388012 5.521770 25 C 6.526673 1.322102 1.355286 12.089988 4.072606 26 C 3.738950 8.063287 9.888800 4.831451 6.811547 27 C 2.839512 6.681124 8.776558 4.833390 5.579589 28 C 4.876649 8.952134 10.866476 3.508777 7.915606 29 C 4.223789 7.725802 9.861720 3.509796 6.879838 30 C 5.069495 8.800636 10.853531 2.596069 7.944424 31 C 6.473674 9.958441 12.036923 1.157859 9.274116 32 H 3.328333 4.935354 5.914354 10.939697 2.141182 33 H 3.021886 2.719781 4.205536 9.465266 2.158580 34 H 3.983179 3.302078 3.914871 11.045213 2.200462 35 H 2.745692 5.332777 7.092708 9.261800 2.808154 36 H 4.029901 5.488412 6.788949 11.017029 2.767010 37 H 3.216601 6.408053 7.849740 10.085595 3.494074 38 H 3.793327 2.056060 4.155117 9.725343 1.936520 39 H 5.212223 3.584634 4.916230 11.443647 2.722620 40 H 7.580834 5.773864 5.178981 15.045217 4.715652 41 H 7.524696 5.210710 5.614632 13.910555 4.717539 42 H 6.390507 3.226154 2.154151 13.049862 3.916044 43 H 3.357918 7.318838 8.664980 7.727035 5.768921 44 H 7.261552 2.101835 2.150317 12.339760 4.910945 45 H 4.091762 8.458429 10.125666 5.636078 7.098657 46 H 2.465322 5.913252 8.071576 5.653777 4.793310 47 H 5.842038 9.910738 11.762713 3.486958 8.898075 48 H 4.859235 7.871150 10.070608 3.488244 7.212932 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393397 3.851139 4.491658 17 C 3.545279 3.662694 1.395439 3.581503 4.887163 18 C 3.670316 4.413642 5.877776 4.268767 2.216168 19 C 4.441954 4.372847 2.449437 4.864487 5.826603 20 C 4.719828 4.818154 2.436562 4.643411 6.142648 21 C 4.797962 2.528503 3.431328 6.004333 5.389252 22 C 3.914220 4.497974 6.158663 4.777199 2.434920 23 C 5.055964 5.075966 2.789396 5.168416 6.510610 24 C 4.938171 5.557762 7.015995 5.309524 3.584436 25 C 5.598201 3.472858 4.011142 6.515063 6.178059 26 C 6.158345 6.705485 8.314005 6.566637 4.720263 27 C 5.220266 5.804077 7.018264 5.359188 4.124496 28 C 7.352373 7.842427 9.418113 7.639629 5.970765 29 C 6.583373 7.084652 8.291879 6.625578 5.510190 30 C 7.534129 8.007021 9.407920 7.664500 6.299916 31 C 8.917969 9.344218 10.716225 8.976311 7.720202 32 H 1.095212 2.810897 2.639347 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184321 2.638499 34 H 2.721008 1.089966 2.898341 4.204261 3.024641 35 H 2.159030 4.166128 3.517009 1.090422 2.733231 36 H 2.170125 4.240025 2.695086 1.092390 3.442962 37 H 2.162588 4.697375 4.012196 1.092042 2.723505 38 H 3.226431 2.446555 2.690523 3.761478 3.748609 39 H 3.728870 3.918103 2.132587 3.568128 4.905854 40 H 5.161324 5.044254 3.425975 5.658812 6.477109 41 H 5.600213 5.738208 3.423517 5.337442 6.997306 42 H 4.941259 2.861602 3.750796 6.231777 5.522245 43 H 4.949314 5.355846 7.154962 5.826334 3.494614 44 H 6.457985 4.455883 4.798670 7.242046 7.036864 45 H 6.334386 6.879571 8.581737 6.861436 4.839877 46 H 4.573017 5.191748 6.164971 4.615533 3.722037 47 H 8.290730 8.752556 10.406933 8.609113 6.866843 48 H 7.054407 7.520003 8.542399 6.965645 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767125 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398102 4.190175 6.857577 4.126812 4.810235 22 C 6.645751 7.245277 1.368252 8.000836 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905310 7.744992 1.475048 9.253368 9.116280 25 C 4.530526 4.160754 7.376258 5.128563 4.793545 26 C 9.120749 9.105980 2.508359 10.482710 10.472966 27 C 8.091309 7.513275 2.483405 9.388927 8.886502 28 C 10.315668 10.099423 3.779041 11.669343 11.478152 29 C 9.414272 8.684323 3.762842 10.693717 10.045166 30 C 10.446912 9.911032 4.266837 11.764986 11.284588 31 C 11.800700 11.136589 5.705031 13.103480 12.499013 32 H 2.764794 3.838780 4.315547 3.982455 4.802758 33 H 4.122620 4.471435 3.646395 5.449181 5.723257 34 H 2.942622 4.212118 4.664351 4.231378 5.212354 35 H 4.562681 3.779965 4.065103 5.580951 4.942162 36 H 3.396565 2.952244 5.333818 4.171883 3.800956 37 H 4.583018 4.585400 4.292708 5.540187 5.537593 38 H 3.965334 2.860464 4.912194 5.016835 4.174283 39 H 3.354144 1.083668 6.547044 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330062 4.696266 7.080714 3.993445 5.207698 43 H 7.560504 8.280079 2.212981 8.906818 9.541343 44 H 5.405007 4.680729 8.118806 5.875294 5.197061 45 H 9.245232 9.498286 2.735604 10.610035 10.839687 46 H 7.320707 6.546645 2.670844 8.573783 7.909262 47 H 11.252735 11.133502 4.656008 12.615148 12.510776 48 H 9.752988 8.767692 4.633069 10.977094 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758936 8.821419 0.000000 24 C 7.918239 2.537392 9.766435 0.000000 25 C 2.090236 7.695703 5.221104 8.150195 0.000000 26 C 9.003369 3.025038 11.070241 1.401045 9.316745 27 C 8.078595 3.766071 9.710873 1.400616 7.961520 28 C 10.076515 4.406672 12.172462 2.421670 10.187098 29 C 9.257058 4.947779 10.945540 2.421381 8.959819 30 C 10.190574 5.204643 12.115777 2.791943 10.024424 31 C 11.451357 6.618711 13.392894 4.230153 11.141260 32 H 4.771645 4.231918 4.832364 5.696925 5.925480 33 H 3.247463 3.810813 6.103120 4.673989 3.887820 34 H 2.644019 4.430034 5.190932 5.953031 4.134144 35 H 6.319814 4.864812 5.706901 4.855055 6.508476 36 H 5.987921 5.799208 4.310921 6.371324 6.459727 37 H 6.876796 4.681375 5.933983 5.332517 7.535321 38 H 3.771933 5.618742 5.064296 5.613400 3.253630 39 H 4.686723 7.215967 3.373129 7.353762 4.248605 40 H 4.576613 8.516316 2.162657 9.981163 5.824623 41 H 5.648939 9.387087 2.140922 9.782581 5.311064 42 H 1.081176 6.848200 4.882649 8.255992 3.151150 43 H 7.545269 1.079838 9.791167 2.941991 8.480702 44 H 3.134362 8.546845 5.754876 8.764139 1.080414 45 H 9.151789 2.730056 11.315512 2.161485 9.687356 46 H 7.431187 4.028045 8.798802 2.145881 7.197822 47 H 10.952663 5.071802 13.167739 3.406368 11.125372 48 H 9.584096 5.889875 11.097355 3.406281 9.060883 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438210 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777858 4.945383 6.873936 6.188599 7.049747 34 H 6.985821 6.416517 8.216193 7.736880 8.546365 35 H 6.174876 4.652195 7.114076 5.834930 6.967777 36 H 7.647689 6.341392 8.703446 7.575811 8.671481 37 H 6.463115 5.534447 7.556015 6.774795 7.691200 38 H 6.953312 5.251484 7.813096 6.339520 7.545552 39 H 8.744631 6.942992 9.630140 8.022090 9.308762 40 H 11.152248 10.223580 12.387291 11.555195 12.571288 41 H 11.163646 9.422907 12.095391 10.502763 11.794631 42 H 9.271303 8.578433 10.424478 9.811912 10.669335 43 H 2.918959 4.303479 4.249726 5.302149 5.278851 44 H 9.937180 8.431384 10.706479 9.320288 10.423655 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374556 3.334600 0.000000 34 H 9.924524 2.566979 1.782948 0.000000 35 H 8.216351 3.061723 4.256665 4.694779 0.000000 36 H 9.955439 2.505353 4.743358 4.526528 1.777876 37 H 9.003797 2.489527 4.906079 4.832814 1.774882 38 H 8.724923 4.038435 2.560079 3.504352 3.444071 39 H 10.465607 4.291180 4.512844 4.671380 3.443193 40 H 13.936269 4.519382 6.127594 4.697637 6.468634 41 H 12.945117 5.776045 6.578451 6.220287 5.492449 42 H 11.977043 4.679788 3.639202 2.536350 6.705824 43 H 6.621319 5.168726 4.626613 5.191917 5.927370 44 H 11.452015 6.865462 4.777051 5.185851 7.122935 45 H 4.587883 6.828328 5.988056 6.993188 6.630776 46 H 4.602632 5.585737 4.437692 5.914291 3.810982 47 H 2.673017 8.952831 7.771459 9.058252 8.129082 48 H 2.673021 8.063411 6.671903 8.275769 6.063590 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797239 0.000000 39 H 3.077628 4.621777 2.399858 0.000000 40 H 4.995294 6.212454 5.991679 4.955479 0.000000 41 H 4.453622 6.224436 4.735078 2.503623 4.296628 42 H 6.210641 6.993532 4.582497 5.349872 4.205968 43 H 6.844194 5.659196 6.596702 8.270915 9.355832 44 H 7.145238 8.296227 3.771423 4.611075 6.599783 45 H 7.949015 6.662796 7.476499 9.249028 11.191692 46 H 5.522673 4.943143 4.327202 5.919778 9.460114 47 H 9.684737 8.462102 8.848621 10.690276 13.296002 48 H 7.829898 7.198184 6.429638 8.000162 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429062 7.498154 0.000000 44 H 5.515664 4.167306 9.335113 0.000000 45 H 11.601645 9.297614 2.271431 10.387086 0.000000 46 H 8.400216 7.998498 4.771067 7.636401 4.294261 47 H 13.148881 11.253851 4.707473 11.655074 2.462725 48 H 10.447384 10.229901 6.321812 9.306447 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462933375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003484 -0.000001929 2 9 0.000000448 -0.000002334 -0.000000530 3 9 0.000000062 0.000001270 -0.000000249 4 8 -0.000000357 0.000001703 0.000000652 5 7 -0.000000316 -0.000001259 0.000002498 6 7 -0.000000006 -0.000000331 -0.000000968 7 7 -0.000000135 0.000000131 0.000003532 8 7 -0.000000424 -0.000002002 0.000004653 9 7 -0.000000517 0.000002692 0.000000236 10 6 -0.000000088 0.000000227 -0.000000240 11 6 0.000000252 -0.000000292 -0.000001753 12 6 -0.000000095 -0.000001391 0.000001081 13 6 0.000000018 0.000000309 0.000000277 14 6 0.000000057 0.000000966 -0.000002825 15 6 0.000000093 -0.000000824 -0.000001635 16 6 0.000000211 -0.000000937 -0.000000586 17 6 -0.000000170 0.000001871 0.000000207 18 6 0.000000525 -0.000001184 -0.000001065 19 6 0.000000161 -0.000000586 -0.000000451 20 6 -0.000000114 0.000002189 0.000000075 21 6 0.000000040 -0.000001320 0.000003842 22 6 0.000000273 -0.000002413 -0.000001853 23 6 -0.000000421 0.000000921 -0.000000277 24 6 0.000000239 -0.000000514 -0.000000943 25 6 0.000000246 0.000000174 0.000005096 26 6 0.000000031 -0.000000994 -0.000001544 27 6 0.000000013 0.000001352 -0.000000458 28 6 -0.000000190 -0.000000443 -0.000000853 29 6 -0.000000356 0.000002043 -0.000000180 30 6 -0.000000262 0.000001313 -0.000000454 31 6 0.000000423 0.000002188 -0.000000417 32 1 0.000000136 -0.000001458 -0.000001977 33 1 0.000000049 -0.000001356 0.000001472 34 1 0.000000111 -0.000002565 0.000000889 35 1 -0.000000053 0.000002005 -0.000002328 36 1 -0.000000020 0.000001423 -0.000002954 37 1 0.000000197 0.000000623 -0.000004041 38 1 -0.000000205 0.000001457 0.000001772 39 1 -0.000000329 0.000002905 0.000000444 40 1 0.000000177 -0.000001606 -0.000000751 41 1 -0.000000355 0.000003440 0.000000302 42 1 0.000000086 -0.000003163 0.000002949 43 1 0.000000451 -0.000003724 -0.000001618 44 1 -0.000000518 0.000000994 0.000005712 45 1 0.000000320 -0.000002354 -0.000001542 46 1 -0.000000196 0.000001923 -0.000000312 47 1 0.000000214 -0.000000948 -0.000001146 48 1 -0.000000265 0.000003365 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005712 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000112 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= -3.18D-11 DEPred=-8.61D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.38180280D-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: 0.73190 0.26810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 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3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02234 D103 0.00844 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.883276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560120 2.612008 2 9 0 -3.552213 -0.911046 1.745660 3 9 0 -6.943070 -0.983051 -1.477814 4 8 0 -0.785010 0.298141 -1.230222 5 7 0 -2.192993 2.003644 0.779022 6 7 0 1.566534 -1.041455 0.239808 7 7 0 -1.985878 2.739948 -0.332031 8 7 0 -3.815956 3.469108 0.763770 9 7 0 8.688782 0.796562 -1.724867 10 6 0 -1.505402 -0.183541 -0.122286 11 6 0 -0.868994 -1.543426 0.285288 12 6 0 -1.379021 0.831674 1.039062 13 6 0 -2.976901 -0.398785 -0.489386 14 6 0 -0.780938 -2.493029 -0.912057 15 6 0 0.495681 -1.356656 0.897392 16 6 0 -3.934028 -0.757221 0.457707 17 6 0 -3.423579 -0.245649 -1.802503 18 6 0 2.664848 -0.936496 1.069395 19 6 0 -5.270648 -0.959335 0.161957 20 6 0 -4.756597 -0.439912 -2.153063 21 6 0 -3.293491 2.441130 1.410262 22 6 0 2.410087 -1.179589 2.391559 23 6 0 -5.655595 -0.793384 -1.159925 24 6 0 3.969124 -0.574430 0.483275 25 6 0 -2.982717 3.607690 -0.296092 26 6 0 5.153933 -0.668068 1.225154 27 6 0 4.027197 -0.127060 -0.842702 28 6 0 6.370081 -0.314330 0.662823 29 6 0 5.239214 0.227658 -1.415834 30 6 0 6.414219 0.135993 -0.662045 31 6 0 7.674201 0.501939 -1.251096 32 1 0 -1.523718 -1.975475 1.049591 33 1 0 -0.333129 1.138596 1.117551 34 1 0 -1.706402 0.406855 1.987943 35 1 0 -0.117199 -2.072656 -1.668203 36 1 0 -1.769024 -2.648658 -1.351127 37 1 0 -0.384575 -3.459310 -0.593071 38 1 0 -1.019289 1.235617 -1.346948 39 1 0 -2.698134 0.024356 -2.560899 40 1 0 -5.980148 -1.232976 0.932563 41 1 0 -5.100868 -0.322014 -3.173290 42 1 0 -3.660558 1.989032 2.321201 43 1 0 3.088547 -1.148491 3.231067 44 1 0 -3.105058 4.364412 -1.057471 45 1 0 5.132288 -1.031801 2.246760 46 1 0 3.108900 -0.059916 -1.414116 47 1 0 7.285559 -0.389868 1.238615 48 1 0 5.282086 0.576210 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536141 4.239743 6.294796 0.000000 5 N 4.972927 3.358167 6.047883 2.988012 0.000000 6 N 2.561387 5.337244 8.681417 3.079816 4.868000 7 N 5.886504 4.483298 6.304545 2.865529 1.348881 8 N 7.040620 4.496600 5.884323 4.818472 2.186739 9 N 9.346852 12.837540 15.734766 9.499780 11.231185 10 C 3.803252 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349563 2.386460 3.818173 12 C 3.568439 2.873868 6.370756 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954437 4.152842 6.369614 2.809248 5.007366 15 C 1.745487 4.159756 7.817685 2.984169 4.305182 16 C 5.219136 1.352135 3.584909 3.725481 3.279759 17 C 6.216641 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253785 9.939946 4.325978 5.685715 19 C 6.529117 2.337405 2.342309 4.862135 4.316477 20 C 7.368810 4.107621 2.351941 4.143653 4.597842 21 C 5.815131 3.378832 5.778012 4.225758 1.341996 22 C 1.715946 6.003192 10.123844 5.050705 5.824224 23 C 7.474330 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633966 11.094540 5.128279 6.686226 25 C 7.007661 4.991197 6.177035 4.081131 2.086264 26 C 4.701166 8.725076 12.399304 6.498729 7.830352 27 C 4.971840 8.047466 11.021926 4.846474 6.772049 28 C 6.076209 9.999026 13.500723 7.426579 8.872020 29 C 6.289648 9.411742 12.242455 6.027495 7.950423 30 C 6.757452 10.306459 13.428884 7.223435 8.924623 31 C 8.191466 11.705103 14.694257 8.461691 10.185185 32 H 2.791069 2.394225 6.061522 3.303418 4.044073 33 H 3.269982 3.867564 7.411384 2.534284 2.078943 34 H 3.209282 2.280917 6.431641 3.349234 2.061067 35 H 4.397437 4.980273 6.914912 2.501695 5.187876 36 H 4.821218 3.973556 5.437007 3.109104 5.134315 37 H 3.894869 4.690122 7.066009 3.832068 5.915816 38 H 5.159942 4.537410 6.326989 0.973331 2.546996 39 H 6.416320 4.488973 4.495267 2.346423 3.915076 40 H 6.945646 2.580627 2.607604 5.831931 4.984158 41 H 8.321792 5.190506 2.589462 4.773546 5.430027 42 H 5.669822 2.958621 5.834439 4.872422 2.128915 43 H 2.452486 6.809002 11.083062 6.082786 6.621415 44 H 7.964786 5.990654 6.595633 4.684765 3.126946 45 H 4.427669 8.699784 12.636816 6.990892 8.063989 46 H 4.900801 7.421525 10.094471 3.914659 6.097393 47 H 6.778662 10.862137 14.497749 8.467738 9.786882 48 H 7.115444 9.888880 12.361821 6.193094 8.263583 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613453 10.939154 13.027059 0.000000 10 C 3.209973 2.970124 4.411983 10.365822 0.000000 11 C 2.487135 4.469430 5.834297 10.043273 1.555770 12 C 3.581022 2.426866 3.601457 10.440364 1.547696 13 C 4.646241 3.295229 4.151507 11.791667 1.531796 14 C 2.990733 5.401144 6.896869 10.057717 2.546041 15 C 1.295568 4.944874 6.472717 8.867891 2.533827 16 C 5.512210 4.080339 4.239041 12.903999 2.561977 17 C 5.450282 3.625337 4.532013 12.157364 2.550762 18 C 1.380407 6.091756 7.842421 6.862884 4.402049 19 C 6.838118 4.971764 4.699938 14.195385 3.854831 20 C 6.787465 4.593969 4.967208 13.508902 3.841881 21 C 6.092471 2.198801 1.321991 12.494338 3.526309 22 C 2.315317 6.488853 7.938746 7.763514 4.758422 23 C 7.360702 5.161072 5.025307 14.443276 4.321192 24 C 2.459640 6.863809 8.777035 5.388012 5.521769 25 C 6.526670 1.322102 1.355286 12.089984 4.072603 26 C 3.738951 8.063269 9.888782 4.831451 6.811543 27 C 2.839509 6.681137 8.776572 4.833390 5.579592 28 C 4.876650 8.952117 10.866459 3.508777 7.915601 29 C 4.223787 7.725813 9.861733 3.509796 6.879840 30 C 5.069494 8.800632 10.853529 2.596070 7.944423 31 C 6.473673 9.958438 12.036921 1.157859 9.274115 32 H 3.328333 4.935351 5.914349 10.939697 2.141182 33 H 3.021883 2.719779 4.205535 9.465263 2.158579 34 H 3.983176 3.302077 3.914871 11.045210 2.200462 35 H 2.745695 5.332774 7.092704 9.261799 2.808154 36 H 4.029904 5.488411 6.788945 11.017029 2.767011 37 H 3.216603 6.408051 7.849736 10.085594 3.494075 38 H 3.793328 2.056055 4.155112 9.725340 1.936520 39 H 5.212226 3.584634 4.916225 11.443649 2.722620 40 H 7.580831 5.773865 5.178978 15.045214 4.715651 41 H 7.524699 5.210713 5.614628 13.910557 4.717539 42 H 6.390505 3.226154 2.154151 13.049860 3.916044 43 H 3.357917 7.318839 8.664983 7.727039 5.768923 44 H 7.261550 2.101835 2.150317 12.339758 4.910941 45 H 4.091766 8.458401 10.125636 5.636079 7.098652 46 H 2.465315 5.913283 8.071606 5.653777 4.793318 47 H 5.842039 9.910712 11.762687 3.486958 8.898068 48 H 4.859232 7.871173 10.070632 3.488244 7.212936 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851137 4.491655 17 C 3.545278 3.662695 1.395439 3.581502 4.887163 18 C 3.670316 4.413641 5.877776 4.268769 2.216169 19 C 4.441951 4.372846 2.449436 4.864485 5.826600 20 C 4.719826 4.818154 2.436562 4.643409 6.142647 21 C 4.797961 2.528503 3.431327 6.004332 5.389251 22 C 3.914220 4.497974 6.158663 4.777200 2.434920 23 C 5.055962 5.075966 2.789396 5.168414 6.510608 24 C 4.938171 5.557759 7.015995 5.309526 3.584436 25 C 5.598198 3.472857 4.011139 6.515060 6.178057 26 C 6.158348 6.705472 8.314002 6.566647 4.720265 27 C 5.220262 5.804085 7.018266 5.359178 4.124493 28 C 7.352375 7.842415 9.418110 7.639637 5.970766 29 C 6.583369 7.084659 8.291880 6.625569 5.510188 30 C 7.534127 8.007018 9.407919 7.664500 6.299916 31 C 8.917968 9.344216 10.716224 8.976311 7.720202 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638499 34 H 2.721007 1.089966 2.898341 4.204261 3.024639 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240025 2.695086 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446552 2.690525 3.761481 3.748610 39 H 3.728870 3.918104 2.132587 3.568129 4.905856 40 H 5.161322 5.044253 3.425975 5.658810 6.477105 41 H 5.600211 5.738209 3.423518 5.337441 6.997306 42 H 4.941258 2.861602 3.750795 6.231777 5.522245 43 H 4.949314 5.355848 7.154962 5.826334 3.494614 44 H 6.457982 4.455882 4.798666 7.242042 7.036862 45 H 6.334392 6.879551 8.581733 6.861455 4.839882 46 H 4.573009 5.191768 6.164976 4.615511 3.722032 47 H 8.290733 8.752539 10.406928 8.609126 6.866845 48 H 7.054401 7.520016 8.542402 6.965630 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398102 4.190174 6.857575 4.126812 4.810235 22 C 6.645748 7.245278 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744994 1.475048 9.253366 9.116281 25 C 4.530524 4.160752 7.376257 5.128562 4.793545 26 C 9.120744 9.105980 2.508358 10.482706 10.472966 27 C 8.091309 7.513278 2.483405 9.388927 8.886505 28 C 10.315663 10.099422 3.779040 11.669339 11.478151 29 C 9.414272 8.684326 3.762842 10.693716 10.045168 30 C 10.446909 9.911033 4.266838 11.764984 11.284589 31 C 11.800698 11.136590 5.705032 13.103478 12.499014 32 H 2.764790 3.838777 4.315548 3.982451 4.802754 33 H 4.122619 4.471435 3.646394 5.449180 5.723257 34 H 2.942620 4.212119 4.664348 4.231377 5.212354 35 H 4.562680 3.779965 4.065106 5.580950 4.942161 36 H 3.396565 2.952244 5.333821 4.171882 3.800954 37 H 4.583016 4.585399 4.292710 5.540185 5.537591 38 H 3.965335 2.860470 4.912195 5.016837 4.174289 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330061 4.696265 7.080713 3.993444 5.207698 43 H 7.560501 8.280080 2.212981 8.906814 9.541343 44 H 5.405005 4.680725 8.118805 5.875293 5.197059 45 H 9.245226 9.498286 2.735605 10.610030 10.839688 46 H 7.320710 6.546650 2.670843 8.573785 7.909266 47 H 11.252728 11.133500 4.656008 12.615142 12.510775 48 H 9.752989 8.767696 4.633069 10.977095 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758936 8.821417 0.000000 24 C 7.918237 2.537393 9.766435 0.000000 25 C 2.090236 7.695702 5.221104 8.150192 0.000000 26 C 9.003352 3.025037 11.070240 1.401045 9.316725 27 C 8.078608 3.766073 9.710874 1.400617 7.961535 28 C 10.076499 4.406672 12.172460 2.421670 10.187079 29 C 9.257069 4.947782 10.945541 2.421382 8.959832 30 C 10.190571 5.204645 12.115776 2.791943 10.024421 31 C 11.451355 6.618713 13.392894 4.230154 11.141257 32 H 4.771643 4.231918 4.832360 5.696926 5.925476 33 H 3.247463 3.810815 6.103120 4.673986 3.887818 34 H 2.644020 4.430032 5.190932 5.953028 4.134143 35 H 6.319813 4.864813 5.706900 4.855057 6.508472 36 H 5.987921 5.799209 4.310920 6.371326 6.459724 37 H 6.876796 4.681375 5.933981 5.332518 7.535318 38 H 3.771930 5.618743 5.064301 5.613400 3.253625 39 H 4.686722 7.215971 3.373129 7.353765 4.248602 40 H 4.576612 8.516311 2.162656 9.981160 5.824623 41 H 5.648940 9.387088 2.140922 9.782584 5.311064 42 H 1.081176 6.848200 4.882648 8.255989 3.151150 43 H 7.545270 1.079838 9.791165 2.941993 8.480704 44 H 3.134362 8.546846 5.754875 8.764138 1.080414 45 H 9.151760 2.730053 11.315510 2.161486 9.687325 46 H 7.431214 4.028048 8.798804 2.145881 7.197854 47 H 10.952639 5.071801 13.167736 3.406368 11.125344 48 H 9.584117 5.889879 11.097357 3.406282 9.060908 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148990 8.075956 7.527906 8.390402 33 H 5.777843 4.945394 6.873922 6.188607 7.049744 34 H 6.985807 6.416523 8.216181 7.736885 8.546361 35 H 6.174887 4.652185 7.114085 5.834920 6.967777 36 H 7.647699 6.341383 8.703454 7.575802 8.671481 37 H 6.463130 5.534432 7.556027 6.774782 7.691200 38 H 6.953302 5.251493 7.813086 6.339526 7.545550 39 H 8.744633 6.942997 9.630141 8.022094 9.308764 40 H 11.152242 10.223579 12.387285 11.555194 12.571284 41 H 11.163647 9.422910 12.095392 10.502766 11.794633 42 H 9.271287 8.578445 10.424462 9.811922 10.669332 43 H 2.918957 4.303484 4.249725 5.302155 5.278855 44 H 9.937161 8.431400 10.706461 9.320302 10.423653 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374554 3.334600 0.000000 34 H 9.924521 2.566978 1.782948 0.000000 35 H 8.216351 3.061723 4.256664 4.694779 0.000000 36 H 9.955439 2.505353 4.743359 4.526529 1.777876 37 H 9.003796 2.489528 4.906079 4.832814 1.774882 38 H 8.724921 4.038435 2.560075 3.504350 3.444074 39 H 10.465610 4.291178 4.512845 4.671381 3.443195 40 H 13.936267 4.519377 6.127593 4.697636 6.468633 41 H 12.945119 5.776041 6.578452 6.220288 5.492449 42 H 11.977041 4.679786 3.639203 2.536351 6.705823 43 H 6.621323 5.168726 4.626616 5.191915 5.927372 44 H 11.452013 6.865458 4.777049 5.185850 7.122931 45 H 4.587883 6.828335 5.988031 6.993168 6.630795 46 H 4.602632 5.585730 4.437717 5.914306 3.810958 47 H 2.673017 8.952835 7.771439 9.058234 8.129096 48 H 2.673021 8.063405 6.671919 8.275779 6.063573 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955972 4.797242 0.000000 39 H 3.077628 4.621778 2.399864 0.000000 40 H 4.995293 6.212452 5.991681 4.955479 0.000000 41 H 4.453620 6.224434 4.735085 2.503623 4.296627 42 H 6.210641 6.993531 4.582494 5.349871 4.205966 43 H 6.844194 5.659195 6.596704 8.270919 9.355826 44 H 7.145234 8.296223 3.771417 4.611070 6.599782 45 H 7.949033 6.662824 7.476485 9.249030 11.191685 46 H 5.522653 4.943113 4.327224 5.919785 9.460115 47 H 9.684749 8.462121 8.848607 10.690276 13.295995 48 H 7.829883 7.198162 6.429651 8.000167 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132280 0.000000 43 H 10.429063 7.498154 0.000000 44 H 5.515662 4.167306 9.335116 0.000000 45 H 11.601648 9.297586 2.271421 10.387056 0.000000 46 H 8.400219 7.998522 4.771073 7.636436 4.294261 47 H 13.148882 11.253827 4.707471 11.655047 2.462724 48 H 10.447387 10.229920 6.321819 9.306475 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464877128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3438 3142. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 912. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000412 -0.000003025 -0.000001919 2 9 0.000000228 -0.000002415 -0.000000609 3 9 -0.000000124 0.000001246 -0.000000289 4 8 -0.000000095 0.000001297 0.000000557 5 7 -0.000000194 -0.000001154 0.000003050 6 7 0.000000089 -0.000000140 -0.000001392 7 7 -0.000000251 0.000000168 0.000003634 8 7 -0.000000092 -0.000001242 0.000004721 9 7 -0.000000230 0.000002732 0.000000109 10 6 -0.000000021 0.000000006 0.000000053 11 6 0.000000136 -0.000000447 -0.000001692 12 6 0.000000171 -0.000001379 0.000001340 13 6 -0.000000005 0.000000336 -0.000000134 14 6 0.000000092 0.000001025 -0.000002810 15 6 0.000000167 -0.000001151 -0.000001471 16 6 0.000000046 -0.000000890 -0.000000363 17 6 -0.000000125 0.000001882 0.000000276 18 6 0.000000107 -0.000001061 -0.000001333 19 6 0.000000140 -0.000000617 -0.000000389 20 6 -0.000000243 0.000002222 0.000000124 21 6 0.000000019 -0.000001994 0.000003306 22 6 0.000000334 -0.000002838 -0.000001531 23 6 -0.000000048 0.000000939 -0.000000246 24 6 0.000000109 -0.000000302 -0.000001064 25 6 -0.000000552 0.000000294 0.000004901 26 6 0.000000246 -0.000001113 -0.000001237 27 6 -0.000000064 0.000001310 -0.000000562 28 6 0.000000130 -0.000000352 -0.000001047 29 6 -0.000000111 0.000002131 -0.000000160 30 6 -0.000000084 0.000001275 -0.000000454 31 6 -0.000000303 0.000002075 -0.000000095 32 1 0.000000282 -0.000001373 -0.000002118 33 1 0.000000075 -0.000001429 0.000001559 34 1 0.000000201 -0.000002531 0.000000760 35 1 -0.000000040 0.000001993 -0.000002388 36 1 0.000000052 0.000001479 -0.000002899 37 1 0.000000191 0.000000664 -0.000004032 38 1 -0.000000318 0.000001524 0.000001722 39 1 -0.000000294 0.000002893 0.000000446 40 1 0.000000177 -0.000001607 -0.000000725 41 1 -0.000000341 0.000003437 0.000000291 42 1 0.000000135 -0.000003107 0.000002872 43 1 0.000000445 -0.000003737 -0.000001602 44 1 -0.000000424 0.000001005 0.000005759 45 1 0.000000327 -0.000002369 -0.000001713 46 1 -0.000000164 0.000001972 -0.000000275 47 1 0.000000148 -0.000001000 -0.000001187 48 1 -0.000000338 0.000003368 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005759 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000048 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= 9.09D-13 DEPred=-1.88D-11 R=-4.83D-02 Trust test=-4.83D-02 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.84911200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095626D-03 Skip linear search -- no minimum in search direction. 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 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54902 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 -0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.544402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560105 2.612014 2 9 0 -3.552216 -0.911035 1.745663 3 9 0 -6.943069 -0.983057 -1.477814 4 8 0 -0.785009 0.298133 -1.230224 5 7 0 -2.192995 2.003647 0.779013 6 7 0 1.566534 -1.041453 0.239811 7 7 0 -1.985883 2.739947 -0.332043 8 7 0 -3.815959 3.469110 0.763758 9 7 0 8.688783 0.796562 -1.724865 10 6 0 -1.505402 -0.183542 -0.122285 11 6 0 -0.868993 -1.543425 0.285295 12 6 0 -1.379022 0.831679 1.039057 13 6 0 -2.976901 -0.398789 -0.489385 14 6 0 -0.780938 -2.493034 -0.912045 15 6 0 0.495681 -1.356651 0.897398 16 6 0 -3.934029 -0.757218 0.457709 17 6 0 -3.423577 -0.245660 -1.802504 18 6 0 2.664848 -0.936492 1.069397 19 6 0 -5.270649 -0.959333 0.161959 20 6 0 -4.756595 -0.439924 -2.153064 21 6 0 -3.293493 2.441134 1.410251 22 6 0 2.410089 -1.179580 2.391561 23 6 0 -5.655594 -0.793390 -1.159925 24 6 0 3.969125 -0.574428 0.483275 25 6 0 -2.982722 3.607688 -0.296106 26 6 0 5.153940 -0.668115 1.225139 27 6 0 4.027192 -0.127011 -0.842686 28 6 0 6.370088 -0.314377 0.662808 29 6 0 5.239208 0.227707 -1.415818 30 6 0 6.414220 0.135994 -0.662043 31 6 0 7.674201 0.501940 -1.251094 32 1 0 -1.523717 -1.975471 1.049600 33 1 0 -0.333130 1.138601 1.117545 34 1 0 -1.706401 0.406864 1.987941 35 1 0 -0.117199 -2.072665 -1.668194 36 1 0 -1.769024 -2.648665 -1.351113 37 1 0 -0.384574 -3.459313 -0.593054 38 1 0 -1.019293 1.235608 -1.346957 39 1 0 -2.698131 0.024340 -2.560900 40 1 0 -5.980150 -1.232969 0.932565 41 1 0 -5.100865 -0.322032 -3.173291 42 1 0 -3.660559 1.989039 2.321193 43 1 0 3.088550 -1.148476 3.231068 44 1 0 -3.105064 4.364407 -1.057488 45 1 0 5.132299 -1.031889 2.246730 46 1 0 3.108890 -0.059830 -1.414088 47 1 0 7.285571 -0.389954 1.238587 48 1 0 5.282075 0.576297 -2.441575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536139 4.239744 6.294796 0.000000 5 N 4.972926 3.358164 6.047882 2.988015 0.000000 6 N 2.561388 5.337247 8.681417 3.079813 4.868001 7 N 5.886504 4.483295 6.304542 2.865533 1.348881 8 N 7.040618 4.496595 5.884323 4.818476 2.186739 9 N 9.346850 12.837543 15.734767 9.499781 11.231186 10 C 3.803250 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119660 6.349564 2.386459 3.818174 12 C 3.568438 2.873868 6.370756 2.405652 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954437 4.152844 6.369615 2.809247 5.007366 15 C 1.745486 4.159760 7.817686 2.984167 4.305183 16 C 5.219138 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253789 9.939946 4.325976 5.685717 19 C 6.529120 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143652 4.597843 21 C 5.815129 3.378827 5.778011 4.225760 1.341996 22 C 1.715946 6.003198 10.123846 5.050705 5.824228 23 C 7.474331 3.588939 1.339634 4.991889 4.855150 24 C 3.982022 7.633970 11.094540 5.128278 6.686228 25 C 7.007661 4.991193 6.177032 4.081136 2.086264 26 C 4.701166 8.725085 12.399306 6.498736 7.830377 27 C 4.971838 8.047463 11.021925 4.846464 6.772025 28 C 6.076208 9.999035 13.500725 7.426585 8.872042 29 C 6.289646 9.411739 12.242454 6.027487 7.950402 30 C 6.757451 10.306463 13.428884 7.223436 8.924624 31 C 8.191464 11.705106 14.694258 8.461691 10.185186 32 H 2.791069 2.394229 6.061525 3.303417 4.044073 33 H 3.269981 3.867565 7.411385 2.534285 2.078944 34 H 3.209280 2.280919 6.431643 3.349234 2.061067 35 H 4.397437 4.980276 6.914911 2.501694 5.187877 36 H 4.821218 3.973557 5.437007 3.109103 5.134316 37 H 3.894870 4.690125 7.066010 3.832067 5.915816 38 H 5.159942 4.537409 6.326984 0.973331 2.547000 39 H 6.416318 4.488973 4.495267 2.346422 3.915078 40 H 6.945649 2.580626 2.607604 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773545 5.430028 42 H 5.669819 2.958616 5.834440 4.872424 2.128915 43 H 2.452486 6.809008 11.083065 6.082785 6.621418 44 H 7.964786 5.990651 6.595630 4.684771 3.126947 45 H 4.427670 8.699797 12.636817 6.990902 8.064031 46 H 4.900799 7.421517 10.094468 3.914638 6.097344 47 H 6.778662 10.862149 14.497752 8.467748 9.786917 48 H 7.115442 9.888874 12.361819 6.193082 8.263545 6 7 8 9 10 6 N 0.000000 7 N 5.219739 0.000000 8 N 7.042083 2.254249 0.000000 9 N 7.613453 10.939158 13.027061 0.000000 10 C 3.209972 2.970126 4.411985 10.365823 0.000000 11 C 2.487135 4.469432 5.834298 10.043275 1.555769 12 C 3.581022 2.426867 3.601457 10.440363 1.547696 13 C 4.646240 3.295229 4.151509 11.791668 1.531797 14 C 2.990733 5.401146 6.896871 10.057720 2.546040 15 C 1.295568 4.944877 6.472718 8.867892 2.533826 16 C 5.512211 4.080337 4.239039 12.904001 2.561977 17 C 5.450279 3.625337 4.532017 12.157365 2.550762 18 C 1.380407 6.091760 7.842424 6.862883 4.402048 19 C 6.838119 4.971760 4.699935 14.195387 3.854832 20 C 6.787463 4.593968 4.967211 13.508902 3.841881 21 C 6.092471 2.198801 1.321991 12.494339 3.526309 22 C 2.315318 6.488858 7.938749 7.763511 4.758423 23 C 7.360702 5.161069 5.025307 14.443277 4.321192 24 C 2.459640 6.863814 8.777038 5.388012 5.521770 25 C 6.526673 1.322102 1.355286 12.089988 4.072605 26 C 3.738948 8.063298 9.888812 4.831451 6.811550 27 C 2.839514 6.681113 8.776546 4.833390 5.579585 28 C 4.876648 8.952144 10.866486 3.508777 7.915608 29 C 4.223791 7.725792 9.861709 3.509796 6.879835 30 C 5.069495 8.800636 10.853531 2.596069 7.944423 31 C 6.473674 9.958441 12.036923 1.157859 9.274115 32 H 3.328333 4.935352 5.914350 10.939698 2.141182 33 H 3.021883 2.719781 4.205536 9.465262 2.158579 34 H 3.983175 3.302077 3.914871 11.045209 2.200462 35 H 2.745694 5.332777 7.092706 9.261803 2.808154 36 H 4.029903 5.488413 6.788946 11.017032 2.767010 37 H 3.216603 6.408053 7.849738 10.085598 3.494074 38 H 3.793328 2.056060 4.155116 9.725343 1.936520 39 H 5.212223 3.584637 4.916231 11.443648 2.722620 40 H 7.580833 5.773861 5.178974 15.045216 4.715652 41 H 7.524696 5.210712 5.614632 13.910557 4.717539 42 H 6.390504 3.226153 2.154150 13.049859 3.916043 43 H 3.357917 7.318843 8.664985 7.727034 5.768923 44 H 7.261552 2.101835 2.150317 12.339762 4.910944 45 H 4.091760 8.458447 10.125686 5.636079 7.098662 46 H 2.465324 5.913229 8.071552 5.653777 4.793303 47 H 5.842036 9.910752 11.762730 3.486957 8.898078 48 H 4.859237 7.871132 10.070588 3.488244 7.212927 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393396 3.851139 4.491657 17 C 3.545278 3.662695 1.395439 3.581501 4.887162 18 C 3.670316 4.413642 5.877776 4.268767 2.216169 19 C 4.441953 4.372847 2.449437 4.864486 5.826602 20 C 4.719826 4.818155 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431327 6.004332 5.389251 22 C 3.914220 4.497976 6.158664 4.777198 2.434920 23 C 5.055963 5.075967 2.789396 5.168414 6.510609 24 C 4.938171 5.557760 7.015995 5.309525 3.584436 25 C 5.598200 3.472858 4.011141 6.515063 6.178059 26 C 6.158344 6.705490 8.314006 6.566632 4.720262 27 C 5.220268 5.804066 7.018261 5.359196 4.124497 28 C 7.352372 7.842430 9.418114 7.639626 5.970764 29 C 6.583374 7.084643 8.291877 6.625585 5.510191 30 C 7.534129 8.007018 9.407920 7.664501 6.299916 31 C 8.917969 9.344216 10.716225 8.976313 7.720202 32 H 1.095212 2.810896 2.639345 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184321 2.638499 34 H 2.721007 1.089966 2.898343 4.204260 3.024638 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170125 4.240025 2.695085 1.092390 3.442962 37 H 2.162588 4.697375 4.012195 1.092042 2.723505 38 H 3.226431 2.446554 2.690522 3.761479 3.748610 39 H 3.728868 3.918104 2.132587 3.568126 4.905853 40 H 5.161324 5.044254 3.425975 5.658812 6.477108 41 H 5.600211 5.738210 3.423517 5.337439 6.997305 42 H 4.941257 2.861602 3.750795 6.231776 5.522244 43 H 4.949315 5.355850 7.154963 5.826333 3.494614 44 H 6.457984 4.455883 4.798667 7.242045 7.036864 45 H 6.334383 6.879582 8.581740 6.861426 4.839875 46 H 4.573020 5.191730 6.164966 4.615548 3.722038 47 H 8.290729 8.752563 10.406935 8.609107 6.866842 48 H 7.054409 7.519989 8.542395 6.965657 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767125 0.000000 19 C 1.383788 2.789286 7.987245 0.000000 20 C 2.755617 1.391965 8.106087 2.427626 0.000000 21 C 3.398099 4.190176 6.857577 4.126809 4.810237 22 C 6.645751 7.245278 1.368252 8.000835 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905309 7.744993 1.475048 9.253367 9.116280 25 C 4.530522 4.160755 7.376261 5.128559 4.793546 26 C 9.120750 9.105981 2.508358 10.482710 10.472967 27 C 8.091306 7.513274 2.483405 9.388925 8.886502 28 C 10.315668 10.099424 3.779040 11.669343 11.478152 29 C 9.414269 8.684322 3.762842 10.693715 10.045165 30 C 10.446910 9.911032 4.266837 11.764985 11.284588 31 C 11.800699 11.136590 5.705031 13.103480 12.499014 32 H 2.764793 3.838777 4.315547 3.982454 4.802756 33 H 4.122620 4.471435 3.646396 5.449181 5.723257 34 H 2.942622 4.212120 4.664349 4.231379 5.212356 35 H 4.562681 3.779963 4.065105 5.580951 4.942159 36 H 3.396566 2.952242 5.333819 4.171883 3.800953 37 H 4.583018 4.585398 4.292708 5.540187 5.537591 38 H 3.965333 2.860465 4.912197 5.016834 4.174283 39 H 3.354143 1.083668 6.547045 3.872909 2.149220 40 H 2.153703 3.871879 8.651163 1.082637 3.412787 41 H 3.838627 2.167530 8.870415 3.399835 1.083183 42 H 3.330059 4.696267 7.080713 3.993443 5.207700 43 H 7.560505 8.280080 2.212981 8.906818 9.541343 44 H 5.405003 4.680729 8.118809 5.875289 5.197061 45 H 9.245234 9.498288 2.735604 10.610035 10.839688 46 H 7.320702 6.546642 2.670844 8.573779 7.909261 47 H 11.252737 11.133504 4.656008 12.615149 12.510778 48 H 9.752984 8.767691 4.633069 10.977091 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758936 8.821419 0.000000 24 C 7.918239 2.537392 9.766435 0.000000 25 C 2.090236 7.695707 5.221102 8.150197 0.000000 26 C 9.003378 3.025039 11.070242 1.401045 9.316757 27 C 8.078583 3.766069 9.710872 1.400616 7.961508 28 C 10.076523 4.406672 12.172462 2.421670 10.187108 29 C 9.257046 4.947778 10.945539 2.421381 8.959808 30 C 10.190572 5.204643 12.115777 2.791943 10.024425 31 C 11.451355 6.618711 13.392894 4.230153 11.141261 32 H 4.771642 4.231918 4.832362 5.696925 5.925478 33 H 3.247463 3.810818 6.103121 4.673987 3.887819 34 H 2.644019 4.430034 5.190934 5.953028 4.134144 35 H 6.319814 4.864812 5.706899 4.855057 6.508476 36 H 5.987920 5.799207 4.310919 6.371326 6.459726 37 H 6.876795 4.681373 5.933982 5.332517 7.535321 38 H 3.771933 5.618746 5.064296 5.613402 3.253630 39 H 4.686725 7.215969 3.373129 7.353763 4.248608 40 H 4.576608 8.516315 2.162656 9.981162 5.824618 41 H 5.648942 9.387087 2.140922 9.782582 5.311066 42 H 1.081176 6.848202 4.882649 8.255990 3.151150 43 H 7.545273 1.079838 9.791168 2.941991 8.480708 44 H 3.134362 8.546851 5.754873 8.764143 1.080414 45 H 9.151806 2.730058 11.315512 2.161485 9.687376 46 H 7.431165 4.028043 8.798800 2.145881 7.197799 47 H 10.952676 5.071803 13.167740 3.406368 11.125389 48 H 9.584078 5.889874 11.097354 3.406282 9.060863 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806695 6.148995 8.075952 7.527911 8.390403 33 H 5.777866 4.945369 6.873941 6.188587 7.049743 34 H 6.985823 6.416506 8.216194 7.736870 8.546360 35 H 6.174872 4.652204 7.114073 5.834938 6.967779 36 H 7.647685 6.341400 8.703443 7.575818 8.671483 37 H 6.463107 5.534459 7.556009 6.774805 7.691202 38 H 6.953319 5.251478 7.813102 6.339514 7.545553 39 H 8.744633 6.942992 9.630142 8.022090 9.308763 40 H 11.152247 10.223578 12.387291 11.555193 12.571286 41 H 11.163646 9.422907 12.095391 10.502764 11.794632 42 H 9.271310 8.578421 10.424483 9.811901 10.669332 43 H 2.918961 4.303477 4.249727 5.302147 5.278851 44 H 9.937194 8.431373 10.706491 9.320278 10.423657 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374553 3.334600 0.000000 34 H 9.924519 2.566978 1.782948 0.000000 35 H 8.216354 3.061723 4.256665 4.694779 0.000000 36 H 9.955441 2.505353 4.743359 4.526529 1.777876 37 H 9.003799 2.489528 4.906079 4.832813 1.774882 38 H 8.724924 4.038435 2.560078 3.504351 3.444072 39 H 10.465609 4.291178 4.512845 4.671382 3.443191 40 H 13.936269 4.519380 6.127594 4.697638 6.468634 41 H 12.945119 5.776042 6.578452 6.220289 5.492446 42 H 11.977040 4.679784 3.639203 2.536350 6.705822 43 H 6.621318 5.168726 4.626618 5.191917 5.927370 44 H 11.452017 6.865460 4.777051 5.185851 7.122935 45 H 4.587883 6.828325 5.988071 6.993196 6.630767 46 H 4.602632 5.585740 4.437668 5.914273 3.811000 47 H 2.673017 8.952829 7.771469 9.058256 8.129077 48 H 2.673021 8.063413 6.671884 8.275755 6.063603 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797241 0.000000 39 H 3.077626 4.621775 2.399859 0.000000 40 H 4.995294 6.212454 5.991677 4.955479 0.000000 41 H 4.453619 6.224433 4.735079 2.503623 4.296628 42 H 6.210640 6.993530 4.582496 5.349874 4.205964 43 H 6.844193 5.659193 6.596707 8.270918 9.355831 44 H 7.145237 8.296226 3.771422 4.611077 6.599777 45 H 7.949006 6.662781 7.476510 9.249030 11.191693 46 H 5.522687 4.943164 4.327188 5.919776 9.460110 47 H 9.684731 8.462092 8.848630 10.690278 13.296002 48 H 7.829909 7.198200 6.429628 8.000162 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429063 7.498156 0.000000 44 H 5.515665 4.167305 9.335120 0.000000 45 H 11.601646 9.297629 2.271436 10.387109 0.000000 46 H 8.400215 7.998476 4.771063 7.636378 4.294261 47 H 13.148882 11.253862 4.707475 11.655094 2.462725 48 H 10.447385 10.229883 6.321810 9.306427 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893480 0.0618528 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463976375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2841 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000501 -0.000003410 -0.000001895 2 9 0.000000353 -0.000002398 -0.000000618 3 9 0.000000012 0.000001252 -0.000000267 4 8 -0.000000228 0.000001647 0.000000624 5 7 -0.000000160 -0.000001135 0.000002302 6 7 0.000000121 -0.000000247 -0.000001155 7 7 -0.000000162 0.000000269 0.000003650 8 7 -0.000000395 -0.000001459 0.000004761 9 7 -0.000000370 0.000002727 0.000000161 10 6 -0.000000065 0.000000193 -0.000000120 11 6 0.000000167 -0.000000339 -0.000001727 12 6 -0.000000023 -0.000001375 0.000001198 13 6 -0.000000017 0.000000328 0.000000213 14 6 0.000000092 0.000000958 -0.000002835 15 6 0.000000140 -0.000000917 -0.000001571 16 6 0.000000129 -0.000000896 -0.000000404 17 6 -0.000000188 0.000001894 0.000000154 18 6 0.000000378 -0.000001170 -0.000001199 19 6 0.000000162 -0.000000605 -0.000000442 20 6 -0.000000192 0.000002200 0.000000084 21 6 -0.000000035 -0.000001724 0.000003803 22 6 0.000000334 -0.000002527 -0.000001756 23 6 -0.000000297 0.000000940 -0.000000262 24 6 0.000000177 -0.000000423 -0.000000935 25 6 0.000000124 -0.000000167 0.000004909 26 6 0.000000039 -0.000001045 -0.000001430 27 6 -0.000000059 0.000001285 -0.000000425 28 6 -0.000000070 -0.000000397 -0.000000858 29 6 -0.000000252 0.000002068 -0.000000210 30 6 -0.000000131 0.000001313 -0.000000489 31 6 0.000000070 0.000002114 -0.000000247 32 1 0.000000167 -0.000001441 -0.000002009 33 1 0.000000021 -0.000001385 0.000001495 34 1 0.000000150 -0.000002590 0.000000865 35 1 -0.000000045 0.000002006 -0.000002347 36 1 0.000000016 0.000001455 -0.000002919 37 1 0.000000193 0.000000656 -0.000004032 38 1 -0.000000213 0.000001476 0.000001751 39 1 -0.000000310 0.000002886 0.000000439 40 1 0.000000180 -0.000001608 -0.000000734 41 1 -0.000000343 0.000003438 0.000000301 42 1 0.000000043 -0.000003170 0.000003014 43 1 0.000000421 -0.000003712 -0.000001630 44 1 -0.000000496 0.000001032 0.000005728 45 1 0.000000333 -0.000002315 -0.000001653 46 1 -0.000000174 0.000001916 -0.000000320 47 1 0.000000192 -0.000000940 -0.000001160 48 1 -0.000000293 0.000003343 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005728 RMS 0.000001585 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 0.000000078 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.36D-11 DEPred=-1.54D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.06795941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54902 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 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 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.305198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560132 2.612005 2 9 0 -3.552210 -0.911043 1.745660 3 9 0 -6.943071 -0.983051 -1.477810 4 8 0 -0.785010 0.298143 -1.230225 5 7 0 -2.192991 2.003644 0.779021 6 7 0 1.566534 -1.041454 0.239808 7 7 0 -1.985877 2.739948 -0.332032 8 7 0 -3.815955 3.469107 0.763770 9 7 0 8.688781 0.796566 -1.724864 10 6 0 -1.505402 -0.183539 -0.122288 11 6 0 -0.868994 -1.543425 0.285285 12 6 0 -1.379019 0.831675 1.039060 13 6 0 -2.976901 -0.398784 -0.489386 14 6 0 -0.780940 -2.493028 -0.912059 15 6 0 0.495680 -1.356658 0.897390 16 6 0 -3.934027 -0.757219 0.457708 17 6 0 -3.423580 -0.245649 -1.802503 18 6 0 2.664848 -0.936499 1.069395 19 6 0 -5.270647 -0.959334 0.161960 20 6 0 -4.756599 -0.439912 -2.153062 21 6 0 -3.293488 2.441130 1.410262 22 6 0 2.410087 -1.179598 2.391557 23 6 0 -5.655595 -0.793383 -1.159923 24 6 0 3.969124 -0.574430 0.483276 25 6 0 -2.982717 3.607689 -0.296093 26 6 0 5.153932 -0.668062 1.225157 27 6 0 4.027198 -0.127065 -0.842703 28 6 0 6.370080 -0.314323 0.662827 29 6 0 5.239214 0.227653 -1.415835 30 6 0 6.414219 0.135994 -0.662043 31 6 0 7.674200 0.501942 -1.251094 32 1 0 -1.523720 -1.975474 1.049588 33 1 0 -0.333127 1.138596 1.117547 34 1 0 -1.706398 0.406855 1.987942 35 1 0 -0.117200 -2.072656 -1.668205 36 1 0 -1.769026 -2.648657 -1.351129 37 1 0 -0.384577 -3.459309 -0.593073 38 1 0 -1.019289 1.235619 -1.346949 39 1 0 -2.698136 0.024356 -2.560900 40 1 0 -5.980146 -1.232974 0.932566 41 1 0 -5.100871 -0.322015 -3.173288 42 1 0 -3.660555 1.989033 2.321202 43 1 0 3.088547 -1.148504 3.231066 44 1 0 -3.105060 4.364410 -1.057473 45 1 0 5.132286 -1.031789 2.246765 46 1 0 3.108901 -0.059927 -1.414119 47 1 0 7.285557 -0.389855 1.238621 48 1 0 5.282087 0.576201 -2.441606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536147 4.239742 6.294797 0.000000 5 N 4.972935 3.358164 6.047883 2.988011 0.000000 6 N 2.561387 5.337241 8.681417 3.079817 4.867998 7 N 5.886511 4.483296 6.304546 2.865527 1.348881 8 N 7.040627 4.496596 5.884321 4.818470 2.186738 9 N 9.346852 12.837536 15.734766 9.499780 11.231182 10 C 3.803256 2.864946 5.660822 1.406593 2.463515 11 C 2.835445 3.119655 6.349562 2.386461 3.818172 12 C 3.568446 2.873866 6.370756 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827548 14 C 3.954434 4.152841 6.369613 2.809249 5.007365 15 C 1.745487 4.159754 7.817684 2.984171 4.305182 16 C 5.219136 1.352135 3.584909 3.725481 3.279758 17 C 6.216643 3.612307 3.610541 2.754136 3.638397 18 C 2.535675 6.253782 9.939946 4.325981 5.685715 19 C 6.529116 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143654 4.597843 21 C 5.815138 3.378830 5.778012 4.225757 1.341996 22 C 1.715946 6.003190 10.123843 5.050709 5.824228 23 C 7.474329 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633963 11.094540 5.128280 6.686224 25 C 7.007669 4.991194 6.177034 4.081128 2.086263 26 C 4.701166 8.725072 12.399304 6.498730 7.830347 27 C 4.971840 8.047464 11.021927 4.846475 6.772050 28 C 6.076209 9.999022 13.500722 7.426579 8.872015 29 C 6.289649 9.411739 12.242456 6.027496 7.950423 30 C 6.757452 10.306456 13.428884 7.223436 8.924620 31 C 8.191466 11.705099 14.694258 8.461691 10.185182 32 H 2.791068 2.394223 6.061519 3.303418 4.044071 33 H 3.269993 3.867563 7.411385 2.534283 2.078943 34 H 3.209287 2.280916 6.431642 3.349234 2.061067 35 H 4.397435 4.980273 6.914912 2.501697 5.187875 36 H 4.821216 3.973556 5.437006 3.109105 5.134315 37 H 3.894863 4.690121 7.066008 3.832070 5.915815 38 H 5.159948 4.537409 6.326991 0.973331 2.546996 39 H 6.416323 4.488972 4.495267 2.346424 3.915076 40 H 6.945644 2.580627 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773546 5.430028 42 H 5.669827 2.958619 5.834440 4.872422 2.128915 43 H 2.452486 6.808999 11.083061 6.082791 6.621420 44 H 7.964794 5.990651 6.595631 4.684762 3.126946 45 H 4.427669 8.699780 12.636815 6.990892 8.063983 46 H 4.900802 7.421523 10.094472 3.914662 6.097397 47 H 6.778662 10.862132 14.497749 8.467738 9.786876 48 H 7.115445 9.888877 12.361822 6.193095 8.263584 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042079 2.254249 0.000000 9 N 7.613452 10.939152 13.027057 0.000000 10 C 3.209972 2.970123 4.411981 10.365820 0.000000 11 C 2.487135 4.469429 5.834295 10.043273 1.555770 12 C 3.581019 2.426866 3.601456 10.440360 1.547695 13 C 4.646240 3.295228 4.151504 11.791667 1.531796 14 C 2.990735 5.401144 6.896867 10.057718 2.546041 15 C 1.295568 4.944875 6.472716 8.867891 2.533827 16 C 5.512208 4.080338 4.239038 12.903997 2.561976 17 C 5.450282 3.625337 4.532011 12.157365 2.550763 18 C 1.380407 6.091757 7.842421 6.862884 4.402049 19 C 6.838117 4.971763 4.699935 14.195384 3.854831 20 C 6.787465 4.593970 4.967207 13.508903 3.841881 21 C 6.092468 2.198801 1.321991 12.494334 3.526308 22 C 2.315317 6.488858 7.938749 7.763514 4.758424 23 C 7.360702 5.161072 5.025305 14.443276 4.321192 24 C 2.459639 6.863809 8.777034 5.388012 5.521769 25 C 6.526668 1.322102 1.355286 12.089982 4.072601 26 C 3.738952 8.063265 9.888777 4.831451 6.811542 27 C 2.839507 6.681140 8.776574 4.833390 5.579592 28 C 4.876650 8.952113 10.866454 3.508777 7.915600 29 C 4.223786 7.725814 9.861734 3.509797 6.879840 30 C 5.069494 8.800631 10.853527 2.596070 7.944421 31 C 6.473673 9.958436 12.036919 1.157859 9.274113 32 H 3.328334 4.935349 5.914346 10.939697 2.141182 33 H 3.021880 2.719778 4.205535 9.465258 2.158579 34 H 3.983171 3.302077 3.914871 11.045205 2.200462 35 H 2.745697 5.332774 7.092702 9.261801 2.808154 36 H 4.029906 5.488411 6.788943 11.017031 2.767012 37 H 3.216605 6.408050 7.849734 10.085596 3.494075 38 H 3.793328 2.056053 4.155110 9.725339 1.936520 39 H 5.212228 3.584635 4.916223 11.443651 2.722621 40 H 7.580829 5.773864 5.178975 15.045212 4.715651 41 H 7.524700 5.210714 5.614627 13.910559 4.717539 42 H 6.390501 3.226154 2.154151 13.049856 3.916043 43 H 3.357917 7.318846 8.664989 7.727041 5.768926 44 H 7.261548 2.101835 2.150317 12.339757 4.910938 45 H 4.091768 8.458395 10.125629 5.636078 7.098651 46 H 2.465313 5.913288 8.071611 5.653778 4.793319 47 H 5.842040 9.910706 11.762680 3.486958 8.898067 48 H 4.859230 7.871175 10.070635 3.488244 7.212936 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851137 4.491654 17 C 3.545278 3.662695 1.395439 3.581502 4.887164 18 C 3.670317 4.413640 5.877777 4.268770 2.216169 19 C 4.441950 4.372846 2.449436 4.864484 5.826599 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431326 6.004331 5.389251 22 C 3.914221 4.497976 6.158664 4.777199 2.434920 23 C 5.055961 5.075967 2.789396 5.168413 6.510607 24 C 4.938171 5.557757 7.015995 5.309527 3.584436 25 C 5.598196 3.472856 4.011137 6.515058 6.178057 26 C 6.158349 6.705468 8.314001 6.566650 4.720265 27 C 5.220261 5.804085 7.018266 5.359177 4.124493 28 C 7.352375 7.842410 9.418109 7.639640 5.970766 29 C 6.583368 7.084657 8.291880 6.625568 5.510188 30 C 7.534127 8.007015 9.407918 7.664501 6.299916 31 C 8.917968 9.344213 10.716224 8.976312 7.720202 32 H 1.095213 2.810895 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638500 34 H 2.721006 1.089966 2.898342 4.204260 3.024637 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446552 2.690526 3.761483 3.748612 39 H 3.728870 3.918104 2.132587 3.568129 4.905857 40 H 5.161320 5.044253 3.425975 5.658810 6.477103 41 H 5.600210 5.738210 3.423518 5.337440 6.997306 42 H 4.941257 2.861603 3.750794 6.231776 5.522243 43 H 4.949315 5.355852 7.154963 5.826333 3.494614 44 H 6.457979 4.455881 4.798662 7.242040 7.036862 45 H 6.334394 6.879546 8.581733 6.861460 4.839883 46 H 4.573007 5.191770 6.164977 4.615508 3.722031 47 H 8.290734 8.752533 10.406926 8.609130 6.866845 48 H 7.054399 7.520016 8.542402 6.965628 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767129 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190175 6.857575 4.126811 4.810236 22 C 6.645747 7.245279 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744996 1.475048 9.253365 9.116282 25 C 4.530521 4.160750 7.376258 5.128560 4.793544 26 C 9.120742 9.105980 2.508358 10.482704 10.472967 27 C 8.091308 7.513280 2.483405 9.388926 8.886506 28 C 10.315660 10.099423 3.779040 11.669337 11.478152 29 C 9.414271 8.684327 3.762842 10.693716 10.045169 30 C 10.446907 9.911034 4.266838 11.764982 11.284590 31 C 11.800696 11.136591 5.705032 13.103477 12.499016 32 H 2.764787 3.838775 4.315548 3.982447 4.802752 33 H 4.122619 4.471435 3.646394 5.449180 5.723257 34 H 2.942621 4.212119 4.664345 4.231377 5.212355 35 H 4.562680 3.779966 4.065108 5.580950 4.942161 36 H 3.396565 2.952243 5.333822 4.171882 3.800953 37 H 4.583015 4.585399 4.292711 5.540184 5.537590 38 H 3.965336 2.860472 4.912197 5.016838 4.174291 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330060 4.696265 7.080711 3.993443 5.207698 43 H 7.560500 8.280082 2.212981 8.906813 9.541344 44 H 5.405001 4.680722 8.118807 5.875289 5.197057 45 H 9.245223 9.498286 2.735605 10.610027 10.839688 46 H 7.320710 6.546652 2.670843 8.573785 7.909268 47 H 11.252726 11.133501 4.656008 12.615140 12.510776 48 H 9.752988 8.767698 4.633069 10.977095 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758936 8.821417 0.000000 24 C 7.918235 2.537393 9.766435 0.000000 25 C 2.090236 7.695707 5.221103 8.150192 0.000000 26 C 9.003346 3.025037 11.070239 1.401045 9.316722 27 C 8.078609 3.766074 9.710875 1.400617 7.961537 28 C 10.076494 4.406672 12.172459 2.421670 10.187075 29 C 9.257069 4.947783 10.945542 2.421382 8.959834 30 C 10.190568 5.204645 12.115776 2.791943 10.024419 31 C 11.451352 6.618714 13.392894 4.230154 11.141255 32 H 4.771641 4.231918 4.832357 5.696926 5.925473 33 H 3.247463 3.810820 6.103121 4.673984 3.887817 34 H 2.644020 4.430032 5.190933 5.953024 4.134143 35 H 6.319813 4.864813 5.706900 4.855059 6.508471 36 H 5.987921 5.799208 4.310919 6.371328 6.459722 37 H 6.876795 4.681372 5.933980 5.332519 7.535316 38 H 3.771929 5.618747 5.064303 5.613401 3.253623 39 H 4.686722 7.215974 3.373129 7.353768 4.248600 40 H 4.576611 8.516309 2.162656 9.981158 5.824621 41 H 5.648941 9.387089 2.140922 9.782586 5.311064 42 H 1.081176 6.848201 4.882648 8.255987 3.151150 43 H 7.545275 1.079838 9.791165 2.941994 8.480711 44 H 3.134362 8.546851 5.754872 8.764138 1.080414 45 H 9.151753 2.730052 11.315509 2.161486 9.687319 46 H 7.431218 4.028049 8.798805 2.145881 7.197860 47 H 10.952631 5.071801 13.167735 3.406368 11.125338 48 H 9.584119 5.889880 11.097358 3.406282 9.060912 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148989 8.075957 7.527905 8.390402 33 H 5.777838 4.945393 6.873916 6.188605 7.049740 34 H 6.985801 6.416521 8.216174 7.736882 8.546356 35 H 6.174890 4.652184 7.114088 5.834920 6.967778 36 H 7.647702 6.341382 8.703457 7.575802 8.671483 37 H 6.463134 5.534431 7.556031 6.774781 7.691202 38 H 6.953301 5.251496 7.813084 6.339527 7.545549 39 H 8.744635 6.943000 9.630143 8.022097 9.308766 40 H 11.152239 10.223578 12.387282 11.555192 12.571282 41 H 11.163649 9.422912 12.095394 10.502768 11.794635 42 H 9.271281 8.578445 10.424456 9.811921 10.669329 43 H 2.918957 4.303486 4.249726 5.302157 5.278857 44 H 9.937158 8.431404 10.706458 9.320305 10.423652 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374549 3.334601 0.000000 34 H 9.924516 2.566977 1.782948 0.000000 35 H 8.216353 3.061722 4.256664 4.694778 0.000000 36 H 9.955440 2.505353 4.743359 4.526529 1.777876 37 H 9.003798 2.489528 4.906078 4.832813 1.774882 38 H 8.724920 4.038435 2.560073 3.504349 3.444076 39 H 10.465612 4.291177 4.512845 4.671382 3.443195 40 H 13.936265 4.519373 6.127593 4.697636 6.468633 41 H 12.945122 5.776039 6.578452 6.220289 5.492449 42 H 11.977037 4.679784 3.639204 2.536351 6.705822 43 H 6.621324 5.168726 4.626623 5.191917 5.927371 44 H 11.452013 6.865454 4.777049 5.185850 7.122929 45 H 4.587883 6.828337 5.988025 6.993160 6.630800 46 H 4.602633 5.585727 4.437719 5.914306 3.810954 47 H 2.673017 8.952836 7.771432 9.058227 8.129100 48 H 2.673021 8.063404 6.671918 8.275777 6.063571 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955973 4.797243 0.000000 39 H 3.077628 4.621778 2.399867 0.000000 40 H 4.995293 6.212450 5.991681 4.955479 0.000000 41 H 4.453619 6.224433 4.735087 2.503623 4.296627 42 H 6.210641 6.993530 4.582494 5.349871 4.205965 43 H 6.844193 5.659191 6.596710 8.270923 9.355823 44 H 7.145231 8.296221 3.771414 4.611067 6.599779 45 H 7.949038 6.662831 7.476483 9.249033 11.191682 46 H 5.522650 4.943107 4.327229 5.919788 9.460114 47 H 9.684753 8.462127 8.848604 10.690278 13.295992 48 H 7.829881 7.198159 6.429653 8.000170 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132281 0.000000 43 H 10.429065 7.498157 0.000000 44 H 5.515661 4.167306 9.335124 0.000000 45 H 11.601649 9.297578 2.271418 10.387051 0.000000 46 H 8.400222 7.998525 4.771075 7.636443 4.294261 47 H 13.148883 11.253819 4.707470 11.655041 2.462724 48 H 10.447390 10.229920 6.321822 9.306480 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465306271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1663 1502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000258 -0.000002772 -0.000001892 2 9 0.000000149 -0.000002428 -0.000000572 3 9 -0.000000201 0.000001234 -0.000000310 4 8 -0.000000049 0.000001101 0.000000528 5 7 -0.000000057 -0.000001146 0.000003418 6 7 0.000000179 -0.000000059 -0.000001420 7 7 -0.000000379 0.000000044 0.000003704 8 7 0.000000033 -0.000001022 0.000004644 9 7 -0.000000151 0.000002737 0.000000066 10 6 0.000000034 -0.000000165 0.000000226 11 6 0.000000119 -0.000000510 -0.000001603 12 6 0.000000218 -0.000001348 0.000001412 13 6 -0.000000018 0.000000359 -0.000000339 14 6 0.000000088 0.000001067 -0.000002799 15 6 0.000000124 -0.000001336 -0.000001508 16 6 0.000000044 -0.000000874 -0.000000354 17 6 -0.000000156 0.000001888 0.000000328 18 6 0.000000083 -0.000000954 -0.000001490 19 6 0.000000079 -0.000000632 -0.000000388 20 6 -0.000000239 0.000002235 0.000000169 21 6 0.000000081 -0.000002237 0.000002993 22 6 0.000000426 -0.000003028 -0.000001543 23 6 0.000000129 0.000000966 -0.000000244 24 6 -0.000000063 -0.000000198 -0.000001185 25 6 -0.000000905 0.000000576 0.000004895 26 6 0.000000156 -0.000001201 -0.000001172 27 6 -0.000000115 0.000001275 -0.000000402 28 6 0.000000292 -0.000000422 -0.000000822 29 6 -0.000000424 0.000002172 -0.000000284 30 6 -0.000000216 0.000001200 -0.000000354 31 6 -0.000000043 0.000002186 -0.000000203 32 1 0.000000368 -0.000001340 -0.000002204 33 1 0.000000070 -0.000001458 0.000001589 34 1 0.000000238 -0.000002512 0.000000698 35 1 -0.000000030 0.000001983 -0.000002423 36 1 0.000000077 0.000001495 -0.000002891 37 1 0.000000194 0.000000671 -0.000004036 38 1 -0.000000351 0.000001589 0.000001677 39 1 -0.000000280 0.000002881 0.000000453 40 1 0.000000180 -0.000001608 -0.000000705 41 1 -0.000000334 0.000003431 0.000000295 42 1 0.000000173 -0.000003072 0.000002831 43 1 0.000000465 -0.000003738 -0.000001571 44 1 -0.000000391 0.000000987 0.000005788 45 1 0.000000357 -0.000002406 -0.000001767 46 1 -0.000000093 0.000002006 -0.000000254 47 1 0.000000194 -0.000001028 -0.000001211 48 1 -0.000000310 0.000003408 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005788 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000117 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= -6.59D-11 DEPred=-2.31D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.80256193D-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: 0.32027 0.67973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 -0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 -0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 -0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 -0.00000 -0.00000 0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 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=-5.378769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560119 2.612010 2 9 0 -3.552213 -0.911035 1.745663 3 9 0 -6.943071 -0.983055 -1.477809 4 8 0 -0.785010 0.298136 -1.230226 5 7 0 -2.192992 2.003646 0.779014 6 7 0 1.566534 -1.041453 0.239810 7 7 0 -1.985879 2.739947 -0.332042 8 7 0 -3.815956 3.469109 0.763759 9 7 0 8.688781 0.796568 -1.724863 10 6 0 -1.505402 -0.183541 -0.122287 11 6 0 -0.868994 -1.543425 0.285291 12 6 0 -1.379019 0.831678 1.039057 13 6 0 -2.976901 -0.398787 -0.489385 14 6 0 -0.780939 -2.493033 -0.912049 15 6 0 0.495681 -1.356654 0.897395 16 6 0 -3.934028 -0.757217 0.457709 17 6 0 -3.423579 -0.245657 -1.802503 18 6 0 2.664848 -0.936495 1.069396 19 6 0 -5.270648 -0.959332 0.161962 20 6 0 -4.756597 -0.439921 -2.153062 21 6 0 -3.293489 2.441134 1.410253 22 6 0 2.410088 -1.179590 2.391560 23 6 0 -5.655595 -0.793387 -1.159922 24 6 0 3.969124 -0.574429 0.483276 25 6 0 -2.982718 3.607688 -0.296105 26 6 0 5.153937 -0.668100 1.225145 27 6 0 4.027193 -0.127025 -0.842689 28 6 0 6.370085 -0.314360 0.662814 29 6 0 5.239209 0.227694 -1.415821 30 6 0 6.414219 0.135996 -0.662042 31 6 0 7.674200 0.501944 -1.251092 32 1 0 -1.523719 -1.975471 1.049596 33 1 0 -0.333127 1.138600 1.117543 34 1 0 -1.706398 0.406862 1.987940 35 1 0 -0.117200 -2.072664 -1.668198 36 1 0 -1.769025 -2.648663 -1.351118 37 1 0 -0.384576 -3.459313 -0.593060 38 1 0 -1.019291 1.235611 -1.346956 39 1 0 -2.698134 0.024344 -2.560900 40 1 0 -5.980148 -1.232969 0.932568 41 1 0 -5.100869 -0.322028 -3.173289 42 1 0 -3.660555 1.989039 2.321195 43 1 0 3.088549 -1.148491 3.231067 44 1 0 -3.105061 4.364407 -1.057487 45 1 0 5.132295 -1.031861 2.246741 46 1 0 3.108892 -0.059857 -1.414096 47 1 0 7.285566 -0.389925 1.238598 48 1 0 5.282077 0.576273 -2.441582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536144 4.239743 6.294796 0.000000 5 N 4.972932 3.358164 6.047883 2.988013 0.000000 6 N 2.561388 5.337244 8.681417 3.079815 4.867998 7 N 5.886510 4.483295 6.304544 2.865530 1.348881 8 N 7.040624 4.496595 5.884322 4.818473 2.186739 9 N 9.346851 12.837539 15.734767 9.499780 11.231181 10 C 3.803254 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568443 2.873867 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954434 4.152844 6.369614 2.809248 5.007366 15 C 1.745487 4.159757 7.817685 2.984170 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279758 17 C 6.216641 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253785 9.939946 4.325979 5.685716 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597843 21 C 5.815135 3.378827 5.778012 4.225759 1.341996 22 C 1.715946 6.003194 10.123844 5.050708 5.824229 23 C 7.474330 3.588939 1.339634 4.991890 4.855151 24 C 3.982022 7.633966 11.094540 5.128279 6.686225 25 C 7.007667 4.991192 6.177033 4.081132 2.086264 26 C 4.701166 8.725079 12.399305 6.498735 7.830366 27 C 4.971839 8.047461 11.021926 4.846467 6.772029 28 C 6.076208 9.999029 13.500724 7.426583 8.872032 29 C 6.289647 9.411737 12.242455 6.027489 7.950404 30 C 6.757451 10.306458 13.428884 7.223435 8.924620 31 C 8.191465 11.705102 14.694258 8.461691 10.185181 32 H 2.791068 2.394227 6.061522 3.303417 4.044072 33 H 3.269989 3.867564 7.411385 2.534284 2.078943 34 H 3.209285 2.280917 6.431643 3.349234 2.061067 35 H 4.397436 4.980275 6.914912 2.501695 5.187876 36 H 4.821216 3.973558 5.437007 3.109103 5.134315 37 H 3.894865 4.690124 7.066009 3.832068 5.915816 38 H 5.159947 4.537408 6.326987 0.973331 2.546998 39 H 6.416321 4.488973 4.495267 2.346423 3.915078 40 H 6.945646 2.580627 2.607604 5.831931 4.984156 41 H 8.321792 5.190506 2.589462 4.773545 5.430028 42 H 5.669825 2.958616 5.834440 4.872423 2.128915 43 H 2.452486 6.809004 11.083063 6.082789 6.621420 44 H 7.964792 5.990650 6.595631 4.684767 3.126946 45 H 4.427669 8.699790 12.636816 6.990900 8.064016 46 H 4.900800 7.421516 10.094469 3.914644 6.097356 47 H 6.778662 10.862142 14.497751 8.467746 9.786903 48 H 7.115443 9.888872 12.361820 6.193084 8.263552 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939152 13.027055 0.000000 10 C 3.209971 2.970124 4.411983 10.365821 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555770 12 C 3.581019 2.426866 3.601457 10.440359 1.547696 13 C 4.646240 3.295229 4.151506 11.791667 1.531796 14 C 2.990735 5.401145 6.896869 10.057721 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512209 4.080337 4.239038 12.903999 2.561977 17 C 5.450281 3.625337 4.532014 12.157365 2.550762 18 C 1.380407 6.091758 7.842422 6.862883 4.402049 19 C 6.838118 4.971762 4.699934 14.195385 3.854831 20 C 6.787464 4.593970 4.967209 13.508903 3.841881 21 C 6.092468 2.198801 1.321991 12.494333 3.526309 22 C 2.315317 6.488860 7.938751 7.763513 4.758424 23 C 7.360702 5.161071 5.025306 14.443277 4.321192 24 C 2.459640 6.863810 8.777035 5.388012 5.521769 25 C 6.526669 1.322102 1.355286 12.089982 4.072603 26 C 3.738949 8.063287 9.888800 4.831451 6.811547 27 C 2.839511 6.681117 8.776550 4.833390 5.579586 28 C 4.876649 8.952132 10.866474 3.508777 7.915605 29 C 4.223789 7.725794 9.861712 3.509797 6.879835 30 C 5.069494 8.800631 10.853526 2.596070 7.944422 31 C 6.473674 9.958436 12.036917 1.157859 9.274114 32 H 3.328334 4.935351 5.914348 10.939698 2.141182 33 H 3.021880 2.719779 4.205536 9.465257 2.158579 34 H 3.983172 3.302077 3.914871 11.045204 2.200462 35 H 2.745696 5.332776 7.092704 9.261804 2.808154 36 H 4.029905 5.488412 6.788944 11.017033 2.767011 37 H 3.216605 6.408051 7.849736 10.085599 3.494075 38 H 3.793328 2.056057 4.155113 9.725340 1.936520 39 H 5.212225 3.584637 4.916228 11.443650 2.722620 40 H 7.580831 5.773862 5.178973 15.045214 4.715652 41 H 7.524698 5.210714 5.614630 13.910559 4.717539 42 H 6.390501 3.226154 2.154151 13.049854 3.916043 43 H 3.357917 7.318846 8.664989 7.727037 5.768925 44 H 7.261549 2.101835 2.150317 12.339756 4.910941 45 H 4.091762 8.458431 10.125668 5.636079 7.098659 46 H 2.465320 5.913242 8.071566 5.653778 4.793306 47 H 5.842037 9.910737 11.762713 3.486958 8.898074 48 H 4.859235 7.871139 10.070597 3.488244 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851138 4.491655 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413640 5.877777 4.268768 2.216169 19 C 4.441951 4.372846 2.449436 4.864486 5.826600 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431327 6.004331 5.389251 22 C 3.914220 4.497977 6.158664 4.777198 2.434920 23 C 5.055961 5.075967 2.789396 5.168414 6.510608 24 C 4.938171 5.557757 7.015995 5.309527 3.584436 25 C 5.598198 3.472857 4.011139 6.515061 6.178058 26 C 6.158345 6.705482 8.314005 6.566638 4.720263 27 C 5.220266 5.804069 7.018262 5.359192 4.124495 28 C 7.352373 7.842422 9.418112 7.639631 5.970765 29 C 6.583372 7.084643 8.291877 6.625581 5.510190 30 C 7.534128 8.007014 9.407919 7.664502 6.299916 31 C 8.917969 9.344212 10.716224 8.976314 7.720203 32 H 1.095212 2.810896 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454752 4.184320 2.638500 34 H 2.721007 1.089966 2.898342 4.204260 3.024637 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761481 3.748612 39 H 3.728868 3.918105 2.132587 3.568127 4.905855 40 H 5.161322 5.044253 3.425975 5.658812 6.477105 41 H 5.600210 5.738210 3.423518 5.337439 6.997306 42 H 4.941257 2.861602 3.750794 6.231776 5.522243 43 H 4.949315 5.355852 7.154964 5.826332 3.494614 44 H 6.457982 4.455882 4.798665 7.242042 7.036863 45 H 6.334386 6.879571 8.581738 6.861437 4.839878 46 H 4.573015 5.191738 6.164969 4.615537 3.722036 47 H 8.290730 8.752553 10.406932 8.609115 6.866843 48 H 7.054405 7.519993 8.542396 6.965650 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398099 4.190176 6.857575 4.126809 4.810237 22 C 6.645749 7.245279 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744994 1.475048 9.253366 9.116281 25 C 4.530521 4.160753 7.376259 5.128559 4.793545 26 C 9.120746 9.105981 2.508358 10.482707 10.472967 27 C 8.091305 7.513276 2.483405 9.388924 8.886504 28 C 10.315665 10.099424 3.779040 11.669340 11.478153 29 C 9.414268 8.684324 3.762842 10.693714 10.045167 30 C 10.446908 9.911033 4.266837 11.764983 11.284589 31 C 11.800697 11.136591 5.705032 13.103478 12.499015 32 H 2.764790 3.838775 4.315548 3.982450 4.802753 33 H 4.122619 4.471435 3.646394 5.449180 5.723257 34 H 2.942621 4.212120 4.664346 4.231378 5.212356 35 H 4.562681 3.779965 4.065106 5.580951 4.942161 36 H 3.396566 2.952242 5.333820 4.171883 3.800953 37 H 4.583017 4.585398 4.292709 5.540186 5.537590 38 H 3.965334 2.860468 4.912197 5.016836 4.174287 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330058 4.696266 7.080712 3.993442 5.207699 43 H 7.560503 8.280082 2.212981 8.906816 9.541344 44 H 5.405001 4.680726 8.118808 5.875289 5.197059 45 H 9.245230 9.498288 2.735604 10.610032 10.839689 46 H 7.320703 6.546645 2.670844 8.573780 7.909263 47 H 11.252732 11.133503 4.656008 12.615145 12.510778 48 H 9.752983 8.767693 4.633069 10.977091 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758936 8.821418 0.000000 24 C 7.918235 2.537392 9.766435 0.000000 25 C 2.090236 7.695709 5.221103 8.150193 0.000000 26 C 9.003367 3.025038 11.070241 1.401045 9.316745 27 C 8.078587 3.766071 9.710873 1.400616 7.961513 28 C 10.076511 4.406672 12.172461 2.421670 10.187096 29 C 9.257049 4.947780 10.945540 2.421381 8.959811 30 C 10.190567 5.204644 12.115777 2.791943 10.024419 31 C 11.451350 6.618712 13.392895 4.230154 11.141255 32 H 4.771641 4.231918 4.832359 5.696925 5.925475 33 H 3.247463 3.810820 6.103121 4.673984 3.887818 34 H 2.644020 4.430033 5.190933 5.953024 4.134144 35 H 6.319813 4.864812 5.706900 4.855058 6.508474 36 H 5.987921 5.799207 4.310919 6.371327 6.459724 37 H 6.876795 4.681371 5.933981 5.332519 7.535318 38 H 3.771931 5.618748 5.064300 5.613401 3.253626 39 H 4.686724 7.215972 3.373129 7.353766 4.248605 40 H 4.576609 8.516312 2.162656 9.981160 5.824619 41 H 5.648942 9.387088 2.140922 9.782584 5.311066 42 H 1.081176 6.848202 4.882648 8.255987 3.151150 43 H 7.545275 1.079838 9.791166 2.941992 8.480711 44 H 3.134362 8.546853 5.754873 8.764140 1.080414 45 H 9.151789 2.730056 11.315511 2.161485 9.687359 46 H 7.431177 4.028045 8.798801 2.145881 7.197813 47 H 10.952660 5.071803 13.167738 3.406368 11.125371 48 H 9.584085 5.889876 11.097355 3.406282 9.060872 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806697 6.148993 8.075954 7.527909 8.390402 33 H 5.777856 4.945372 6.873931 6.188588 7.049739 34 H 6.985814 6.416507 8.216185 7.736870 8.546356 35 H 6.174878 4.652200 7.114079 5.834934 6.967780 36 H 7.647691 6.341396 8.703448 7.575814 8.671484 37 H 6.463116 5.534452 7.556017 6.774800 7.691204 38 H 6.953313 5.251482 7.813096 6.339516 7.545550 39 H 8.744635 6.942995 9.630143 8.022093 9.308765 40 H 11.152244 10.223577 12.387287 11.555191 12.571284 41 H 11.163648 9.422910 12.095393 10.502766 11.794634 42 H 9.271300 8.578424 10.424472 9.811903 10.669327 43 H 2.918960 4.303480 4.249726 5.302150 5.278853 44 H 9.937182 8.431379 10.706479 9.320281 10.423652 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374548 3.334601 0.000000 34 H 9.924515 2.566977 1.782948 0.000000 35 H 8.216355 3.061723 4.256664 4.694778 0.000000 36 H 9.955442 2.505353 4.743359 4.526529 1.777876 37 H 9.003801 2.489528 4.906079 4.832813 1.774882 38 H 8.724921 4.038435 2.560076 3.504350 3.444074 39 H 10.465611 4.291177 4.512845 4.671382 3.443193 40 H 13.936266 4.519377 6.127593 4.697637 6.468634 41 H 12.945121 5.776040 6.578452 6.220289 5.492448 42 H 11.977035 4.679784 3.639204 2.536350 6.705822 43 H 6.621320 5.168726 4.626622 5.191917 5.927370 44 H 11.452012 6.865457 4.777050 5.185851 7.122932 45 H 4.587884 6.828329 5.988057 6.993184 6.630777 46 H 4.602633 5.585736 4.437679 5.914279 3.810988 47 H 2.673017 8.952831 7.771456 9.058245 8.129085 48 H 2.673021 8.063410 6.671889 8.275757 6.063595 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797242 0.000000 39 H 3.077626 4.621775 2.399863 0.000000 40 H 4.995295 6.212453 5.991679 4.955479 0.000000 41 H 4.453618 6.224432 4.735083 2.503623 4.296627 42 H 6.210640 6.993530 4.582495 5.349873 4.205964 43 H 6.844192 5.659191 6.596710 8.270921 9.355827 44 H 7.145234 8.296223 3.771418 4.611073 6.599777 45 H 7.949016 6.662796 7.476503 9.249032 11.191688 46 H 5.522677 4.943149 4.327198 5.919781 9.460110 47 H 9.684738 8.462104 8.848622 10.690279 13.295998 48 H 7.829902 7.198191 6.429633 8.000165 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429064 7.498158 0.000000 44 H 5.515664 4.167306 9.335124 0.000000 45 H 11.601648 9.297612 2.271431 10.387091 0.000000 46 H 8.400219 7.998487 4.771067 7.636393 4.294261 47 H 13.148883 11.253847 4.707474 11.655076 2.462725 48 H 10.447388 10.229889 6.321813 9.306437 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464974974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1617 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3076 375. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000442 -0.000003137 -0.000001843 2 9 0.000000256 -0.000002412 -0.000000629 3 9 -0.000000054 0.000001251 -0.000000282 4 8 -0.000000157 0.000001408 0.000000574 5 7 -0.000000010 -0.000001038 0.000002580 6 7 0.000000137 -0.000000132 -0.000001332 7 7 -0.000000368 0.000000257 0.000003702 8 7 -0.000000309 -0.000001178 0.000004754 9 7 -0.000000279 0.000002731 0.000000123 10 6 0.000000005 0.000000089 -0.000000009 11 6 0.000000112 -0.000000436 -0.000001716 12 6 0.000000079 -0.000001386 0.000001330 13 6 0.000000011 0.000000327 0.000000005 14 6 0.000000094 0.000000994 -0.000002836 15 6 0.000000208 -0.000001084 -0.000001549 16 6 0.000000054 -0.000000907 -0.000000306 17 6 -0.000000168 0.000001906 0.000000184 18 6 0.000000135 -0.000001090 -0.000001294 19 6 0.000000141 -0.000000614 -0.000000436 20 6 -0.000000232 0.000002219 0.000000110 21 6 -0.000000070 -0.000002011 0.000003563 22 6 0.000000365 -0.000002771 -0.000001616 23 6 -0.000000153 0.000000934 -0.000000236 24 6 0.000000159 -0.000000335 -0.000000968 25 6 -0.000000089 -0.000000030 0.000004838 26 6 0.000000144 -0.000001072 -0.000001310 27 6 -0.000000096 0.000001261 -0.000000478 28 6 0.000000035 -0.000000358 -0.000000891 29 6 -0.000000180 0.000002093 -0.000000244 30 6 -0.000000117 0.000001270 -0.000000437 31 6 -0.000000111 0.000002110 -0.000000174 32 1 0.000000243 -0.000001404 -0.000002077 33 1 0.000000048 -0.000001422 0.000001538 34 1 0.000000179 -0.000002572 0.000000816 35 1 -0.000000037 0.000002003 -0.000002375 36 1 0.000000038 0.000001478 -0.000002902 37 1 0.000000192 0.000000668 -0.000004028 38 1 -0.000000277 0.000001498 0.000001742 39 1 -0.000000282 0.000002892 0.000000443 40 1 0.000000185 -0.000001609 -0.000000725 41 1 -0.000000336 0.000003439 0.000000295 42 1 0.000000081 -0.000003138 0.000002969 43 1 0.000000417 -0.000003730 -0.000001632 44 1 -0.000000474 0.000001038 0.000005756 45 1 0.000000333 -0.000002310 -0.000001720 46 1 -0.000000161 0.000001919 -0.000000315 47 1 0.000000172 -0.000000938 -0.000001178 48 1 -0.000000308 0.000003328 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005756 RMS 0.000001582 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 0.000000036 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= 2.05D-11 DEPred=-5.38D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.96260587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70073 0.29927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 -0.00000 2.49841 R13 2.49820 0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 -0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 -0.00000 0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 0.00000 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-3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.948594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560121 2.612009 2 9 0 -3.552213 -0.911035 1.745662 3 9 0 -6.943070 -0.983053 -1.477811 4 8 0 -0.785010 0.298137 -1.230226 5 7 0 -2.192992 2.003646 0.779016 6 7 0 1.566534 -1.041452 0.239809 7 7 0 -1.985880 2.739948 -0.332038 8 7 0 -3.815958 3.469108 0.763763 9 7 0 8.688782 0.796566 -1.724864 10 6 0 -1.505402 -0.183541 -0.122287 11 6 0 -0.868994 -1.543424 0.285290 12 6 0 -1.379019 0.831678 1.039058 13 6 0 -2.976901 -0.398786 -0.489386 14 6 0 -0.780939 -2.493032 -0.912051 15 6 0 0.495681 -1.356655 0.897394 16 6 0 -3.934028 -0.757217 0.457709 17 6 0 -3.423578 -0.245656 -1.802504 18 6 0 2.664848 -0.936496 1.069396 19 6 0 -5.270648 -0.959331 0.161960 20 6 0 -4.756597 -0.439919 -2.153063 21 6 0 -3.293490 2.441131 1.410256 22 6 0 2.410088 -1.179593 2.391559 23 6 0 -5.655595 -0.793386 -1.159923 24 6 0 3.969124 -0.574429 0.483276 25 6 0 -2.982720 3.607689 -0.296100 26 6 0 5.153936 -0.668089 1.225148 27 6 0 4.027195 -0.127036 -0.842693 28 6 0 6.370084 -0.314350 0.662818 29 6 0 5.239211 0.227682 -1.415825 30 6 0 6.414219 0.135995 -0.662043 31 6 0 7.674201 0.501942 -1.251093 32 1 0 -1.523719 -1.975471 1.049595 33 1 0 -0.333127 1.138599 1.117544 34 1 0 -1.706397 0.406861 1.987941 35 1 0 -0.117200 -2.072662 -1.668199 36 1 0 -1.769025 -2.648662 -1.351120 37 1 0 -0.384576 -3.459312 -0.593062 38 1 0 -1.019292 1.235612 -1.346956 39 1 0 -2.698133 0.024345 -2.560901 40 1 0 -5.980148 -1.232968 0.932567 41 1 0 -5.100868 -0.322026 -3.173290 42 1 0 -3.660556 1.989035 2.321197 43 1 0 3.088549 -1.148497 3.231066 44 1 0 -3.105063 4.364409 -1.057481 45 1 0 5.132293 -1.031841 2.246747 46 1 0 3.108895 -0.059875 -1.414103 47 1 0 7.285564 -0.389906 1.238604 48 1 0 5.282081 0.576253 -2.441589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679090 0.000000 4 O 4.536145 4.239743 6.294796 0.000000 5 N 4.972932 3.358162 6.047883 2.988014 0.000000 6 N 2.561388 5.337244 8.681417 3.079815 4.867998 7 N 5.886510 4.483293 6.304543 2.865532 1.348881 8 N 7.040624 4.496592 5.884320 4.818474 2.186739 9 N 9.346852 12.837540 15.734767 9.499781 11.231183 10 C 3.803254 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386460 3.818173 12 C 3.568444 2.873867 6.370757 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827550 14 C 3.954434 4.152844 6.369614 2.809248 5.007366 15 C 1.745486 4.159757 7.817685 2.984170 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216641 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253786 9.939946 4.325979 5.685716 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597844 21 C 5.815135 3.378825 5.778011 4.225759 1.341996 22 C 1.715946 6.003195 10.123844 5.050709 5.824230 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633966 11.094540 5.128280 6.686226 25 C 7.007667 4.991191 6.177032 4.081134 2.086264 26 C 4.701166 8.725079 12.399305 6.498733 7.830361 27 C 4.971839 8.047463 11.021926 4.846470 6.772036 28 C 6.076208 9.999029 13.500724 7.426582 8.872028 29 C 6.289648 9.411739 12.242455 6.027491 7.950410 30 C 6.757451 10.306459 13.428885 7.223436 8.924621 31 C 8.191465 11.705103 14.694259 8.461692 10.185183 32 H 2.791068 2.394227 6.061522 3.303417 4.044072 33 H 3.269989 3.867564 7.411385 2.534284 2.078943 34 H 3.209284 2.280918 6.431644 3.349234 2.061067 35 H 4.397435 4.980276 6.914912 2.501695 5.187877 36 H 4.821216 3.973559 5.437007 3.109103 5.134316 37 H 3.894864 4.690125 7.066010 3.832068 5.915816 38 H 5.159948 4.537408 6.326985 0.973331 2.546999 39 H 6.416321 4.488973 4.495267 2.346422 3.915079 40 H 6.945647 2.580627 2.607604 5.831931 4.984155 41 H 8.321792 5.190506 2.589462 4.773545 5.430029 42 H 5.669824 2.958612 5.834439 4.872423 2.128915 43 H 2.452486 6.809005 11.083063 6.082790 6.621423 44 H 7.964793 5.990648 6.595629 4.684768 3.126947 45 H 4.427669 8.699789 12.636816 6.990898 8.064007 46 H 4.900801 7.421520 10.094470 3.914650 6.097368 47 H 6.778662 10.862141 14.497751 8.467744 9.786896 48 H 7.115443 9.888875 12.361821 6.193088 8.263562 6 7 8 9 10 6 N 0.000000 7 N 5.219736 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939156 13.027059 0.000000 10 C 3.209971 2.970125 4.411983 10.365821 0.000000 11 C 2.487135 4.469431 5.834296 10.043274 1.555770 12 C 3.581019 2.426866 3.601457 10.440360 1.547696 13 C 4.646239 3.295229 4.151506 11.791668 1.531796 14 C 2.990735 5.401146 6.896869 10.057720 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512209 4.080336 4.239036 12.904000 2.561977 17 C 5.450280 3.625338 4.532014 12.157366 2.550762 18 C 1.380407 6.091759 7.842423 6.862884 4.402049 19 C 6.838118 4.971760 4.699932 14.195386 3.854831 20 C 6.787463 4.593969 4.967209 13.508903 3.841881 21 C 6.092468 2.198801 1.321991 12.494336 3.526308 22 C 2.315317 6.488862 7.938752 7.763513 4.758425 23 C 7.360701 5.161070 5.025304 14.443277 4.321192 24 C 2.459640 6.863812 8.777036 5.388013 5.521769 25 C 6.526670 1.322102 1.355286 12.089985 4.072604 26 C 3.738950 8.063283 9.888795 4.831451 6.811546 27 C 2.839510 6.681126 8.776559 4.833391 5.579588 28 C 4.876649 8.952129 10.866471 3.508777 7.915604 29 C 4.223788 7.725802 9.861720 3.509797 6.879837 30 C 5.069494 8.800634 10.853529 2.596070 7.944422 31 C 6.473674 9.958439 12.036921 1.157859 9.274114 32 H 3.328334 4.935350 5.914347 10.939698 2.141181 33 H 3.021879 2.719780 4.205537 9.465258 2.158579 34 H 3.983171 3.302077 3.914871 11.045205 2.200462 35 H 2.745697 5.332777 7.092705 9.261803 2.808154 36 H 4.029905 5.488413 6.788945 11.017033 2.767011 37 H 3.216605 6.408052 7.849736 10.085598 3.494075 38 H 3.793328 2.056059 4.155114 9.725343 1.936520 39 H 5.212225 3.584638 4.916229 11.443650 2.722620 40 H 7.580831 5.773861 5.178970 15.045214 4.715652 41 H 7.524697 5.210714 5.614630 13.910559 4.717539 42 H 6.390500 3.226154 2.154151 13.049856 3.916043 43 H 3.357917 7.318850 8.664991 7.727038 5.768926 44 H 7.261550 2.101835 2.150317 12.339761 4.910942 45 H 4.091764 8.458423 10.125658 5.636079 7.098657 46 H 2.465318 5.913257 8.071580 5.653778 4.793310 47 H 5.842038 9.910731 11.762706 3.486958 8.898072 48 H 4.859234 7.871152 10.070610 3.488245 7.212931 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063782 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491656 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413640 5.877777 4.268768 2.216169 19 C 4.441952 4.372847 2.449436 4.864486 5.826601 20 C 4.719825 4.818155 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431326 6.004331 5.389250 22 C 3.914220 4.497978 6.158664 4.777197 2.434920 23 C 5.055962 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557757 7.015995 5.309527 3.584436 25 C 5.598198 3.472857 4.011139 6.515061 6.178058 26 C 6.158346 6.705478 8.314004 6.566641 4.720264 27 C 5.220265 5.804073 7.018264 5.359188 4.124495 28 C 7.352374 7.842419 9.418111 7.639633 5.970765 29 C 6.583372 7.084648 8.291878 6.625578 5.510189 30 C 7.534128 8.007015 9.407919 7.664502 6.299916 31 C 8.917969 9.344213 10.716225 8.976314 7.720203 32 H 1.095212 2.810896 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638500 34 H 2.721006 1.089966 2.898343 4.204260 3.024636 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761481 3.748612 39 H 3.728868 3.918105 2.132587 3.568126 4.905855 40 H 5.161323 5.044254 3.425975 5.658812 6.477106 41 H 5.600210 5.738211 3.423518 5.337439 6.997305 42 H 4.941256 2.861602 3.750793 6.231775 5.522242 43 H 4.949314 5.355853 7.154964 5.826331 3.494614 44 H 6.457982 4.455882 4.798665 7.242043 7.036864 45 H 6.334388 6.879564 8.581736 6.861443 4.839879 46 H 4.573014 5.191747 6.164971 4.615530 3.722035 47 H 8.290731 8.752548 10.406931 8.609119 6.866844 48 H 7.054404 7.519999 8.542398 6.965644 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398097 4.190176 6.857575 4.126808 4.810237 22 C 6.645750 7.245279 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744994 1.475048 9.253366 9.116281 25 C 4.530520 4.160754 7.376260 5.128558 4.793546 26 C 9.120746 9.105981 2.508358 10.482707 10.472967 27 C 8.091307 7.513277 2.483405 9.388925 8.886504 28 C 10.315664 10.099423 3.779040 11.669340 11.478152 29 C 9.414270 8.684324 3.762842 10.693715 10.045167 30 C 10.446909 9.911033 4.266838 11.764984 11.284589 31 C 11.800698 11.136591 5.705032 13.103479 12.499015 32 H 2.764790 3.838775 4.315548 3.982451 4.802753 33 H 4.122620 4.471435 3.646394 5.449180 5.723257 34 H 2.942622 4.212121 4.664345 4.231379 5.212357 35 H 4.562681 3.779964 4.065106 5.580951 4.942160 36 H 3.396567 2.952242 5.333820 4.171884 3.800953 37 H 4.583018 4.585398 4.292709 5.540186 5.537590 38 H 3.965333 2.860467 4.912198 5.016834 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330056 4.696266 7.080711 3.993440 5.207699 43 H 7.560503 8.280082 2.212981 8.906816 9.541344 44 H 5.405000 4.680727 8.118809 5.875287 5.197060 45 H 9.245229 9.498287 2.735604 10.610031 10.839688 46 H 7.320706 6.546647 2.670844 8.573782 7.909264 47 H 11.252731 11.133502 4.656008 12.615144 12.510777 48 H 9.752986 8.767694 4.633069 10.977093 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758935 8.821418 0.000000 24 C 7.918236 2.537393 9.766435 0.000000 25 C 2.090236 7.695710 5.221102 8.150195 0.000000 26 C 9.003362 3.025037 11.070240 1.401045 9.316740 27 C 8.078594 3.766072 9.710873 1.400616 7.961522 28 C 10.076508 4.406672 12.172461 2.421670 10.187093 29 C 9.257056 4.947781 10.945541 2.421381 8.959820 30 C 10.190569 5.204644 12.115777 2.791943 10.024422 31 C 11.451353 6.618713 13.392895 4.230154 11.141258 32 H 4.771640 4.231918 4.832359 5.696925 5.925475 33 H 3.247464 3.810821 6.103121 4.673984 3.887819 34 H 2.644020 4.430033 5.190934 5.953023 4.134144 35 H 6.319813 4.864812 5.706900 4.855058 6.508475 36 H 5.987920 5.799207 4.310920 6.371327 6.459725 37 H 6.876794 4.681370 5.933981 5.332519 7.535319 38 H 3.771932 5.618750 5.064298 5.613403 3.253628 39 H 4.686725 7.215972 3.373129 7.353765 4.248607 40 H 4.576607 8.516313 2.162656 9.981160 5.824616 41 H 5.648942 9.387088 2.140922 9.782584 5.311067 42 H 1.081176 6.848202 4.882648 8.255987 3.151150 43 H 7.545277 1.079838 9.791167 2.941992 8.480714 44 H 3.134362 8.546855 5.754872 8.764142 1.080414 45 H 9.151779 2.730055 11.315510 2.161485 9.687349 46 H 7.431189 4.028046 8.798803 2.145881 7.197828 47 H 10.952654 5.071802 13.167738 3.406368 11.125365 48 H 9.584096 5.889877 11.097356 3.406282 9.060886 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806698 6.148992 8.075954 7.527908 8.390402 33 H 5.777851 4.945378 6.873927 6.188593 7.049739 34 H 6.985810 6.416511 8.216182 7.736873 8.546356 35 H 6.174881 4.652196 7.114081 5.834930 6.967780 36 H 7.647694 6.341392 8.703451 7.575811 8.671484 37 H 6.463120 5.534446 7.556020 6.774795 7.691203 38 H 6.953312 5.251487 7.813095 6.339521 7.545552 39 H 8.744634 6.942996 9.630142 8.022093 9.308765 40 H 11.152243 10.223578 12.387287 11.555193 12.571285 41 H 11.163648 9.422910 12.095393 10.502766 11.794634 42 H 9.271294 8.578430 10.424469 9.811909 10.669329 43 H 2.918959 4.303482 4.249726 5.302152 5.278854 44 H 9.937178 8.431389 10.706476 9.320291 10.423656 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374549 3.334601 0.000000 34 H 9.924515 2.566977 1.782948 0.000000 35 H 8.216355 3.061723 4.256664 4.694778 0.000000 36 H 9.955442 2.505353 4.743359 4.526529 1.777876 37 H 9.003800 2.489528 4.906078 4.832812 1.774882 38 H 8.724923 4.038435 2.560077 3.504351 3.444073 39 H 10.465611 4.291176 4.512845 4.671383 3.443192 40 H 13.936267 4.519378 6.127594 4.697638 6.468635 41 H 12.945121 5.776040 6.578452 6.220290 5.492447 42 H 11.977037 4.679782 3.639204 2.536350 6.705821 43 H 6.621322 5.168725 4.626625 5.191918 5.927370 44 H 11.452016 6.865457 4.777050 5.185851 7.122934 45 H 4.587884 6.828331 5.988048 6.993177 6.630783 46 H 4.602633 5.585734 4.437690 5.914286 3.810979 47 H 2.673017 8.952832 7.771450 9.058240 8.129089 48 H 2.673021 8.063409 6.671897 8.275763 6.063589 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797242 0.000000 39 H 3.077626 4.621775 2.399862 0.000000 40 H 4.995295 6.212454 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210639 6.993528 4.582496 5.349873 4.205961 43 H 6.844191 5.659189 6.596713 8.270921 9.355828 44 H 7.145235 8.296224 3.771420 4.611075 6.599775 45 H 7.949022 6.662805 7.476499 9.249031 11.191688 46 H 5.522670 4.943138 4.327208 5.919782 9.460112 47 H 9.684742 8.462109 8.848619 10.690278 13.295997 48 H 7.829897 7.198182 6.429640 8.000166 11.895210 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429065 7.498159 0.000000 44 H 5.515664 4.167306 9.335127 0.000000 45 H 11.601647 9.297603 2.271426 10.387082 0.000000 46 H 8.400219 7.998498 4.771069 7.636410 4.294261 47 H 13.148883 11.253840 4.707473 11.655070 2.462724 48 H 10.447388 10.229899 6.321816 9.306453 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893479 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464445324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 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 0.000000485 -0.000003254 -0.000001808 2 9 0.000000288 -0.000002429 -0.000000609 3 9 -0.000000026 0.000001240 -0.000000284 4 8 -0.000000168 0.000001509 0.000000597 5 7 -0.000000011 -0.000001039 0.000002384 6 7 0.000000184 -0.000000248 -0.000001330 7 7 -0.000000273 0.000000383 0.000003694 8 7 -0.000000285 -0.000001135 0.000004866 9 7 -0.000000314 0.000002735 0.000000133 10 6 0.000000012 0.000000089 -0.000000041 11 6 0.000000089 -0.000000433 -0.000001707 12 6 0.000000024 -0.000001418 0.000001293 13 6 0.000000005 0.000000355 0.000000075 14 6 0.000000092 0.000000995 -0.000002839 15 6 0.000000229 -0.000000962 -0.000001586 16 6 0.000000042 -0.000000888 -0.000000305 17 6 -0.000000210 0.000001914 0.000000120 18 6 0.000000127 -0.000001179 -0.000001272 19 6 0.000000115 -0.000000616 -0.000000474 20 6 -0.000000224 0.000002216 0.000000115 21 6 -0.000000167 -0.000001987 0.000003681 22 6 0.000000350 -0.000002623 -0.000001619 23 6 -0.000000176 0.000000948 -0.000000218 24 6 0.000000213 -0.000000346 -0.000000924 25 6 -0.000000010 -0.000000284 0.000004722 26 6 0.000000105 -0.000001146 -0.000001351 27 6 -0.000000140 0.000001329 -0.000000424 28 6 0.000000004 -0.000000467 -0.000000797 29 6 -0.000000296 0.000002174 -0.000000282 30 6 -0.000000163 0.000001257 -0.000000394 31 6 0.000000083 0.000002151 -0.000000258 32 1 0.000000227 -0.000001429 -0.000002060 33 1 0.000000030 -0.000001398 0.000001523 34 1 0.000000165 -0.000002594 0.000000845 35 1 -0.000000033 0.000002003 -0.000002369 36 1 0.000000038 0.000001482 -0.000002899 37 1 0.000000191 0.000000669 -0.000004025 38 1 -0.000000238 0.000001508 0.000001746 39 1 -0.000000290 0.000002874 0.000000448 40 1 0.000000196 -0.000001610 -0.000000717 41 1 -0.000000334 0.000003436 0.000000298 42 1 0.000000066 -0.000003141 0.000003005 43 1 0.000000401 -0.000003695 -0.000001655 44 1 -0.000000486 0.000001045 0.000005761 45 1 0.000000345 -0.000002371 -0.000001762 46 1 -0.000000167 0.000001973 -0.000000305 47 1 0.000000207 -0.000000996 -0.000001201 48 1 -0.000000303 0.000003399 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005761 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000074 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= 1.05D-11 DEPred=-5.95D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-9.80882258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71783 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 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D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.194785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560112 2.612017 2 9 0 -3.552211 -0.911030 1.745670 3 9 0 -6.943074 -0.983062 -1.477797 4 8 0 -0.785010 0.298119 -1.230232 5 7 0 -2.192985 2.003650 0.778994 6 7 0 1.566532 -1.041456 0.239813 7 7 0 -1.985871 2.739941 -0.332068 8 7 0 -3.815942 3.469121 0.763730 9 7 0 8.688776 0.796589 -1.724854 10 6 0 -1.505402 -0.183548 -0.122288 11 6 0 -0.868995 -1.543429 0.285300 12 6 0 -1.379017 0.831681 1.039047 13 6 0 -2.976902 -0.398793 -0.489382 14 6 0 -0.780941 -2.493045 -0.912035 15 6 0 0.495680 -1.356655 0.897401 16 6 0 -3.934028 -0.757217 0.457716 17 6 0 -3.423582 -0.245670 -1.802501 18 6 0 2.664846 -0.936495 1.069399 19 6 0 -5.270649 -0.959332 0.161971 20 6 0 -4.756602 -0.439933 -2.153056 21 6 0 -3.293480 2.441147 1.410231 22 6 0 2.410088 -1.179584 2.391563 23 6 0 -5.655598 -0.793394 -1.159912 24 6 0 3.969122 -0.574427 0.483278 25 6 0 -2.982707 3.607685 -0.296138 26 6 0 5.153944 -0.668168 1.225124 27 6 0 4.027180 -0.126951 -0.842663 28 6 0 6.370092 -0.314423 0.662796 29 6 0 5.239196 0.227774 -1.415793 30 6 0 6.414215 0.136008 -0.662036 31 6 0 7.674196 0.501961 -1.251085 32 1 0 -1.523720 -1.975470 1.049607 33 1 0 -0.333123 1.138600 1.117532 34 1 0 -1.706398 0.406874 1.987934 35 1 0 -0.117200 -2.072682 -1.668185 36 1 0 -1.769027 -2.648676 -1.351104 37 1 0 -0.384581 -3.459324 -0.593038 38 1 0 -1.019290 1.235594 -1.346969 39 1 0 -2.698138 0.024325 -2.560901 40 1 0 -5.980148 -1.232964 0.932581 41 1 0 -5.100875 -0.322046 -3.173283 42 1 0 -3.660547 1.989062 2.321178 43 1 0 3.088550 -1.148476 3.231070 44 1 0 -3.105047 4.364399 -1.057525 45 1 0 5.132308 -1.031991 2.246698 46 1 0 3.108873 -0.059731 -1.414053 47 1 0 7.285580 -0.390041 1.238560 48 1 0 5.282057 0.576410 -2.441535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536146 4.239744 6.294797 0.000000 5 N 4.972936 3.358172 6.047884 2.988012 0.000000 6 N 2.561388 5.337242 8.681417 3.079812 4.867993 7 N 5.886513 4.483302 6.304546 2.865529 1.348881 8 N 7.040628 4.496608 5.884329 4.818473 2.186739 9 N 9.346849 12.837534 15.734769 9.499777 11.231161 10 C 3.803255 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119657 6.349564 2.386459 3.818174 12 C 3.568446 2.873870 6.370756 2.405651 1.450408 13 C 4.986780 2.364070 4.129026 2.416389 2.827550 14 C 3.954433 4.152843 6.369617 2.809246 5.007366 15 C 1.745487 4.159755 7.817685 2.984169 4.305182 16 C 5.219137 1.352134 3.584909 3.725482 3.279762 17 C 6.216643 3.612307 3.610541 2.754135 3.638396 18 C 2.535674 6.253782 9.939945 4.325978 5.685712 19 C 6.529117 2.337405 2.342309 4.862136 4.316479 20 C 7.368812 4.107621 2.351941 4.143654 4.597841 21 C 5.815139 3.378839 5.778014 4.225758 1.341996 22 C 1.715946 6.003192 10.123844 5.050709 5.824229 23 C 7.474330 3.588939 1.339634 4.991890 4.855151 24 C 3.982021 7.633963 11.094540 5.128277 6.686217 25 C 7.007670 4.991202 6.177037 4.081131 2.086264 26 C 4.701166 8.725084 12.399306 6.498743 7.830390 27 C 4.971836 8.047448 11.021924 4.846449 6.771979 28 C 6.076208 9.999032 13.500726 7.426590 8.872049 29 C 6.289644 9.411725 12.242454 6.027474 7.950355 30 C 6.757449 10.306454 13.428885 7.223432 8.924604 31 C 8.191463 11.705097 14.694260 8.461687 10.185163 32 H 2.791067 2.394225 6.061522 3.303417 4.044075 33 H 3.269990 3.867566 7.411385 2.534286 2.078944 34 H 3.209290 2.280918 6.431640 3.349234 2.061067 35 H 4.397433 4.980275 6.914917 2.501694 5.187876 36 H 4.821216 3.973558 5.437010 3.109099 5.134315 37 H 3.894863 4.690121 7.066011 3.832066 5.915816 38 H 5.159949 4.537411 6.326988 0.973331 2.546996 39 H 6.416323 4.488973 4.495267 2.346423 3.915074 40 H 6.945645 2.580626 2.607604 5.831932 4.984161 41 H 8.321793 5.190506 2.589462 4.773546 5.430025 42 H 5.669829 2.958628 5.834442 4.872423 2.128915 43 H 2.452487 6.809002 11.083063 6.082789 6.621419 44 H 7.964795 5.990660 6.595636 4.684766 3.126946 45 H 4.427670 8.699801 12.636816 6.990915 8.064068 46 H 4.900797 7.421495 10.094466 3.914610 6.097270 47 H 6.778662 10.862150 14.497754 8.467758 9.786938 48 H 7.115440 9.888855 12.361819 6.193061 8.263478 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613454 10.939130 13.027028 0.000000 10 C 3.209969 2.970125 4.411985 10.365817 0.000000 11 C 2.487135 4.469431 5.834300 10.043276 1.555770 12 C 3.581016 2.426867 3.601457 10.440347 1.547696 13 C 4.646239 3.295230 4.151511 11.791666 1.531797 14 C 2.990735 5.401144 6.896872 10.057729 2.546040 15 C 1.295568 4.944875 6.472717 8.867892 2.533826 16 C 5.512208 4.080341 4.239047 12.903996 2.561977 17 C 5.450281 3.625335 4.532015 12.157367 2.550763 18 C 1.380407 6.091754 7.842418 6.862883 4.402047 19 C 6.838117 4.971766 4.699945 14.195384 3.854832 20 C 6.787465 4.593968 4.967211 13.508906 3.841881 21 C 6.092464 2.198801 1.321991 12.494311 3.526310 22 C 2.315318 6.488860 7.938751 7.763509 4.758424 23 C 7.360702 5.161073 5.025312 14.443278 4.321192 24 C 2.459640 6.863801 8.777024 5.388012 5.521767 25 C 6.526663 1.322102 1.355286 12.089955 4.072604 26 C 3.738944 8.063313 9.888827 4.831452 6.811554 27 C 2.839518 6.681060 8.776492 4.833391 5.579571 28 C 4.876646 8.952151 10.866493 3.508778 7.915610 29 C 4.223794 7.725738 9.861652 3.509797 6.879821 30 C 5.069495 8.800613 10.853505 2.596070 7.944418 31 C 6.473675 9.958415 12.036893 1.157859 9.274110 32 H 3.328334 4.935353 5.914354 10.939700 2.141182 33 H 3.021874 2.719781 4.205536 9.465242 2.158579 34 H 3.983171 3.302078 3.914871 11.045194 2.200462 35 H 2.745695 5.332774 7.092706 9.261812 2.808154 36 H 4.029905 5.488409 6.788948 11.017041 2.767010 37 H 3.216608 6.408050 7.849739 10.085614 3.494074 38 H 3.793324 2.056055 4.155113 9.725331 1.936520 39 H 5.212226 3.584632 4.916225 11.443653 2.722621 40 H 7.580830 5.773868 5.178986 15.045211 4.715652 41 H 7.524699 5.210711 5.614629 13.910564 4.717539 42 H 6.390499 3.226154 2.154151 13.049833 3.916045 43 H 3.357917 7.318845 8.664986 7.727030 5.768925 44 H 7.261543 2.101834 2.150317 12.339727 4.910942 45 H 4.091752 8.458486 10.125729 5.636080 7.098672 46 H 2.465333 5.913144 8.071468 5.653778 4.793279 47 H 5.842033 9.910775 11.762755 3.486958 8.898085 48 H 4.859242 7.871054 10.070506 3.488244 7.212908 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530494 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168956 3.064413 1.393397 3.851139 4.491655 17 C 3.545279 3.662694 1.395439 3.581505 4.887164 18 C 3.670315 4.413638 5.877776 4.268768 2.216168 19 C 4.441952 4.372847 2.449437 4.864487 5.826600 20 C 4.719827 4.818154 2.436562 4.643412 6.142648 21 C 4.797963 2.528503 3.431328 6.004333 5.389251 22 C 3.914220 4.497978 6.158664 4.777197 2.434920 23 C 5.055962 5.075966 2.789396 5.168417 6.510608 24 C 4.938171 5.557752 7.015993 5.309529 3.584435 25 C 5.598199 3.472858 4.011141 6.515060 6.178057 26 C 6.158340 6.705501 8.314009 6.566619 4.720259 27 C 5.220272 5.804031 7.018253 5.359221 4.124499 28 C 7.352369 7.842436 9.418117 7.639618 5.970762 29 C 6.583379 7.084609 8.291869 6.625608 5.510193 30 C 7.534129 8.007004 9.407917 7.664509 6.299916 31 C 8.917971 9.344200 10.716223 8.976322 7.720203 32 H 1.095212 2.810898 2.639344 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721008 1.089966 2.898340 4.204262 3.024639 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170125 4.240025 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226431 2.446553 2.690524 3.761479 3.748611 39 H 3.728870 3.918103 2.132587 3.568130 4.905857 40 H 5.161322 5.044254 3.425975 5.658812 6.477104 41 H 5.600212 5.738209 3.423518 5.337444 6.997307 42 H 4.941260 2.861602 3.750796 6.231780 5.522245 43 H 4.949315 5.355851 7.154963 5.826332 3.494614 44 H 6.457983 4.455883 4.798667 7.242042 7.036862 45 H 6.334374 6.879611 8.581746 6.861399 4.839869 46 H 4.573029 5.191673 6.164952 4.615592 3.722043 47 H 8.290724 8.752580 10.406940 8.609091 6.866839 48 H 7.054416 7.519941 8.542384 6.965692 6.147734 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398105 4.190174 6.857572 4.126815 4.810235 22 C 6.645749 7.245280 1.368252 8.000832 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744995 1.475048 9.253364 9.116282 25 C 4.530528 4.160751 7.376254 5.128566 4.793544 26 C 9.120750 9.105986 2.508358 10.482710 10.472971 27 C 8.091296 7.513271 2.483404 9.388918 8.886502 28 C 10.315668 10.099429 3.779040 11.669343 11.478157 29 C 9.414260 8.684320 3.762842 10.693708 10.045166 30 C 10.446906 9.911034 4.266837 11.764982 11.284591 31 C 11.800695 11.136593 5.705031 13.103477 12.499018 32 H 2.764790 3.838777 4.315547 3.982450 4.802754 33 H 4.122620 4.471435 3.646390 5.449181 5.723257 34 H 2.942620 4.212117 4.664346 4.231376 5.212353 35 H 4.562683 3.779970 4.065104 5.580954 4.942167 36 H 3.396568 2.952244 5.333819 4.171886 3.800956 37 H 4.583017 4.585401 4.292711 5.540186 5.537593 38 H 3.965335 2.860467 4.912195 5.016837 4.174287 39 H 3.354144 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330065 4.696265 7.080709 3.993448 5.207698 43 H 7.560502 8.280082 2.212980 8.906815 9.541344 44 H 5.405008 4.680725 8.118803 5.875297 5.197060 45 H 9.245237 9.498293 2.735602 10.610037 10.839691 46 H 7.320687 6.546636 2.670844 8.573769 7.909259 47 H 11.252740 11.133511 4.656008 12.615150 12.510783 48 H 9.752971 8.767687 4.633069 10.977083 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758938 8.821418 0.000000 24 C 7.918227 2.537391 9.766435 0.000000 25 C 2.090236 7.695709 5.221106 8.150183 0.000000 26 C 9.003393 3.025041 11.070243 1.401045 9.316773 27 C 8.078535 3.766065 9.710869 1.400616 7.961452 28 C 10.076529 4.406673 12.172464 2.421670 10.187116 29 C 9.256997 4.947774 10.945537 2.421381 8.959750 30 C 10.190550 5.204640 12.115777 2.791943 10.024399 31 C 11.451330 6.618709 13.392896 4.230154 11.141231 32 H 4.771646 4.231918 4.832359 5.696925 5.925479 33 H 3.247463 3.810819 6.103121 4.673976 3.887819 34 H 2.644020 4.430036 5.190930 5.953021 4.134144 35 H 6.319814 4.864810 5.706905 4.855059 6.508473 36 H 5.987923 5.799206 4.310923 6.371328 6.459723 37 H 6.876797 4.681371 5.933982 5.332524 7.535318 38 H 3.771930 5.618749 5.064300 5.613397 3.253625 39 H 4.686720 7.215974 3.373129 7.353767 4.248600 40 H 4.576617 8.516310 2.162656 9.981158 5.824628 41 H 5.648939 9.387090 2.140922 9.782586 5.311063 42 H 1.081176 6.848203 4.882651 8.255979 3.151150 43 H 7.545274 1.079838 9.791166 2.941988 8.480709 44 H 3.134362 8.546852 5.754878 8.764128 1.080414 45 H 9.151845 2.730064 11.315513 2.161485 9.687419 46 H 7.431090 4.028037 8.798795 2.145881 7.197710 47 H 10.952699 5.071806 13.167743 3.406368 11.125414 48 H 9.584006 5.889869 11.097351 3.406282 9.060777 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427640 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806691 6.149000 8.075949 7.527915 8.390403 33 H 5.777880 4.945325 6.873947 6.188545 7.049726 34 H 6.985834 6.416476 8.216200 7.736841 8.546348 35 H 6.174858 4.652230 7.114064 5.834962 6.967786 36 H 7.647673 6.341422 8.703435 7.575839 8.671490 37 H 6.463090 5.534497 7.555999 6.774842 7.691216 38 H 6.953329 5.251449 7.813108 6.339486 7.545543 39 H 8.744640 6.942992 9.630148 8.022090 9.308767 40 H 11.152245 10.223569 12.387288 11.555184 12.571281 41 H 11.163651 9.422911 12.095397 10.502768 11.794638 42 H 9.271324 8.578377 10.424489 9.811855 10.669311 43 H 2.918966 4.303468 4.249728 5.302139 5.278846 44 H 9.937211 8.431314 10.706500 9.320215 10.423630 45 H 1.084642 3.403609 2.134422 3.874568 3.386479 46 H 3.393784 1.083648 3.874754 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407972 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374534 3.334601 0.000000 34 H 9.924506 2.566980 1.782948 0.000000 35 H 8.216363 3.061723 4.256663 4.694779 0.000000 36 H 9.955450 2.505353 4.743357 4.526530 1.777876 37 H 9.003815 2.489527 4.906078 4.832815 1.774882 38 H 8.724913 4.038435 2.560078 3.504350 3.444072 39 H 10.465614 4.291178 4.512845 4.671380 3.443199 40 H 13.936264 4.519376 6.127594 4.697635 6.468637 41 H 12.945125 5.776041 6.578452 6.220286 5.492455 42 H 11.977016 4.679790 3.639202 2.536350 6.705825 43 H 6.621314 5.168726 4.626619 5.191919 5.927368 44 H 11.451985 6.865460 4.777051 5.185851 7.122931 45 H 4.587885 6.828315 5.988107 6.993224 6.630738 46 H 4.602633 5.585749 4.437596 5.914225 3.811050 47 H 2.673017 8.952824 7.771489 9.058272 8.129060 48 H 2.673021 8.063421 6.671826 8.275713 6.063641 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797240 0.000000 39 H 3.077627 4.621779 2.399861 0.000000 40 H 4.995296 6.212452 5.991681 4.955479 0.000000 41 H 4.453622 6.224436 4.735082 2.503623 4.296628 42 H 6.210645 6.993534 4.582494 5.349870 4.205973 43 H 6.844193 5.659193 6.596710 8.270922 9.355826 44 H 7.145233 8.296223 3.771417 4.611069 6.599788 45 H 7.948980 6.662741 7.476533 9.249038 11.191692 46 H 5.522726 4.943229 4.327135 5.919772 9.460098 47 H 9.684715 8.462069 8.848645 10.690287 13.296002 48 H 7.829943 7.198254 6.429585 8.000160 11.895198 41 42 43 44 45 41 H 0.000000 42 H 6.132280 0.000000 43 H 10.429065 7.498157 0.000000 44 H 5.515662 4.167306 9.335121 0.000000 45 H 11.601649 9.297667 2.271454 10.387153 0.000000 46 H 8.400218 7.998409 4.771052 7.636285 4.294261 47 H 13.148888 11.253883 4.707481 11.655121 2.462726 48 H 10.447390 10.229818 6.321799 9.306334 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465546660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3441 3136. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000424 -0.000003223 -0.000002013 2 9 0.000000357 -0.000002342 -0.000000538 3 9 -0.000000053 0.000001262 -0.000000268 4 8 -0.000000290 0.000001491 0.000000642 5 7 -0.000000403 -0.000001317 0.000003099 6 7 -0.000000108 -0.000000200 -0.000001025 7 7 -0.000000170 -0.000000127 0.000003579 8 7 -0.000000265 -0.000001983 0.000004588 9 7 -0.000000394 0.000002708 0.000000183 10 6 -0.000000097 0.000000078 -0.000000100 11 6 0.000000254 -0.000000324 -0.000001683 12 6 0.000000013 -0.000001330 0.000001154 13 6 -0.000000052 0.000000307 0.000000037 14 6 0.000000067 0.000000996 -0.000002821 15 6 0.000000061 -0.000001054 -0.000001613 16 6 0.000000250 -0.000000901 -0.000000624 17 6 -0.000000120 0.000001852 0.000000379 18 6 0.000000467 -0.000001053 -0.000001221 19 6 0.000000166 -0.000000599 -0.000000384 20 6 -0.000000122 0.000002204 0.000000099 21 6 0.000000250 -0.000001477 0.000003419 22 6 0.000000321 -0.000002696 -0.000001711 23 6 -0.000000249 0.000000941 -0.000000311 24 6 0.000000094 -0.000000411 -0.000001104 25 6 -0.000000267 0.000000708 0.000005169 26 6 0.000000172 -0.000000988 -0.000001408 27 6 0.000000099 0.000001328 -0.000000556 28 6 0.000000032 -0.000000250 -0.000001191 29 6 -0.000000071 0.000001991 -0.000000020 30 6 -0.000000150 0.000001335 -0.000000538 31 6 -0.000000196 0.000002041 -0.000000123 32 1 0.000000227 -0.000001412 -0.000002057 33 1 0.000000068 -0.000001386 0.000001518 34 1 0.000000155 -0.000002516 0.000000778 35 1 -0.000000059 0.000001990 -0.000002350 36 1 0.000000015 0.000001437 -0.000002945 37 1 0.000000195 0.000000634 -0.000004051 38 1 -0.000000251 0.000001506 0.000001717 39 1 -0.000000330 0.000002904 0.000000447 40 1 0.000000160 -0.000001608 -0.000000741 41 1 -0.000000358 0.000003442 0.000000296 42 1 0.000000155 -0.000003107 0.000002818 43 1 0.000000507 -0.000003752 -0.000001555 44 1 -0.000000467 0.000000978 0.000005720 45 1 0.000000308 -0.000002353 -0.000001504 46 1 -0.000000182 0.000001901 -0.000000298 47 1 0.000000139 -0.000000937 -0.000001146 48 1 -0.000000301 0.000003308 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005720 RMS 0.000001587 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 0.000000089 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= 2.59D-11 DEPred=-4.19D-11 R=-6.18D-01 Trust test=-6.18D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.42655671D-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: 0.45609 0.54391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 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1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00323 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 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0.00000 0.00000 -0.81315 D7 1.30980 -0.00000 -0.00000 0.00000 0.00000 1.30980 D8 3.02886 0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 0.00000 0.00000 -0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 -0.00000 0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 -0.00000 -0.00000 -0.00000 1.05513 D12 3.12547 -0.00000 -0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 -0.00000 -0.00000 0.00000 -0.00000 1.96439 D14 -2.24265 0.00000 -0.00000 -0.00000 -0.00000 -2.24266 D15 -0.17232 -0.00000 -0.00000 -0.00000 -0.00000 -0.17232 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 0.00000 0.00000 0.00000 -3.01883 D19 0.12907 -0.00000 0.00000 -0.00000 0.00000 0.12907 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 -0.00000 0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 -0.00000 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-3.12619 D61 1.05630 -0.00000 -0.00000 0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 0.00000 -0.00000 -1.03710 D63 1.86226 -0.00000 -0.00000 0.00000 0.00000 1.86226 D64 -1.28022 -0.00000 -0.00000 0.00000 0.00000 -1.28021 D65 -2.25864 -0.00000 -0.00000 0.00000 0.00000 -2.25864 D66 0.88207 0.00000 -0.00000 0.00000 0.00000 0.88207 D67 -0.17269 -0.00000 -0.00000 0.00000 0.00000 -0.17269 D68 2.96802 0.00000 -0.00000 0.00000 0.00000 2.96802 D69 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 -0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 -0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 -0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 0.00000 -0.00000 0.00000 0.00000 0.00557 D86 -3.12598 -0.00000 -0.00000 0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95422 -0.00000 -0.00004 -0.00000 -0.00004 -2.95426 D90 0.18755 -0.00000 -0.00004 0.00000 -0.00004 0.18751 D91 0.19626 -0.00000 -0.00004 0.00000 -0.00004 0.19622 D92 -2.94515 -0.00000 -0.00004 0.00000 -0.00004 -2.94520 D93 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D94 -0.00121 0.00000 -0.00000 0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02234 D103 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D105 3.13463 0.00000 0.00000 -0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.064354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560124 2.612011 2 9 0 -3.552210 -0.911030 1.745667 3 9 0 -6.943074 -0.983056 -1.477799 4 8 0 -0.785011 0.298127 -1.230231 5 7 0 -2.192986 2.003648 0.779004 6 7 0 1.566532 -1.041454 0.239811 7 7 0 -1.985873 2.739943 -0.332055 8 7 0 -3.815947 3.469114 0.763744 9 7 0 8.688778 0.796584 -1.724856 10 6 0 -1.505402 -0.183544 -0.122289 11 6 0 -0.868995 -1.543428 0.285293 12 6 0 -1.379016 0.831679 1.039050 13 6 0 -2.976901 -0.398789 -0.489384 14 6 0 -0.780941 -2.493039 -0.912045 15 6 0 0.495680 -1.356657 0.897396 16 6 0 -3.934027 -0.757215 0.457714 17 6 0 -3.423582 -0.245663 -1.802502 18 6 0 2.664847 -0.936498 1.069397 19 6 0 -5.270648 -0.959330 0.161969 20 6 0 -4.756601 -0.439927 -2.153057 21 6 0 -3.293481 2.441140 1.410243 22 6 0 2.410088 -1.179594 2.391561 23 6 0 -5.655597 -0.793389 -1.159915 24 6 0 3.969122 -0.574428 0.483278 25 6 0 -2.982710 3.607687 -0.296121 26 6 0 5.153939 -0.668127 1.225138 27 6 0 4.027187 -0.126994 -0.842678 28 6 0 6.370086 -0.314383 0.662809 29 6 0 5.239202 0.227729 -1.415808 30 6 0 6.414216 0.136005 -0.662037 31 6 0 7.674197 0.501956 -1.251087 32 1 0 -1.523720 -1.975471 1.049599 33 1 0 -0.333123 1.138598 1.117535 34 1 0 -1.706395 0.406867 1.987936 35 1 0 -0.117201 -2.072674 -1.668194 36 1 0 -1.769028 -2.648669 -1.351114 37 1 0 -0.384580 -3.459319 -0.593052 38 1 0 -1.019290 1.235602 -1.346964 39 1 0 -2.698138 0.024334 -2.560901 40 1 0 -5.980147 -1.232963 0.932578 41 1 0 -5.100874 -0.322037 -3.173284 42 1 0 -3.660547 1.989050 2.321187 43 1 0 3.088549 -1.148494 3.231068 44 1 0 -3.105052 4.364403 -1.057506 45 1 0 5.132299 -1.031913 2.246725 46 1 0 3.108883 -0.059806 -1.414077 47 1 0 7.285570 -0.389968 1.238584 48 1 0 5.282068 0.576332 -2.441561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437723 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972937 3.358166 6.047884 2.988012 0.000000 6 N 2.561388 5.337241 8.681417 3.079815 4.867993 7 N 5.886515 4.483297 6.304546 2.865529 1.348881 8 N 7.040629 4.496598 5.884323 4.818472 2.186739 9 N 9.346851 12.837533 15.734768 9.499778 11.231166 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119657 6.349562 2.386460 3.818173 12 C 3.568448 2.873867 6.370756 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954432 4.152844 6.369616 2.809247 5.007366 15 C 1.745487 4.159755 7.817684 2.984171 4.305182 16 C 5.219136 1.352134 3.584909 3.725481 3.279759 17 C 6.216643 3.612307 3.610541 2.754135 3.638398 18 C 2.535674 6.253781 9.939945 4.325980 5.685712 19 C 6.529116 2.337405 2.342309 4.862135 4.316477 20 C 7.368811 4.107621 2.351941 4.143653 4.597843 21 C 5.815140 3.378830 5.778013 4.225758 1.341996 22 C 1.715946 6.003191 10.123843 5.050712 5.824230 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982022 7.633961 11.094540 5.128279 6.686218 25 C 7.007672 4.991195 6.177035 4.081131 2.086264 26 C 4.701166 8.725078 12.399305 6.498739 7.830372 27 C 4.971838 8.047453 11.021925 4.846460 6.772004 28 C 6.076208 9.999027 13.500724 7.426586 8.872033 29 C 6.289646 9.411728 12.242455 6.027482 7.950378 30 C 6.757450 10.306453 13.428885 7.223434 8.924607 31 C 8.191464 11.705096 14.694259 8.461689 10.185167 32 H 2.791067 2.394225 6.061520 3.303417 4.044073 33 H 3.269995 3.867564 7.411385 2.534285 2.078943 34 H 3.209289 2.280917 6.431642 3.349234 2.061067 35 H 4.397434 4.980276 6.914915 2.501695 5.187876 36 H 4.821215 3.973560 5.437009 3.109101 5.134315 37 H 3.894861 4.690124 7.066010 3.832068 5.915816 38 H 5.159951 4.537409 6.326988 0.973331 2.546997 39 H 6.416323 4.488973 4.495267 2.346423 3.915077 40 H 6.945644 2.580627 2.607604 5.831931 4.984158 41 H 8.321793 5.190506 2.589462 4.773546 5.430028 42 H 5.669829 2.958619 5.834440 4.872422 2.128915 43 H 2.452487 6.809000 11.083062 6.082793 6.621422 44 H 7.964798 5.990652 6.595633 4.684765 3.126946 45 H 4.427670 8.699792 12.636815 6.990907 8.064034 46 H 4.900798 7.421505 10.094468 3.914630 6.097316 47 H 6.778662 10.862142 14.497752 8.467751 9.786912 48 H 7.115442 9.888862 12.361821 6.193074 8.263516 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613454 10.939136 13.027036 0.000000 10 C 3.209970 2.970124 4.411982 10.365817 0.000000 11 C 2.487135 4.469430 5.834296 10.043275 1.555770 12 C 3.581015 2.426866 3.601457 10.440348 1.547696 13 C 4.646239 3.295229 4.151507 11.791665 1.531796 14 C 2.990737 5.401144 6.896869 10.057726 2.546041 15 C 1.295568 4.944875 6.472716 8.867892 2.533827 16 C 5.512208 4.080338 4.239040 12.903996 2.561977 17 C 5.450281 3.625337 4.532013 12.157366 2.550762 18 C 1.380407 6.091755 7.842418 6.862883 4.402048 19 C 6.838117 4.971763 4.699937 14.195383 3.854831 20 C 6.787464 4.593970 4.967209 13.508905 3.841881 21 C 6.092463 2.198801 1.321991 12.494316 3.526309 22 C 2.315317 6.488862 7.938752 7.763512 4.758425 23 C 7.360701 5.161072 5.025307 14.443277 4.321192 24 C 2.459640 6.863803 8.777027 5.388012 5.521767 25 C 6.526664 1.322102 1.355286 12.089963 4.072603 26 C 3.738947 8.063294 9.888806 4.831452 6.811549 27 C 2.839514 6.681089 8.776521 4.833391 5.579578 28 C 4.876647 8.952135 10.866476 3.508778 7.915605 29 C 4.223790 7.725765 9.861681 3.509797 6.879827 30 C 5.069495 8.800618 10.853511 2.596070 7.944418 31 C 6.473674 9.958421 12.036900 1.157859 9.274110 32 H 3.328334 4.935351 5.914349 10.939699 2.141182 33 H 3.021873 2.719779 4.205536 9.465244 2.158579 34 H 3.983168 3.302077 3.914871 11.045194 2.200462 35 H 2.745697 5.332774 7.092704 9.261809 2.808154 36 H 4.029906 5.488410 6.788945 11.017039 2.767011 37 H 3.216609 6.408051 7.849736 10.085609 3.494075 38 H 3.793325 2.056055 4.155112 9.725333 1.936520 39 H 5.212227 3.584635 4.916226 11.443652 2.722620 40 H 7.580829 5.773865 5.178977 15.045211 4.715652 41 H 7.524699 5.210714 5.614629 13.910563 4.717539 42 H 6.390496 3.226154 2.154151 13.049838 3.916043 43 H 3.357917 7.318849 8.664990 7.727035 5.768927 44 H 7.261544 2.101835 2.150317 12.339737 4.910940 45 H 4.091758 8.458450 10.125689 5.636080 7.098664 46 H 2.465325 5.913198 8.071521 5.653778 4.793293 47 H 5.842035 9.910747 11.762724 3.486958 8.898077 48 H 4.859238 7.871098 10.070553 3.488244 7.212917 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491654 17 C 3.545278 3.662695 1.395439 3.581503 4.887164 18 C 3.670316 4.413637 5.877776 4.268769 2.216169 19 C 4.441951 4.372846 2.449436 4.864487 5.826599 20 C 4.719825 4.818155 2.436562 4.643410 6.142647 21 C 4.797961 2.528503 3.431327 6.004332 5.389250 22 C 3.914220 4.497978 6.158665 4.777197 2.434920 23 C 5.055961 5.075967 2.789396 5.168416 6.510607 24 C 4.938171 5.557751 7.015994 5.309529 3.584436 25 C 5.598197 3.472857 4.011139 6.515060 6.178057 26 C 6.158344 6.705486 8.314006 6.566632 4.720261 27 C 5.220268 5.804049 7.018258 5.359205 4.124496 28 C 7.352372 7.842423 9.418113 7.639627 5.970764 29 C 6.583374 7.084624 8.291872 6.625594 5.510191 30 C 7.534128 8.007005 9.407917 7.664507 6.299916 31 C 8.917970 9.344202 10.716223 8.976320 7.720203 32 H 1.095212 2.810897 2.639343 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721007 1.089966 2.898341 4.204261 3.024636 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690525 3.761480 3.748612 39 H 3.728869 3.918104 2.132587 3.568128 4.905856 40 H 5.161322 5.044253 3.425975 5.658813 6.477104 41 H 5.600210 5.738210 3.423518 5.337441 6.997306 42 H 4.941258 2.861602 3.750794 6.231777 5.522242 43 H 4.949315 5.355853 7.154964 5.826332 3.494614 44 H 6.457981 4.455882 4.798665 7.242041 7.036863 45 H 6.334382 6.879584 8.581741 6.861423 4.839875 46 H 4.573020 5.191707 6.164961 4.615561 3.722038 47 H 8.290728 8.752559 10.406934 8.609107 6.866842 48 H 7.054409 7.519966 8.542390 6.965669 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190175 6.857571 4.126811 4.810236 22 C 6.645748 7.245280 1.368252 8.000831 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744995 1.475048 9.253364 9.116282 25 C 4.530523 4.160752 7.376256 5.128562 4.793545 26 C 9.120746 9.105984 2.508358 10.482707 10.472969 27 C 8.091299 7.513275 2.483404 9.388920 8.886504 28 C 10.315664 10.099426 3.779040 11.669340 11.478155 29 C 9.414263 8.684323 3.762842 10.693710 10.045167 30 C 10.446905 9.911034 4.266837 11.764981 11.284591 31 C 11.800694 11.136592 5.705032 13.103476 12.499017 32 H 2.764789 3.838775 4.315548 3.982449 4.802752 33 H 4.122619 4.471435 3.646390 5.449180 5.723257 34 H 2.942620 4.212119 4.664343 4.231377 5.212355 35 H 4.562683 3.779968 4.065106 5.580954 4.942164 36 H 3.396568 2.952243 5.333821 4.171886 3.800954 37 H 4.583017 4.585399 4.292711 5.540186 5.537591 38 H 3.965335 2.860469 4.912197 5.016837 4.174288 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330060 4.696265 7.080707 3.993444 5.207699 43 H 7.560501 8.280083 2.212981 8.906814 9.541344 44 H 5.405003 4.680726 8.118805 5.875291 5.197060 45 H 9.245231 9.498291 2.735603 10.610032 10.839690 46 H 7.320695 6.546642 2.670843 8.573775 7.909262 47 H 11.252733 11.133507 4.656008 12.615145 12.510780 48 H 9.752977 8.767691 4.633069 10.977087 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758937 8.821417 0.000000 24 C 7.918228 2.537392 9.766435 0.000000 25 C 2.090236 7.695710 5.221104 8.150185 0.000000 26 C 9.003372 3.025039 11.070241 1.401045 9.316752 27 C 8.078561 3.766069 9.710871 1.400616 7.961483 28 C 10.076513 4.406673 12.172462 2.421670 10.187098 29 C 9.257021 4.947778 10.945539 2.421381 8.959780 30 C 10.190553 5.204643 12.115777 2.791943 10.024405 31 C 11.451335 6.618711 13.392895 4.230154 11.141238 32 H 4.771642 4.231918 4.832357 5.696926 5.925476 33 H 3.247463 3.810821 6.103121 4.673976 3.887819 34 H 2.644020 4.430034 5.190932 5.953018 4.134144 35 H 6.319813 4.864811 5.706904 4.855060 6.508473 36 H 5.987922 5.799207 4.310922 6.371329 6.459723 37 H 6.876795 4.681370 5.933981 5.332524 7.535318 38 H 3.771930 5.618751 5.064300 5.613399 3.253625 39 H 4.686723 7.215975 3.373129 7.353768 4.248603 40 H 4.576612 8.516309 2.162656 9.981157 5.824622 41 H 5.648941 9.387090 2.140922 9.782586 5.311066 42 H 1.081176 6.848202 4.882649 8.255979 3.151150 43 H 7.545276 1.079838 9.791166 2.941991 8.480713 44 H 3.134362 8.546855 5.754875 8.764132 1.080414 45 H 9.151807 2.730059 11.315511 2.161485 9.687380 46 H 7.431136 4.028042 8.798799 2.145881 7.197766 47 H 10.952670 5.071804 13.167740 3.406368 11.125383 48 H 9.584046 5.889873 11.097354 3.406282 9.060827 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806695 6.148996 8.075952 7.527911 8.390403 33 H 5.777861 4.945347 6.873932 6.188563 7.049727 34 H 6.985818 6.416489 8.216186 7.736852 8.546347 35 H 6.174871 4.652214 7.114074 5.834947 6.967784 36 H 7.647685 6.341408 8.703445 7.575826 8.671488 37 H 6.463108 5.534473 7.556013 6.774820 7.691212 38 H 6.953319 5.251466 7.813099 6.339501 7.545545 39 H 8.744638 6.942995 9.630147 8.022093 9.308767 40 H 11.152242 10.223572 12.387285 11.555187 12.571281 41 H 11.163650 9.422912 12.095396 10.502769 11.794637 42 H 9.271304 8.578399 10.424473 9.811877 10.669314 43 H 2.918962 4.303476 4.249727 5.302146 5.278850 44 H 9.937190 8.431348 10.706482 9.320249 10.423637 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374536 3.334601 0.000000 34 H 9.924505 2.566979 1.782948 0.000000 35 H 8.216360 3.061722 4.256662 4.694778 0.000000 36 H 9.955448 2.505353 4.743358 4.526530 1.777876 37 H 9.003811 2.489528 4.906078 4.832813 1.774882 38 H 8.724915 4.038435 2.560076 3.504350 3.444074 39 H 10.465613 4.291176 4.512845 4.671381 3.443196 40 H 13.936264 4.519375 6.127593 4.697636 6.468637 41 H 12.945125 5.776039 6.578453 6.220288 5.492452 42 H 11.977020 4.679786 3.639203 2.536350 6.705823 43 H 6.621318 5.168726 4.626624 5.191918 5.927369 44 H 11.451994 6.865457 4.777050 5.185851 7.122931 45 H 4.587884 6.828324 5.988074 6.993196 6.630763 46 H 4.602633 5.585740 4.437639 5.914252 3.811015 47 H 2.673017 8.952829 7.771464 9.058251 8.129076 48 H 2.673021 8.063414 6.671856 8.275734 6.063615 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077625 4.621776 2.399864 0.000000 40 H 4.995297 6.212453 5.991680 4.955479 0.000000 41 H 4.453619 6.224433 4.735084 2.503623 4.296627 42 H 6.210642 6.993531 4.582494 5.349872 4.205966 43 H 6.844192 5.659190 6.596713 8.270923 9.355824 44 H 7.145232 8.296223 3.771416 4.611071 6.599781 45 H 7.949003 6.662777 7.476515 9.249036 11.191688 46 H 5.522698 4.943184 4.327170 5.919779 9.460104 47 H 9.684731 8.462093 8.848629 10.690284 13.295997 48 H 7.829920 7.198220 6.429610 8.000164 11.895202 41 42 43 44 45 41 H 0.000000 42 H 6.132282 0.000000 43 H 10.429066 7.498158 0.000000 44 H 5.515663 4.167306 9.335127 0.000000 45 H 11.601649 9.297630 2.271439 10.387113 0.000000 46 H 8.400220 7.998450 4.771061 7.636345 4.294261 47 H 13.148886 11.253855 4.707477 11.655089 2.462725 48 H 10.447391 10.229854 6.321808 9.306389 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466466789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1621 871. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000414 -0.000003105 -0.000001888 2 9 0.000000258 -0.000002420 -0.000000587 3 9 -0.000000076 0.000001251 -0.000000281 4 8 -0.000000136 0.000001384 0.000000567 5 7 -0.000000004 -0.000001055 0.000002620 6 7 0.000000212 -0.000000151 -0.000001347 7 7 -0.000000390 0.000000246 0.000003746 8 7 -0.000000268 -0.000001075 0.000004736 9 7 -0.000000158 0.000002763 0.000000074 10 6 0.000000010 0.000000057 0.000000058 11 6 0.000000136 -0.000000436 -0.000001701 12 6 0.000000093 -0.000001359 0.000001334 13 6 0.000000030 0.000000340 -0.000000078 14 6 0.000000092 0.000001010 -0.000002815 15 6 0.000000095 -0.000001119 -0.000001483 16 6 0.000000029 -0.000000899 -0.000000341 17 6 -0.000000186 0.000001894 0.000000195 18 6 0.000000182 -0.000001097 -0.000001270 19 6 0.000000111 -0.000000615 -0.000000430 20 6 -0.000000234 0.000002216 0.000000140 21 6 -0.000000013 -0.000002088 0.000003514 22 6 0.000000357 -0.000002753 -0.000001663 23 6 -0.000000080 0.000000948 -0.000000266 24 6 0.000000048 -0.000000329 -0.000001035 25 6 -0.000000182 -0.000000010 0.000004801 26 6 0.000000234 -0.000001120 -0.000001291 27 6 -0.000000042 0.000001333 -0.000000522 28 6 0.000000148 -0.000000310 -0.000001220 29 6 0.000000014 0.000002144 -0.000000070 30 6 0.000000088 0.000001320 -0.000000505 31 6 -0.000000668 0.000001958 0.000000080 32 1 0.000000261 -0.000001393 -0.000002098 33 1 0.000000036 -0.000001431 0.000001544 34 1 0.000000189 -0.000002565 0.000000801 35 1 -0.000000034 0.000002001 -0.000002389 36 1 0.000000039 0.000001479 -0.000002907 37 1 0.000000192 0.000000662 -0.000004030 38 1 -0.000000293 0.000001514 0.000001730 39 1 -0.000000294 0.000002885 0.000000450 40 1 0.000000185 -0.000001607 -0.000000722 41 1 -0.000000333 0.000003438 0.000000304 42 1 0.000000077 -0.000003140 0.000002986 43 1 0.000000428 -0.000003728 -0.000001616 44 1 -0.000000466 0.000001025 0.000005774 45 1 0.000000327 -0.000002406 -0.000001707 46 1 -0.000000175 0.000001994 -0.000000276 47 1 0.000000107 -0.000001032 -0.000001198 48 1 -0.000000360 0.000003388 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005774 RMS 0.000001587 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 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= -1.23D-11 DEPred=-4.06D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.32933535D-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: 0.50968 0.49032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 0.00000 -0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 -0.00000 0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 0.00000 1.91588 A31 1.92916 0.00000 -0.00000 0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 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-0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.425868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560122 2.612013 2 9 0 -3.552210 -0.911023 1.745670 3 9 0 -6.943075 -0.983058 -1.477795 4 8 0 -0.785011 0.298122 -1.230234 5 7 0 -2.192984 2.003650 0.778997 6 7 0 1.566532 -1.041453 0.239812 7 7 0 -1.985872 2.739942 -0.332064 8 7 0 -3.815944 3.469116 0.763736 9 7 0 8.688776 0.796589 -1.724853 10 6 0 -1.505402 -0.183546 -0.122290 11 6 0 -0.868995 -1.543428 0.285296 12 6 0 -1.379014 0.831681 1.039047 13 6 0 -2.976902 -0.398791 -0.489383 14 6 0 -0.780942 -2.493043 -0.912040 15 6 0 0.495679 -1.356657 0.897398 16 6 0 -3.934027 -0.757213 0.457716 17 6 0 -3.423582 -0.245670 -1.802502 18 6 0 2.664846 -0.936497 1.069398 19 6 0 -5.270648 -0.959327 0.161972 20 6 0 -4.756602 -0.439933 -2.153056 21 6 0 -3.293479 2.441144 1.410236 22 6 0 2.410088 -1.179594 2.391562 23 6 0 -5.655598 -0.793391 -1.159912 24 6 0 3.969122 -0.574427 0.483279 25 6 0 -2.982709 3.607686 -0.296130 26 6 0 5.153942 -0.668149 1.225131 27 6 0 4.027183 -0.126969 -0.842669 28 6 0 6.370089 -0.314404 0.662802 29 6 0 5.239199 0.227756 -1.415798 30 6 0 6.414215 0.136008 -0.662035 31 6 0 7.674195 0.501961 -1.251084 32 1 0 -1.523721 -1.975470 1.049603 33 1 0 -0.333121 1.138600 1.117529 34 1 0 -1.706392 0.406872 1.987933 35 1 0 -0.117201 -2.072679 -1.668190 36 1 0 -1.769028 -2.648673 -1.351109 37 1 0 -0.384582 -3.459322 -0.593045 38 1 0 -1.019291 1.235597 -1.346970 39 1 0 -2.698139 0.024325 -2.560902 40 1 0 -5.980147 -1.232958 0.932582 41 1 0 -5.100876 -0.322046 -3.173283 42 1 0 -3.660544 1.989056 2.321182 43 1 0 3.088550 -1.148492 3.231068 44 1 0 -3.105051 4.364400 -1.057517 45 1 0 5.132304 -1.031957 2.246710 46 1 0 3.108877 -0.059763 -1.414063 47 1 0 7.285575 -0.390008 1.238572 48 1 0 5.282061 0.576378 -2.441545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536150 4.239743 6.294796 0.000000 5 N 4.972939 3.358164 6.047884 2.988013 0.000000 6 N 2.561388 5.337240 8.681417 3.079814 4.867991 7 N 5.886517 4.483295 6.304545 2.865530 1.348881 8 N 7.040631 4.496595 5.884323 4.818472 2.186739 9 N 9.346850 12.837531 15.734769 9.499777 11.231160 10 C 3.803258 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568450 2.873867 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152846 6.369617 2.809246 5.007366 15 C 1.745487 4.159755 7.817684 2.984172 4.305181 16 C 5.219136 1.352134 3.584909 3.725481 3.279759 17 C 6.216643 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253781 9.939945 4.325981 5.685711 19 C 6.529116 2.337405 2.342309 4.862135 4.316477 20 C 7.368811 4.107621 2.351941 4.143653 4.597844 21 C 5.815141 3.378828 5.778013 4.225758 1.341996 22 C 1.715946 6.003191 10.123843 5.050714 5.824232 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633961 11.094540 5.128280 6.686215 25 C 7.007674 4.991193 6.177035 4.081132 2.086264 26 C 4.701166 8.725080 12.399306 6.498743 7.830380 27 C 4.971837 8.047449 11.021925 4.846455 6.771987 28 C 6.076208 9.999028 13.500725 7.426590 8.872040 29 C 6.289645 9.411724 12.242455 6.027478 7.950362 30 C 6.757450 10.306451 13.428885 7.223434 8.924603 31 C 8.191463 11.705094 14.694260 8.461688 10.185162 32 H 2.791067 2.394227 6.061520 3.303417 4.044073 33 H 3.269997 3.867563 7.411385 2.534285 2.078943 34 H 3.209290 2.280916 6.431642 3.349234 2.061067 35 H 4.397433 4.980278 6.914917 2.501694 5.187876 36 H 4.821214 3.973563 5.437010 3.109100 5.134316 37 H 3.894860 4.690126 7.066010 3.832067 5.915816 38 H 5.159954 4.537408 6.326987 0.973331 2.546997 39 H 6.416323 4.488973 4.495267 2.346422 3.915078 40 H 6.945644 2.580627 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773545 5.430029 42 H 5.669829 2.958617 5.834441 4.872423 2.128915 43 H 2.452487 6.809001 11.083062 6.082795 6.621424 44 H 7.964800 5.990651 6.595632 4.684766 3.126947 45 H 4.427670 8.699796 12.636815 6.990914 8.064052 46 H 4.900797 7.421498 10.094468 3.914619 6.097287 47 H 6.778662 10.862145 14.497753 8.467756 9.786924 48 H 7.115440 9.888856 12.361821 6.193067 8.263492 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939131 13.027030 0.000000 10 C 3.209969 2.970124 4.411983 10.365816 0.000000 11 C 2.487135 4.469430 5.834297 10.043275 1.555770 12 C 3.581012 2.426866 3.601457 10.440344 1.547696 13 C 4.646238 3.295229 4.151507 11.791665 1.531796 14 C 2.990737 5.401144 6.896869 10.057729 2.546041 15 C 1.295568 4.944875 6.472716 8.867892 2.533827 16 C 5.512207 4.080337 4.239039 12.903995 2.561977 17 C 5.450281 3.625338 4.532015 12.157367 2.550762 18 C 1.380407 6.091755 7.842417 6.862883 4.402048 19 C 6.838116 4.971762 4.699936 14.195382 3.854831 20 C 6.787464 4.593970 4.967210 13.508906 3.841881 21 C 6.092461 2.198801 1.321991 12.494310 3.526309 22 C 2.315317 6.488864 7.938753 7.763510 4.758426 23 C 7.360701 5.161072 5.025307 14.443277 4.321192 24 C 2.459640 6.863802 8.777024 5.388012 5.521767 25 C 6.526662 1.322102 1.355286 12.089957 4.072603 26 C 3.738946 8.063305 9.888817 4.831451 6.811552 27 C 2.839516 6.681072 8.776503 4.833390 5.579573 28 C 4.876646 8.952143 10.866485 3.508777 7.915608 29 C 4.223792 7.725749 9.861663 3.509796 6.879823 30 C 5.069495 8.800614 10.853506 2.596070 7.944417 31 C 6.473674 9.958417 12.036894 1.157859 9.274109 32 H 3.328334 4.935351 5.914349 10.939699 2.141182 33 H 3.021870 2.719780 4.205536 9.465238 2.158579 34 H 3.983165 3.302077 3.914871 11.045189 2.200462 35 H 2.745698 5.332775 7.092705 9.261811 2.808154 36 H 4.029907 5.488410 6.788945 11.017041 2.767010 37 H 3.216611 6.408051 7.849736 10.085613 3.494074 38 H 3.793325 2.056056 4.155112 9.725332 1.936520 39 H 5.212226 3.584637 4.916228 11.443653 2.722620 40 H 7.580829 5.773863 5.178975 15.045210 4.715652 41 H 7.524699 5.210714 5.614631 13.910564 4.717539 42 H 6.390494 3.226154 2.154151 13.049831 3.916043 43 H 3.357917 7.318852 8.664992 7.727032 5.768928 44 H 7.261543 2.101835 2.150317 12.339732 4.910941 45 H 4.091755 8.458471 10.125711 5.636079 7.098669 46 H 2.465329 5.913166 8.071490 5.653778 4.793284 47 H 5.842034 9.910763 11.762740 3.486957 8.898081 48 H 4.859240 7.871072 10.070525 3.488244 7.212911 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859985 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670316 4.413636 5.877776 4.268769 2.216169 19 C 4.441951 4.372846 2.449436 4.864489 5.826599 20 C 4.719825 4.818155 2.436562 4.643410 6.142647 21 C 4.797960 2.528503 3.431327 6.004332 5.389249 22 C 3.914220 4.497979 6.158665 4.777197 2.434920 23 C 5.055961 5.075967 2.789396 5.168416 6.510607 24 C 4.938172 5.557749 7.015993 5.309530 3.584436 25 C 5.598198 3.472857 4.011140 6.515061 6.178057 26 C 6.158342 6.705492 8.314008 6.566626 4.720260 27 C 5.220270 5.804036 7.018255 5.359215 4.124498 28 C 7.352370 7.842427 9.418115 7.639623 5.970763 29 C 6.583377 7.084612 8.291870 6.625603 5.510192 30 C 7.534129 8.007001 9.407916 7.664509 6.299916 31 C 8.917970 9.344197 10.716222 8.976322 7.720202 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721007 1.089966 2.898342 4.204261 3.024635 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226431 2.446553 2.690524 3.761480 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905856 40 H 5.161322 5.044253 3.425975 5.658815 6.477104 41 H 5.600210 5.738210 3.423518 5.337441 6.997306 42 H 4.941257 2.861602 3.750795 6.231777 5.522241 43 H 4.949315 5.355854 7.154965 5.826331 3.494614 44 H 6.457982 4.455882 4.798665 7.242042 7.036863 45 H 6.334378 6.879598 8.581744 6.861411 4.839872 46 H 4.573024 5.191684 6.164955 4.615579 3.722041 47 H 8.290726 8.752568 10.406937 8.609099 6.866840 48 H 7.054412 7.519948 8.542386 6.965683 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190176 6.857570 4.126811 4.810237 22 C 6.645748 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744995 1.475048 9.253364 9.116282 25 C 4.530523 4.160754 7.376256 5.128561 4.793547 26 C 9.120748 9.105985 2.508358 10.482708 10.472970 27 C 8.091297 7.513273 2.483404 9.388919 8.886503 28 C 10.315665 10.099428 3.779040 11.669341 11.478156 29 C 9.414260 8.684322 3.762842 10.693709 10.045167 30 C 10.446904 9.911034 4.266837 11.764981 11.284591 31 C 11.800693 11.136592 5.705031 13.103476 12.499018 32 H 2.764789 3.838774 4.315547 3.982449 4.802751 33 H 4.122619 4.471435 3.646389 5.449180 5.723258 34 H 2.942621 4.212119 4.664341 4.231377 5.212355 35 H 4.562684 3.779968 4.065106 5.580955 4.942165 36 H 3.396570 2.952242 5.333821 4.171888 3.800954 37 H 4.583018 4.585398 4.292712 5.540187 5.537590 38 H 3.965334 2.860468 4.912198 5.016836 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330059 4.696266 7.080706 3.993443 5.207700 43 H 7.560501 8.280084 2.212981 8.906814 9.541345 44 H 5.405003 4.680727 8.118806 5.875290 5.197061 45 H 9.245234 9.498292 2.735603 10.610034 10.839691 46 H 7.320690 6.546639 2.670844 8.573771 7.909261 47 H 11.252736 11.133509 4.656007 12.615147 12.510782 48 H 9.752972 8.767689 4.633069 10.977084 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758937 8.821418 0.000000 24 C 7.918225 2.537392 9.766435 0.000000 25 C 2.090236 7.695713 5.221104 8.150184 0.000000 26 C 9.003381 3.025040 11.070242 1.401045 9.316763 27 C 8.078544 3.766067 9.710871 1.400616 7.961466 28 C 10.076519 4.406673 12.172463 2.421669 10.187108 29 C 9.257005 4.947776 10.945538 2.421381 8.959762 30 C 10.190548 5.204642 12.115777 2.791943 10.024401 31 C 11.451329 6.618710 13.392895 4.230153 11.141233 32 H 4.771643 4.231917 4.832357 5.696926 5.925476 33 H 3.247463 3.810823 6.103121 4.673973 3.887819 34 H 2.644020 4.430034 5.190933 5.953016 4.134144 35 H 6.319814 4.864810 5.706905 4.855061 6.508474 36 H 5.987922 5.799206 4.310922 6.371330 6.459724 37 H 6.876795 4.681369 5.933982 5.332525 7.535318 38 H 3.771930 5.618754 5.064299 5.613400 3.253626 39 H 4.686724 7.215975 3.373129 7.353768 4.248606 40 H 4.576610 8.516309 2.162656 9.981157 5.824620 41 H 5.648942 9.387090 2.140922 9.782586 5.311067 42 H 1.081176 6.848202 4.882649 8.255976 3.151150 43 H 7.545277 1.079838 9.791166 2.941990 8.480716 44 H 3.134362 8.546858 5.754874 8.764131 1.080414 45 H 9.151827 2.730062 11.315512 2.161485 9.687402 46 H 7.431108 4.028040 8.798797 2.145881 7.197734 47 H 10.952683 5.071805 13.167741 3.406368 11.125400 48 H 9.584021 5.889871 11.097353 3.406282 9.060798 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723312 2.455627 2.455917 1.438211 32 H 6.806693 6.148998 8.075951 7.527913 8.390403 33 H 5.777869 4.945330 6.873937 6.188548 7.049722 34 H 6.985823 6.416477 8.216189 7.736841 8.546342 35 H 6.174865 4.652225 7.114070 5.834957 6.967786 36 H 7.647679 6.341417 8.703440 7.575835 8.671490 37 H 6.463099 5.534488 7.556006 6.774834 7.691215 38 H 6.953326 5.251457 7.813105 6.339493 7.545544 39 H 8.744640 6.942994 9.630148 8.022093 9.308768 40 H 11.152243 10.223570 12.387286 11.555185 12.571280 41 H 11.163651 9.422912 12.095397 10.502770 11.794638 42 H 9.271312 8.578383 10.424478 9.811861 10.669308 43 H 2.918965 4.303472 4.249728 5.302142 5.278848 44 H 9.937203 8.431330 10.706493 9.320231 10.423633 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374530 3.334602 0.000000 34 H 9.924500 2.566979 1.782948 0.000000 35 H 8.216363 3.061722 4.256661 4.694778 0.000000 36 H 9.955449 2.505353 4.743357 4.526531 1.777876 37 H 9.003814 2.489528 4.906078 4.832813 1.774882 38 H 8.724913 4.038435 2.560076 3.504350 3.444073 39 H 10.465614 4.291175 4.512846 4.671382 3.443196 40 H 13.936263 4.519376 6.127593 4.697636 6.468639 41 H 12.945126 5.776038 6.578453 6.220289 5.492452 42 H 11.977014 4.679786 3.639203 2.536350 6.705823 43 H 6.621316 5.168726 4.626626 5.191918 5.927368 44 H 11.451990 6.865458 4.777051 5.185851 7.122932 45 H 4.587884 6.828319 5.988091 6.993208 6.630751 46 H 4.602632 5.585745 4.437610 5.914232 3.811036 47 H 2.673017 8.952826 7.771475 9.058258 8.129068 48 H 2.673021 8.063418 6.671834 8.275717 6.063631 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797241 0.000000 39 H 3.077623 4.621775 2.399863 0.000000 40 H 4.995300 6.212455 5.991679 4.955479 0.000000 41 H 4.453619 6.224432 4.735083 2.503623 4.296627 42 H 6.210643 6.993531 4.582495 5.349873 4.205965 43 H 6.844192 5.659189 6.596716 8.270924 9.355824 44 H 7.145233 8.296223 3.771417 4.611074 6.599779 45 H 7.948991 6.662758 7.476527 9.249038 11.191689 46 H 5.522715 4.943210 4.327150 5.919776 9.460100 47 H 9.684723 8.462081 8.848639 10.690286 13.295999 48 H 7.829934 7.198241 6.429596 8.000163 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429066 7.498158 0.000000 44 H 5.515665 4.167306 9.335130 0.000000 45 H 11.601649 9.297647 2.271447 10.387137 0.000000 46 H 8.400220 7.998423 4.771057 7.636311 4.294261 47 H 13.148888 11.253867 4.707479 11.655108 2.462726 48 H 10.447392 10.229830 6.321804 9.306358 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467346604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000447 -0.000003238 -0.000001920 2 9 0.000000263 -0.000002428 -0.000000637 3 9 -0.000000090 0.000001243 -0.000000290 4 8 -0.000000101 0.000001447 0.000000583 5 7 -0.000000229 -0.000001172 0.000002802 6 7 0.000000067 -0.000000191 -0.000001324 7 7 -0.000000068 0.000000248 0.000003679 8 7 -0.000000085 -0.000001242 0.000004808 9 7 -0.000000253 0.000002735 0.000000112 10 6 -0.000000054 0.000000050 0.000000008 11 6 0.000000153 -0.000000407 -0.000001654 12 6 0.000000091 -0.000001367 0.000001285 13 6 -0.000000049 0.000000343 0.000000011 14 6 0.000000097 0.000001002 -0.000002815 15 6 0.000000186 -0.000001018 -0.000001524 16 6 0.000000085 -0.000000866 -0.000000386 17 6 -0.000000145 0.000001893 0.000000239 18 6 0.000000202 -0.000001111 -0.000001336 19 6 0.000000163 -0.000000619 -0.000000384 20 6 -0.000000219 0.000002222 0.000000095 21 6 -0.000000032 -0.000001947 0.000003428 22 6 0.000000325 -0.000002706 -0.000001566 23 6 -0.000000135 0.000000940 -0.000000243 24 6 0.000000085 -0.000000336 -0.000001038 25 6 -0.000000519 0.000000062 0.000004846 26 6 0.000000194 -0.000001072 -0.000001242 27 6 -0.000000073 0.000001266 -0.000000540 28 6 0.000000075 -0.000000343 -0.000000938 29 6 -0.000000188 0.000002077 -0.000000197 30 6 -0.000000076 0.000001290 -0.000000489 31 6 -0.000000171 0.000002098 -0.000000138 32 1 0.000000252 -0.000001392 -0.000002097 33 1 0.000000043 -0.000001418 0.000001531 34 1 0.000000196 -0.000002551 0.000000781 35 1 -0.000000041 0.000001995 -0.000002378 36 1 0.000000048 0.000001475 -0.000002905 37 1 0.000000189 0.000000666 -0.000004035 38 1 -0.000000278 0.000001512 0.000001726 39 1 -0.000000302 0.000002887 0.000000438 40 1 0.000000176 -0.000001609 -0.000000730 41 1 -0.000000345 0.000003439 0.000000287 42 1 0.000000105 -0.000003122 0.000002917 43 1 0.000000440 -0.000003727 -0.000001600 44 1 -0.000000424 0.000001012 0.000005757 45 1 0.000000324 -0.000002309 -0.000001695 46 1 -0.000000159 0.000001915 -0.000000296 47 1 0.000000155 -0.000000945 -0.000001157 48 1 -0.000000324 0.000003321 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005757 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 Search for a local minimum. Step number 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= -3.14D-11 DEPred=-2.43D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.45483817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59568 0.40432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 -0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 -0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 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0.00000 -3.12619 D61 1.05630 -0.00000 -0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 0.00000 0.00000 -1.03710 D63 1.86226 -0.00000 -0.00000 0.00000 0.00000 1.86226 D64 -1.28021 -0.00000 -0.00000 0.00000 0.00000 -1.28021 D65 -2.25864 -0.00000 -0.00000 0.00000 0.00000 -2.25863 D66 0.88208 0.00000 -0.00000 0.00000 0.00000 0.88208 D67 -0.17269 -0.00000 -0.00000 0.00000 0.00000 -0.17269 D68 2.96802 0.00000 -0.00000 0.00000 0.00000 2.96802 D69 0.00817 -0.00000 -0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 -0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 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-3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 0.00000 -0.00197 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=-6.127906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560127 2.612012 2 9 0 -3.552210 -0.911024 1.745669 3 9 0 -6.943075 -0.983057 -1.477796 4 8 0 -0.785011 0.298123 -1.230234 5 7 0 -2.192984 2.003649 0.778999 6 7 0 1.566532 -1.041453 0.239812 7 7 0 -1.985873 2.739942 -0.332062 8 7 0 -3.815945 3.469116 0.763739 9 7 0 8.688776 0.796589 -1.724853 10 6 0 -1.505401 -0.183545 -0.122290 11 6 0 -0.868995 -1.543428 0.285295 12 6 0 -1.379014 0.831681 1.039047 13 6 0 -2.976901 -0.398790 -0.489384 14 6 0 -0.780942 -2.493042 -0.912041 15 6 0 0.495679 -1.356657 0.897398 16 6 0 -3.934027 -0.757213 0.457715 17 6 0 -3.423582 -0.245668 -1.802502 18 6 0 2.664847 -0.936498 1.069398 19 6 0 -5.270648 -0.959327 0.161971 20 6 0 -4.756602 -0.439932 -2.153057 21 6 0 -3.293479 2.441143 1.410239 22 6 0 2.410088 -1.179597 2.391561 23 6 0 -5.655598 -0.793390 -1.159913 24 6 0 3.969122 -0.574428 0.483279 25 6 0 -2.982710 3.607686 -0.296128 26 6 0 5.153941 -0.668142 1.225133 27 6 0 4.027184 -0.126977 -0.842671 28 6 0 6.370088 -0.314397 0.662804 29 6 0 5.239200 0.227748 -1.415801 30 6 0 6.414215 0.136008 -0.662036 31 6 0 7.674195 0.501961 -1.251084 32 1 0 -1.523721 -1.975469 1.049602 33 1 0 -0.333121 1.138600 1.117530 34 1 0 -1.706392 0.406871 1.987934 35 1 0 -0.117201 -2.072678 -1.668191 36 1 0 -1.769028 -2.648672 -1.351110 37 1 0 -0.384582 -3.459321 -0.593046 38 1 0 -1.019291 1.235598 -1.346969 39 1 0 -2.698138 0.024327 -2.560902 40 1 0 -5.980147 -1.232958 0.932581 41 1 0 -5.100875 -0.322045 -3.173284 42 1 0 -3.660543 1.989056 2.321184 43 1 0 3.088551 -1.148497 3.231068 44 1 0 -3.105053 4.364400 -1.057514 45 1 0 5.132303 -1.031942 2.246715 46 1 0 3.108879 -0.059777 -1.414067 47 1 0 7.285574 -0.389995 1.238576 48 1 0 5.282063 0.576364 -2.441549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536151 4.239743 6.294796 0.000000 5 N 4.972942 3.358164 6.047884 2.988013 0.000000 6 N 2.561388 5.337240 8.681416 3.079814 4.867991 7 N 5.886520 4.483295 6.304545 2.865530 1.348881 8 N 7.040634 4.496595 5.884324 4.818473 2.186739 9 N 9.346850 12.837531 15.734768 9.499777 11.231161 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568453 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152846 6.369616 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279758 17 C 6.216644 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253781 9.939945 4.325981 5.685712 19 C 6.529117 2.337405 2.342309 4.862135 4.316476 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815144 3.378828 5.778014 4.225759 1.341996 22 C 1.715946 6.003191 10.123844 5.050714 5.824233 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633961 11.094540 5.128279 6.686216 25 C 7.007677 4.991192 6.177034 4.081132 2.086264 26 C 4.701166 8.725079 12.399305 6.498742 7.830378 27 C 4.971837 8.047450 11.021925 4.846456 6.771992 28 C 6.076208 9.999027 13.500725 7.426588 8.872037 29 C 6.289646 9.411725 12.242455 6.027479 7.950367 30 C 6.757450 10.306451 13.428885 7.223433 8.924603 31 C 8.191463 11.705094 14.694259 8.461688 10.185163 32 H 2.791067 2.394226 6.061519 3.303417 4.044073 33 H 3.270001 3.867564 7.411385 2.534284 2.078943 34 H 3.209292 2.280917 6.431643 3.349234 2.061067 35 H 4.397432 4.980277 6.914916 2.501695 5.187876 36 H 4.821213 3.973562 5.437010 3.109100 5.134315 37 H 3.894857 4.690125 7.066009 3.832068 5.915816 38 H 5.159956 4.537408 6.326987 0.973331 2.546998 39 H 6.416324 4.488973 4.495267 2.346423 3.915078 40 H 6.945644 2.580627 2.607604 5.831931 4.984157 41 H 8.321793 5.190506 2.589462 4.773545 5.430029 42 H 5.669832 2.958617 5.834442 4.872423 2.128915 43 H 2.452487 6.809001 11.083062 6.082795 6.621426 44 H 7.964803 5.990650 6.595631 4.684766 3.126946 45 H 4.427670 8.699794 12.636815 6.990912 8.064046 46 H 4.900798 7.421500 10.094468 3.914622 6.097296 47 H 6.778662 10.862143 14.497752 8.467754 9.786920 48 H 7.115441 9.888857 12.361820 6.193068 8.263498 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939132 13.027031 0.000000 10 C 3.209969 2.970124 4.411983 10.365815 0.000000 11 C 2.487135 4.469430 5.834297 10.043275 1.555770 12 C 3.581012 2.426866 3.601457 10.440344 1.547696 13 C 4.646238 3.295229 4.151507 11.791664 1.531796 14 C 2.990738 5.401144 6.896870 10.057728 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512207 4.080337 4.239039 12.903995 2.561977 17 C 5.450281 3.625338 4.532016 12.157366 2.550762 18 C 1.380407 6.091757 7.842418 6.862883 4.402048 19 C 6.838116 4.971762 4.699936 14.195382 3.854831 20 C 6.787464 4.593970 4.967211 13.508905 3.841881 21 C 6.092461 2.198801 1.321991 12.494310 3.526309 22 C 2.315317 6.488866 7.938755 7.763511 4.758427 23 C 7.360701 5.161071 5.025308 14.443277 4.321192 24 C 2.459640 6.863803 8.777025 5.388012 5.521767 25 C 6.526663 1.322102 1.355286 12.089959 4.072603 26 C 3.738947 8.063302 9.888814 4.831451 6.811551 27 C 2.839515 6.681078 8.776509 4.833390 5.579575 28 C 4.876647 8.952141 10.866481 3.508777 7.915607 29 C 4.223792 7.725755 9.861668 3.509796 6.879824 30 C 5.069495 8.800616 10.853507 2.596070 7.944417 31 C 6.473674 9.958418 12.036895 1.157859 9.274109 32 H 3.328334 4.935351 5.914348 10.939698 2.141181 33 H 3.021870 2.719780 4.205536 9.465238 2.158579 34 H 3.983165 3.302077 3.914871 11.045188 2.200462 35 H 2.745698 5.332775 7.092706 9.261811 2.808155 36 H 4.029907 5.488410 6.788946 11.017041 2.767010 37 H 3.216611 6.408051 7.849736 10.085613 3.494075 38 H 3.793325 2.056056 4.155113 9.725332 1.936520 39 H 5.212226 3.584637 4.916229 11.443653 2.722620 40 H 7.580829 5.773862 5.178975 15.045210 4.715652 41 H 7.524699 5.210714 5.614632 13.910563 4.717539 42 H 6.390494 3.226154 2.154151 13.049831 3.916044 43 H 3.357917 7.318854 8.664994 7.727033 5.768928 44 H 7.261543 2.101835 2.150317 12.339734 4.910941 45 H 4.091756 8.458465 10.125704 5.636079 7.098667 46 H 2.465328 5.913177 8.071500 5.653778 4.793286 47 H 5.842034 9.910758 11.762734 3.486957 8.898080 48 H 4.859239 7.871080 10.070533 3.488244 7.212912 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851140 4.491654 17 C 3.545277 3.662696 1.395439 3.581502 4.887163 18 C 3.670316 4.413637 5.877776 4.268769 2.216169 19 C 4.441951 4.372847 2.449436 4.864488 5.826599 20 C 4.719825 4.818155 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431328 6.004332 5.389250 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055961 5.075967 2.789396 5.168416 6.510607 24 C 4.938171 5.557750 7.015993 5.309530 3.584436 25 C 5.598197 3.472857 4.011139 6.515060 6.178058 26 C 6.158342 6.705490 8.314007 6.566629 4.720261 27 C 5.220270 5.804039 7.018255 5.359212 4.124497 28 C 7.352371 7.842425 9.418114 7.639625 5.970763 29 C 6.583376 7.084615 8.291870 6.625600 5.510192 30 C 7.534129 8.007001 9.407916 7.664509 6.299916 31 C 8.917970 9.344197 10.716222 8.976321 7.720202 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898342 4.204260 3.024635 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695087 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761480 3.748613 39 H 3.728868 3.918105 2.132587 3.568127 4.905856 40 H 5.161322 5.044254 3.425975 5.658814 6.477104 41 H 5.600210 5.738211 3.423518 5.337440 6.997306 42 H 4.941257 2.861602 3.750796 6.231777 5.522241 43 H 4.949315 5.355856 7.154965 5.826330 3.494614 44 H 6.457981 4.455882 4.798664 7.242042 7.036864 45 H 6.334380 6.879593 8.581743 6.861415 4.839873 46 H 4.573023 5.191691 6.164957 4.615574 3.722040 47 H 8.290727 8.752564 10.406936 8.609102 6.866841 48 H 7.054411 7.519953 8.542387 6.965679 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398100 4.190177 6.857571 4.126811 4.810238 22 C 6.645749 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744995 1.475048 9.253364 9.116282 25 C 4.530521 4.160753 7.376257 5.128559 4.793546 26 C 9.120747 9.105985 2.508358 10.482707 10.472970 27 C 8.091297 7.513274 2.483404 9.388919 8.886503 28 C 10.315665 10.099427 3.779040 11.669340 11.478155 29 C 9.414261 8.684322 3.762842 10.693709 10.045167 30 C 10.446904 9.911034 4.266837 11.764981 11.284591 31 C 11.800693 11.136592 5.705031 13.103475 12.499017 32 H 2.764789 3.838774 4.315547 3.982449 4.802751 33 H 4.122619 4.471435 3.646390 5.449180 5.723258 34 H 2.942621 4.212120 4.664341 4.231378 5.212356 35 H 4.562684 3.779968 4.065106 5.580955 4.942165 36 H 3.396570 2.952242 5.333821 4.171887 3.800953 37 H 4.583018 4.585398 4.292711 5.540186 5.537590 38 H 3.965334 2.860468 4.912199 5.016835 4.174287 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330060 4.696268 7.080706 3.993444 5.207701 43 H 7.560502 8.280084 2.212981 8.906814 9.541345 44 H 5.405001 4.680726 8.118807 5.875289 5.197060 45 H 9.245233 9.498292 2.735603 10.610034 10.839691 46 H 7.320691 6.546639 2.670844 8.573772 7.909261 47 H 11.252735 11.133508 4.656007 12.615146 12.510781 48 H 9.752973 8.767689 4.633069 10.977084 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826670 0.000000 23 C 4.758938 8.821418 0.000000 24 C 7.918225 2.537392 9.766435 0.000000 25 C 2.090236 7.695715 5.221103 8.150185 0.000000 26 C 9.003378 3.025040 11.070242 1.401045 9.316760 27 C 8.078549 3.766068 9.710871 1.400616 7.961472 28 C 10.076516 4.406673 12.172463 2.421670 10.187105 29 C 9.257009 4.947777 10.945538 2.421381 8.959768 30 C 10.190549 5.204642 12.115777 2.791943 10.024402 31 C 11.451329 6.618710 13.392895 4.230153 11.141235 32 H 4.771642 4.231917 4.832357 5.696926 5.925475 33 H 3.247463 3.810825 6.103121 4.673974 3.887819 34 H 2.644020 4.430034 5.190933 5.953015 4.134144 35 H 6.319814 4.864810 5.706904 4.855060 6.508474 36 H 5.987922 5.799206 4.310922 6.371329 6.459723 37 H 6.876795 4.681368 5.933981 5.332525 7.535318 38 H 3.771931 5.618756 5.064299 5.613400 3.253626 39 H 4.686725 7.215976 3.373129 7.353768 4.248605 40 H 4.576610 8.516309 2.162656 9.981157 5.824619 41 H 5.648944 9.387090 2.140922 9.782586 5.311066 42 H 1.081176 6.848203 4.882651 8.255976 3.151150 43 H 7.545279 1.079838 9.791166 2.941990 8.480719 44 H 3.134362 8.546860 5.754873 8.764133 1.080414 45 H 9.151820 2.730061 11.315512 2.161485 9.687396 46 H 7.431116 4.028041 8.798797 2.145881 7.197745 47 H 10.952678 5.071804 13.167740 3.406368 11.125395 48 H 9.584028 5.889872 11.097353 3.406282 9.060807 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806694 6.148997 8.075951 7.527913 8.390403 33 H 5.777866 4.945334 6.873935 6.188552 7.049722 34 H 6.985820 6.416480 8.216187 7.736843 8.546342 35 H 6.174867 4.652222 7.114072 5.834954 6.967786 36 H 7.647681 6.341414 8.703442 7.575832 8.671490 37 H 6.463103 5.534484 7.556009 6.774830 7.691215 38 H 6.953325 5.251460 7.813104 6.339495 7.545544 39 H 8.744640 6.942994 9.630148 8.022093 9.308767 40 H 11.152243 10.223571 12.387285 11.555185 12.571280 41 H 11.163651 9.422912 12.095397 10.502769 11.794638 42 H 9.271308 8.578388 10.424475 9.811865 10.669309 43 H 2.918964 4.303474 4.249728 5.302144 5.278849 44 H 9.937200 8.431337 10.706490 9.320237 10.423635 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374530 3.334602 0.000000 34 H 9.924500 2.566979 1.782948 0.000000 35 H 8.216362 3.061722 4.256662 4.694778 0.000000 36 H 9.955449 2.505353 4.743357 4.526530 1.777876 37 H 9.003814 2.489527 4.906078 4.832813 1.774882 38 H 8.724914 4.038435 2.560076 3.504351 3.444074 39 H 10.465613 4.291175 4.512846 4.671382 3.443196 40 H 13.936262 4.519375 6.127593 4.697637 6.468638 41 H 12.945125 5.776037 6.578453 6.220289 5.492452 42 H 11.977014 4.679785 3.639203 2.536350 6.705824 43 H 6.621317 5.168725 4.626628 5.191919 5.927368 44 H 11.451991 6.865457 4.777051 5.185851 7.122932 45 H 4.587884 6.828321 5.988085 6.993204 6.630755 46 H 4.602632 5.585743 4.437618 5.914238 3.811030 47 H 2.673017 8.952827 7.771471 9.058255 8.129071 48 H 2.673021 8.063416 6.671840 8.275721 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797241 0.000000 39 H 3.077623 4.621775 2.399863 0.000000 40 H 4.995299 6.212454 5.991679 4.955479 0.000000 41 H 4.453618 6.224432 4.735083 2.503623 4.296627 42 H 6.210643 6.993531 4.582495 5.349874 4.205966 43 H 6.844191 5.659188 6.596718 8.270925 9.355825 44 H 7.145232 8.296223 3.771418 4.611073 6.599778 45 H 7.948995 6.662764 7.476524 9.249037 11.191689 46 H 5.522710 4.943203 4.327157 5.919777 9.460101 47 H 9.684726 8.462086 8.848636 10.690285 13.295998 48 H 7.829930 7.198235 6.429600 8.000163 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132285 0.000000 43 H 10.429067 7.498159 0.000000 44 H 5.515664 4.167306 9.335133 0.000000 45 H 11.601649 9.297640 2.271444 10.387130 0.000000 46 H 8.400220 7.998431 4.771059 7.636323 4.294261 47 H 13.148887 11.253861 4.707478 11.655103 2.462726 48 H 10.447391 10.229836 6.321806 9.306368 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466523502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003070 -0.000001927 2 9 0.000000260 -0.000002404 -0.000000622 3 9 -0.000000097 0.000001244 -0.000000297 4 8 -0.000000143 0.000001408 0.000000585 5 7 -0.000000218 -0.000001218 0.000003040 6 7 -0.000000056 -0.000000189 -0.000001294 7 7 -0.000000146 0.000000071 0.000003552 8 7 -0.000000117 -0.000001480 0.000004693 9 7 -0.000000287 0.000002730 0.000000123 10 6 -0.000000048 0.000000004 0.000000015 11 6 0.000000175 -0.000000424 -0.000001629 12 6 0.000000072 -0.000001381 0.000001263 13 6 -0.000000075 0.000000337 0.000000010 14 6 0.000000086 0.000001014 -0.000002821 15 6 0.000000227 -0.000001117 -0.000001604 16 6 0.000000142 -0.000000874 -0.000000424 17 6 -0.000000140 0.000001891 0.000000275 18 6 0.000000211 -0.000001074 -0.000001332 19 6 0.000000154 -0.000000616 -0.000000394 20 6 -0.000000190 0.000002228 0.000000086 21 6 0.000000017 -0.000001823 0.000003353 22 6 0.000000339 -0.000002810 -0.000001517 23 6 -0.000000141 0.000000945 -0.000000223 24 6 0.000000109 -0.000000315 -0.000001044 25 6 -0.000000496 0.000000403 0.000005026 26 6 0.000000246 -0.000001125 -0.000001247 27 6 -0.000000049 0.000001353 -0.000000574 28 6 0.000000094 -0.000000333 -0.000001058 29 6 -0.000000125 0.000002103 -0.000000127 30 6 -0.000000088 0.000001294 -0.000000487 31 6 -0.000000216 0.000002074 -0.000000108 32 1 0.000000262 -0.000001391 -0.000002110 33 1 0.000000054 -0.000001406 0.000001533 34 1 0.000000192 -0.000002544 0.000000776 35 1 -0.000000044 0.000001989 -0.000002377 36 1 0.000000050 0.000001470 -0.000002910 37 1 0.000000190 0.000000669 -0.000004043 38 1 -0.000000267 0.000001538 0.000001711 39 1 -0.000000299 0.000002885 0.000000436 40 1 0.000000177 -0.000001608 -0.000000726 41 1 -0.000000347 0.000003438 0.000000286 42 1 0.000000138 -0.000003107 0.000002873 43 1 0.000000469 -0.000003721 -0.000001592 44 1 -0.000000426 0.000000997 0.000005746 45 1 0.000000317 -0.000002367 -0.000001687 46 1 -0.000000182 0.000001943 -0.000000286 47 1 0.000000150 -0.000000986 -0.000001169 48 1 -0.000000335 0.000003353 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005746 RMS 0.000001585 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 0.000000034 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.55D-13 DEPred=-6.13D-12 R= 7.42D-02 Trust test= 7.42D-02 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.63186726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D2 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 -0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 -0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12546 -0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 -0.00000 0.00000 -0.00000 -0.00000 1.96439 D14 -2.24265 -0.00000 0.00000 -0.00000 -0.00000 -2.24266 D15 -0.17232 -0.00000 0.00000 -0.00000 -0.00000 -0.17232 D16 -0.02049 0.00000 0.00000 -0.00000 -0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01883 0.00000 0.00000 0.00000 0.00000 -3.01883 D19 0.12907 -0.00000 0.00000 0.00000 0.00000 0.12907 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D25 3.13183 0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 -0.00000 0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 0.00000 0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 -0.00000 -0.00000 -0.83433 D35 1.21558 0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95760 -0.00000 0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21126 D54 1.10814 0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03023 -0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 0.00000 0.00000 0.00000 0.00000 1.86226 D64 -1.28021 0.00000 0.00000 0.00000 0.00000 -1.28021 D65 -2.25863 0.00000 0.00000 -0.00000 -0.00000 -2.25863 D66 0.88208 0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17269 0.00000 0.00000 0.00000 0.00000 -0.17269 D68 2.96802 0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13392 0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D86 -3.12599 -0.00000 0.00000 0.00000 0.00000 -3.12599 D87 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95424 0.00000 0.00000 0.00002 0.00002 -2.95422 D90 0.18753 0.00000 0.00000 0.00002 0.00002 0.18755 D91 0.19623 0.00000 0.00000 0.00002 0.00002 0.19625 D92 -2.94518 0.00000 0.00000 0.00002 0.00002 -2.94516 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02234 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D104 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000012 0.000004 NO Predicted change in Energy=-3.902458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751454 -1.560122 2.612015 2 9 0 -3.552211 -0.911018 1.745671 3 9 0 -6.943074 -0.983058 -1.477795 4 8 0 -0.785010 0.298118 -1.230234 5 7 0 -2.192983 2.003650 0.778995 6 7 0 1.566531 -1.041453 0.239814 7 7 0 -1.985871 2.739942 -0.332067 8 7 0 -3.815944 3.469116 0.763731 9 7 0 8.688774 0.796594 -1.724853 10 6 0 -1.505401 -0.183547 -0.122290 11 6 0 -0.868996 -1.543429 0.285299 12 6 0 -1.379013 0.831682 1.039045 13 6 0 -2.976901 -0.398792 -0.489383 14 6 0 -0.780943 -2.493046 -0.912035 15 6 0 0.495679 -1.356657 0.897400 16 6 0 -3.934028 -0.757210 0.457716 17 6 0 -3.423581 -0.245674 -1.802502 18 6 0 2.664846 -0.936498 1.069399 19 6 0 -5.270649 -0.959324 0.161973 20 6 0 -4.756601 -0.439937 -2.153057 21 6 0 -3.293478 2.441144 1.410232 22 6 0 2.410089 -1.179595 2.391563 23 6 0 -5.655597 -0.793391 -1.159912 24 6 0 3.969121 -0.574427 0.483279 25 6 0 -2.982708 3.607686 -0.296135 26 6 0 5.153943 -0.668163 1.225126 27 6 0 4.027180 -0.126954 -0.842664 28 6 0 6.370090 -0.314417 0.662797 29 6 0 5.239195 0.227773 -1.415793 30 6 0 6.414214 0.136011 -0.662035 31 6 0 7.674193 0.501965 -1.251084 32 1 0 -1.523721 -1.975468 1.049607 33 1 0 -0.333120 1.138601 1.117527 34 1 0 -1.706391 0.406874 1.987933 35 1 0 -0.117202 -2.072685 -1.668186 36 1 0 -1.769029 -2.648677 -1.351103 37 1 0 -0.384583 -3.459325 -0.593037 38 1 0 -1.019290 1.235593 -1.346973 39 1 0 -2.698136 0.024318 -2.560903 40 1 0 -5.980149 -1.232951 0.932583 41 1 0 -5.100874 -0.322053 -3.173284 42 1 0 -3.660544 1.989058 2.321178 43 1 0 3.088552 -1.148493 3.231069 44 1 0 -3.105050 4.364399 -1.057522 45 1 0 5.132307 -1.031983 2.246701 46 1 0 3.108872 -0.059737 -1.414054 47 1 0 7.285578 -0.390032 1.238563 48 1 0 5.282056 0.576407 -2.441535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536150 4.239743 6.294796 0.000000 5 N 4.972941 3.358162 6.047884 2.988014 0.000000 6 N 2.561388 5.337241 8.681416 3.079812 4.867989 7 N 5.886519 4.483293 6.304545 2.865532 1.348881 8 N 7.040633 4.496591 5.884322 4.818473 2.186739 9 N 9.346849 12.837530 15.734767 9.499774 11.231156 10 C 3.803259 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119659 6.349563 2.386460 3.818173 12 C 3.568452 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152847 6.369617 2.809247 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754134 3.638400 18 C 2.535674 6.253782 9.939945 4.325980 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815143 3.378824 5.778011 4.225759 1.341996 22 C 1.715946 6.003194 10.123845 5.050714 5.824233 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633961 11.094540 5.128277 6.686214 25 C 7.007676 4.991190 6.177034 4.081134 2.086264 26 C 4.701167 8.725083 12.399306 6.498743 7.830386 27 C 4.971837 8.047446 11.021923 4.846449 6.771977 28 C 6.076208 9.999030 13.500725 7.426589 8.872043 29 C 6.289645 9.411722 12.242453 6.027473 7.950352 30 C 6.757449 10.306451 13.428884 7.223431 8.924599 31 C 8.191463 11.705093 14.694258 8.461685 10.185158 32 H 2.791067 2.394228 6.061521 3.303417 4.044072 33 H 3.270000 3.867564 7.411385 2.534284 2.078944 34 H 3.209291 2.280917 6.431643 3.349234 2.061067 35 H 4.397432 4.980278 6.914916 2.501695 5.187877 36 H 4.821213 3.973563 5.437010 3.109101 5.134316 37 H 3.894857 4.690127 7.066011 3.832068 5.915816 38 H 5.159955 4.537408 6.326986 0.973331 2.546999 39 H 6.416323 4.488972 4.495267 2.346422 3.915081 40 H 6.945646 2.580627 2.607604 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773545 5.430031 42 H 5.669831 2.958611 5.834439 4.872422 2.128915 43 H 2.452487 6.809004 11.083064 6.082795 6.621426 44 H 7.964802 5.990648 6.595632 4.684768 3.126947 45 H 4.427670 8.699800 12.636816 6.990915 8.064063 46 H 4.900797 7.421494 10.094465 3.914610 6.097269 47 H 6.778663 10.862148 14.497753 8.467757 9.786932 48 H 7.115440 9.888852 12.361817 6.193059 8.263476 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613454 10.939127 13.027025 0.000000 10 C 3.209967 2.970125 4.411983 10.365813 0.000000 11 C 2.487135 4.469431 5.834296 10.043275 1.555769 12 C 3.581010 2.426866 3.601457 10.440340 1.547696 13 C 4.646237 3.295230 4.151506 11.791663 1.531796 14 C 2.990738 5.401146 6.896869 10.057731 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533826 16 C 5.512207 4.080336 4.239036 12.903993 2.561977 17 C 5.450279 3.625340 4.532016 12.157364 2.550762 18 C 1.380407 6.091755 7.842417 6.862883 4.402047 19 C 6.838116 4.971761 4.699932 14.195381 3.854831 20 C 6.787463 4.593971 4.967211 13.508903 3.841881 21 C 6.092459 2.198801 1.321991 12.494306 3.526308 22 C 2.315318 6.488866 7.938755 7.763510 4.758427 23 C 7.360700 5.161072 5.025306 14.443275 4.321192 24 C 2.459640 6.863801 8.777023 5.388011 5.521766 25 C 6.526661 1.322102 1.355286 12.089953 4.072604 26 C 3.738945 8.063310 9.888824 4.831451 6.811553 27 C 2.839517 6.681061 8.776492 4.833390 5.579569 28 C 4.876646 8.952147 10.866490 3.508777 7.915608 29 C 4.223793 7.725738 9.861652 3.509796 6.879819 30 C 5.069495 8.800611 10.853503 2.596069 7.944416 31 C 6.473674 9.958412 12.036890 1.157859 9.274107 32 H 3.328334 4.935351 5.914347 10.939699 2.141181 33 H 3.021868 2.719780 4.205537 9.465234 2.158579 34 H 3.983163 3.302077 3.914871 11.045185 2.200462 35 H 2.745698 5.332777 7.092706 9.261813 2.808155 36 H 4.029907 5.488412 6.788945 11.017043 2.767011 37 H 3.216612 6.408052 7.849736 10.085617 3.494075 38 H 3.793323 2.056059 4.155114 9.725329 1.936520 39 H 5.212223 3.584640 4.916231 11.443650 2.722620 40 H 7.580829 5.773861 5.178970 15.045209 4.715652 41 H 7.524697 5.210717 5.614633 13.910561 4.717539 42 H 6.390492 3.226154 2.154150 13.049827 3.916042 43 H 3.357917 7.318854 8.664994 7.727031 5.768929 44 H 7.261542 2.101835 2.150317 12.339726 4.910942 45 H 4.091754 8.458482 10.125724 5.636079 7.098671 46 H 2.465332 5.913146 8.071470 5.653778 4.793277 47 H 5.842033 9.910771 11.762750 3.486957 8.898082 48 H 4.859241 7.871054 10.070506 3.488244 7.212905 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413635 5.877775 4.268769 2.216168 19 C 4.441952 4.372846 2.449436 4.864489 5.826600 20 C 4.719825 4.818156 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431326 6.004331 5.389249 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055962 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557748 7.015992 5.309530 3.584436 25 C 5.598198 3.472858 4.011140 6.515062 6.178058 26 C 6.158341 6.705496 8.314008 6.566623 4.720260 27 C 5.220272 5.804027 7.018251 5.359221 4.124499 28 C 7.352370 7.842430 9.418115 7.639620 5.970763 29 C 6.583378 7.084604 8.291867 6.625609 5.510193 30 C 7.534129 8.006998 9.407915 7.664511 6.299916 31 C 8.917970 9.344193 10.716220 8.976323 7.720202 32 H 1.095212 2.810897 2.639343 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166127 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690523 3.761480 3.748613 39 H 3.728867 3.918106 2.132587 3.568126 4.905855 40 H 5.161323 5.044253 3.425975 5.658815 6.477105 41 H 5.600210 5.738211 3.423518 5.337440 6.997305 42 H 4.941255 2.861602 3.750793 6.231775 5.522240 43 H 4.949315 5.355856 7.154966 5.826330 3.494614 44 H 6.457982 4.455883 4.798666 7.242044 7.036864 45 H 6.334376 6.879606 8.581745 6.861403 4.839870 46 H 4.573027 5.191670 6.164950 4.615591 3.722042 47 H 8.290725 8.752573 10.406938 8.609094 6.866839 48 H 7.054414 7.519936 8.542381 6.965692 6.147733 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398097 4.190177 6.857570 4.126808 4.810237 22 C 6.645750 7.245281 1.368252 8.000833 8.518339 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744993 1.475048 9.253363 9.116281 25 C 4.530521 4.160756 7.376256 5.128559 4.793548 26 C 9.120749 9.105984 2.508358 10.482709 10.472969 27 C 8.091294 7.513270 2.483404 9.388916 8.886500 28 C 10.315666 10.099427 3.779040 11.669341 11.478155 29 C 9.414258 8.684318 3.762842 10.693706 10.045164 30 C 10.446903 9.911032 4.266837 11.764980 11.284589 31 C 11.800692 11.136589 5.705031 13.103474 12.499015 32 H 2.764790 3.838774 4.315547 3.982450 4.802751 33 H 4.122619 4.471436 3.646388 5.449180 5.723258 34 H 2.942622 4.212120 4.664340 4.231378 5.212357 35 H 4.562685 3.779967 4.065106 5.580955 4.942164 36 H 3.396571 2.952241 5.333821 4.171888 3.800953 37 H 4.583019 4.585397 4.292711 5.540188 5.537590 38 H 3.965333 2.860467 4.912198 5.016834 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330056 4.696266 7.080705 3.993440 5.207699 43 H 7.560503 8.280084 2.212981 8.906816 9.541346 44 H 5.405001 4.680730 8.118805 5.875289 5.197063 45 H 9.245237 9.498292 2.735603 10.610036 10.839691 46 H 7.320685 6.546634 2.670844 8.573767 7.909257 47 H 11.252738 11.133508 4.656007 12.615149 12.510781 48 H 9.752968 8.767684 4.633069 10.977080 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758936 8.821419 0.000000 24 C 7.918224 2.537392 9.766434 0.000000 25 C 2.090236 7.695715 5.221104 8.150183 0.000000 26 C 9.003388 3.025041 11.070242 1.401045 9.316770 27 C 8.078533 3.766066 9.710868 1.400616 7.961454 28 C 10.076524 4.406673 12.172463 2.421670 10.187113 29 C 9.256994 4.947775 10.945536 2.421381 8.959751 30 C 10.190545 5.204641 12.115775 2.791942 10.024397 31 C 11.451325 6.618709 13.392893 4.230153 11.141228 32 H 4.771641 4.231917 4.832358 5.696926 5.925476 33 H 3.247464 3.810826 6.103121 4.673972 3.887819 34 H 2.644020 4.430035 5.190934 5.953014 4.134144 35 H 6.319813 4.864809 5.706904 4.855061 6.508476 36 H 5.987921 5.799205 4.310922 6.371330 6.459725 37 H 6.876794 4.681367 5.933982 5.332526 7.535320 38 H 3.771931 5.618756 5.064298 5.613398 3.253628 39 H 4.686726 7.215975 3.373129 7.353765 4.248610 40 H 4.576606 8.516311 2.162656 9.981157 5.824617 41 H 5.648943 9.387090 2.140922 9.782584 5.311070 42 H 1.081176 6.848204 4.882648 8.255975 3.151150 43 H 7.545280 1.079838 9.791167 2.941989 8.480719 44 H 3.134362 8.546860 5.754874 8.764130 1.080414 45 H 9.151839 2.730063 11.315513 2.161485 9.687415 46 H 7.431089 4.028038 8.798793 2.145881 7.197713 47 H 10.952692 5.071806 13.167741 3.406368 11.125409 48 H 9.584005 5.889870 11.097349 3.406281 9.060779 26 27 28 29 30 26 C 0.000000 27 C 2.416249 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806692 6.148999 8.075950 7.527915 8.390403 33 H 5.777874 4.945319 6.873940 6.188538 7.049718 34 H 6.985826 6.416469 8.216190 7.736833 8.546339 35 H 6.174861 4.652232 7.114067 5.834963 6.967788 36 H 7.647676 6.341423 8.703438 7.575840 8.671492 37 H 6.463094 5.534498 7.556003 6.774843 7.691218 38 H 6.953329 5.251449 7.813107 6.339485 7.545541 39 H 8.744638 6.942990 9.630146 8.022088 9.308765 40 H 11.152245 10.223568 12.387287 11.555183 12.571280 41 H 11.163650 9.422909 12.095395 10.502766 11.794635 42 H 9.271318 8.578374 10.424483 9.811851 10.669305 43 H 2.918966 4.303470 4.249729 5.302141 5.278848 44 H 9.937209 8.431318 10.706498 9.320218 10.423629 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155984 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374526 3.334601 0.000000 34 H 9.924496 2.566978 1.782948 0.000000 35 H 8.216364 3.061722 4.256662 4.694777 0.000000 36 H 9.955451 2.505353 4.743358 4.526530 1.777876 37 H 9.003817 2.489527 4.906077 4.832812 1.774882 38 H 8.724910 4.038435 2.560077 3.504351 3.444074 39 H 10.465610 4.291174 4.512846 4.671383 3.443194 40 H 13.936262 4.519377 6.127593 4.697637 6.468639 41 H 12.945123 5.776038 6.578453 6.220290 5.492451 42 H 11.977010 4.679783 3.639204 2.536350 6.705822 43 H 6.621315 5.168726 4.626629 5.191919 5.927367 44 H 11.451985 6.865457 4.777050 5.185851 7.122935 45 H 4.587884 6.828317 5.988102 6.993215 6.630743 46 H 4.602632 5.585747 4.437592 5.914220 3.811050 47 H 2.673017 8.952825 7.771481 9.058262 8.129063 48 H 2.673021 8.063420 6.671820 8.275706 6.063641 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797241 0.000000 39 H 3.077622 4.621774 2.399863 0.000000 40 H 4.995300 6.212456 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735082 2.503623 4.296627 42 H 6.210641 6.993528 4.582495 5.349874 4.205961 43 H 6.844191 5.659187 6.596718 8.270924 9.355827 44 H 7.145235 8.296225 3.771420 4.611078 6.599776 45 H 7.948984 6.662746 7.476533 9.249037 11.191692 46 H 5.522726 4.943228 4.327136 5.919770 9.460097 47 H 9.684718 8.462074 8.848643 10.690285 13.296001 48 H 7.829943 7.198255 6.429584 8.000157 11.895196 41 42 43 44 45 41 H 0.000000 42 H 6.132283 0.000000 43 H 10.429067 7.498161 0.000000 44 H 5.515668 4.167305 9.335132 0.000000 45 H 11.601648 9.297659 2.271451 10.387150 0.000000 46 H 8.400216 7.998407 4.771055 7.636290 4.294261 47 H 13.148886 11.253875 4.707481 11.655118 2.462726 48 H 10.447387 10.229815 6.321801 9.306338 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468168894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3454 462. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000475 -0.000003355 -0.000001853 2 9 0.000000316 -0.000002420 -0.000000546 3 9 -0.000000021 0.000001252 -0.000000273 4 8 -0.000000191 0.000001501 0.000000581 5 7 -0.000000054 -0.000001078 0.000002386 6 7 0.000000273 -0.000000194 -0.000001261 7 7 -0.000000256 0.000000400 0.000003707 8 7 -0.000000285 -0.000001127 0.000004780 9 7 -0.000000276 0.000002739 0.000000124 10 6 0.000000010 0.000000107 -0.000000015 11 6 0.000000129 -0.000000384 -0.000001738 12 6 0.000000037 -0.000001386 0.000001278 13 6 0.000000068 0.000000350 0.000000035 14 6 0.000000081 0.000000998 -0.000002814 15 6 0.000000101 -0.000000949 -0.000001511 16 6 0.000000037 -0.000000910 -0.000000352 17 6 -0.000000239 0.000001903 0.000000103 18 6 0.000000289 -0.000001159 -0.000001225 19 6 0.000000064 -0.000000615 -0.000000498 20 6 -0.000000222 0.000002208 0.000000145 21 6 -0.000000095 -0.000001974 0.000003708 22 6 0.000000347 -0.000002576 -0.000001767 23 6 -0.000000130 0.000000950 -0.000000253 24 6 0.000000088 -0.000000375 -0.000000981 25 6 -0.000000036 -0.000000268 0.000004770 26 6 0.000000067 -0.000001045 -0.000001362 27 6 -0.000000093 0.000001237 -0.000000407 28 6 0.000000004 -0.000000367 -0.000000851 29 6 -0.000000270 0.000002063 -0.000000242 30 6 -0.000000111 0.000001281 -0.000000439 31 6 -0.000000037 0.000002116 -0.000000210 32 1 0.000000207 -0.000001428 -0.000002057 33 1 0.000000018 -0.000001401 0.000001517 34 1 0.000000164 -0.000002589 0.000000859 35 1 -0.000000030 0.000002010 -0.000002380 36 1 0.000000022 0.000001473 -0.000002912 37 1 0.000000196 0.000000654 -0.000004033 38 1 -0.000000256 0.000001500 0.000001760 39 1 -0.000000301 0.000002887 0.000000455 40 1 0.000000197 -0.000001610 -0.000000719 41 1 -0.000000327 0.000003440 0.000000315 42 1 0.000000042 -0.000003171 0.000003037 43 1 0.000000406 -0.000003720 -0.000001647 44 1 -0.000000483 0.000001031 0.000005765 45 1 0.000000335 -0.000002310 -0.000001688 46 1 -0.000000141 0.000001912 -0.000000317 47 1 0.000000180 -0.000000935 -0.000001160 48 1 -0.000000300 0.000003333 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 4.87D-11 DEPred=-3.90D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.75956563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 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0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.438386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560148 2.612004 2 9 0 -3.552207 -0.911028 1.745666 3 9 0 -6.943075 -0.983051 -1.477797 4 8 0 -0.785012 0.298132 -1.230233 5 7 0 -2.192983 2.003647 0.779008 6 7 0 1.566532 -1.041452 0.239810 7 7 0 -1.985872 2.739945 -0.332049 8 7 0 -3.815944 3.469113 0.763755 9 7 0 8.688776 0.796588 -1.724854 10 6 0 -1.505401 -0.183542 -0.122292 11 6 0 -0.868996 -1.543427 0.285287 12 6 0 -1.379013 0.831678 1.039050 13 6 0 -2.976901 -0.398786 -0.489385 14 6 0 -0.780943 -2.493037 -0.912053 15 6 0 0.495679 -1.356661 0.897392 16 6 0 -3.934026 -0.757212 0.457713 17 6 0 -3.423583 -0.245659 -1.802503 18 6 0 2.664846 -0.936503 1.069397 19 6 0 -5.270647 -0.959326 0.161969 20 6 0 -4.756602 -0.439922 -2.153057 21 6 0 -3.293477 2.441139 1.410251 22 6 0 2.410087 -1.179611 2.391557 23 6 0 -5.655598 -0.793385 -1.159914 24 6 0 3.969122 -0.574430 0.483278 25 6 0 -2.982710 3.607687 -0.296112 26 6 0 5.153934 -0.668093 1.225149 27 6 0 4.027191 -0.127028 -0.842688 28 6 0 6.370081 -0.314348 0.662820 29 6 0 5.239206 0.227696 -1.415818 30 6 0 6.414215 0.136006 -0.662037 31 6 0 7.674195 0.501959 -1.251085 32 1 0 -1.523722 -1.975471 1.049592 33 1 0 -0.333119 1.138597 1.117533 34 1 0 -1.706389 0.406863 1.987936 35 1 0 -0.117203 -2.072670 -1.668201 36 1 0 -1.769030 -2.648665 -1.351122 37 1 0 -0.384583 -3.459317 -0.593062 38 1 0 -1.019290 1.235608 -1.346962 39 1 0 -2.698140 0.024339 -2.560903 40 1 0 -5.980146 -1.232960 0.932578 41 1 0 -5.100877 -0.322032 -3.173284 42 1 0 -3.660541 1.989047 2.321195 43 1 0 3.088549 -1.148522 3.231065 44 1 0 -3.105054 4.364404 -1.057495 45 1 0 5.132292 -1.031850 2.246747 46 1 0 3.108891 -0.059865 -1.414096 47 1 0 7.285561 -0.389905 1.238606 48 1 0 5.282074 0.576274 -2.441580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536157 4.239742 6.294796 0.000000 5 N 4.972948 3.358161 6.047884 2.988012 0.000000 6 N 2.561387 5.337237 8.681416 3.079816 4.867989 7 N 5.886527 4.483292 6.304546 2.865527 1.348880 8 N 7.040639 4.496591 5.884324 4.818471 2.186738 9 N 9.346852 12.837528 15.734767 9.499777 11.231162 10 C 3.803263 2.864946 5.660822 1.406593 2.463515 11 C 2.835445 3.119656 6.349561 2.386461 3.818172 12 C 3.568459 2.873865 6.370757 2.405651 1.450408 13 C 4.986783 2.364069 4.129026 2.416388 2.827549 14 C 3.954428 4.152845 6.369614 2.809249 5.007365 15 C 1.745487 4.159752 7.817683 2.984174 4.305182 16 C 5.219137 1.352135 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754135 3.638400 18 C 2.535674 6.253778 9.939945 4.325984 5.685712 19 C 6.529116 2.337405 2.342309 4.862135 4.316476 20 C 7.368812 4.107621 2.351941 4.143653 4.597846 21 C 5.815149 3.378826 5.778016 4.225758 1.341996 22 C 1.715946 6.003188 10.123842 5.050718 5.824234 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633957 11.094540 5.128281 6.686215 25 C 7.007683 4.991189 6.177034 4.081129 2.086263 26 C 4.701166 8.725070 12.399304 6.498736 7.830353 27 C 4.971839 8.047453 11.021926 4.846467 6.772019 28 C 6.076209 9.999019 13.500723 7.426583 8.872016 29 C 6.289648 9.411728 12.242455 6.027487 7.950390 30 C 6.757452 10.306448 13.428884 7.223434 8.924604 31 C 8.191465 11.705091 14.694259 8.461688 10.185164 32 H 2.791066 2.394224 6.061516 3.303418 4.044070 33 H 3.270010 3.867562 7.411385 2.534283 2.078943 34 H 3.209296 2.280915 6.431643 3.349234 2.061067 35 H 4.397431 4.980276 6.914915 2.501697 5.187876 36 H 4.821211 3.973562 5.437008 3.109102 5.134316 37 H 3.894852 4.690124 7.066007 3.832070 5.915815 38 H 5.159961 4.537407 6.326989 0.973331 2.546996 39 H 6.416327 4.488972 4.495267 2.346424 3.915080 40 H 6.945642 2.580627 2.607603 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773546 5.430031 42 H 5.669836 2.958615 5.834444 4.872423 2.128915 43 H 2.452486 6.808998 11.083060 6.082800 6.621430 44 H 7.964809 5.990646 6.595630 4.684763 3.126946 45 H 4.427669 8.699782 12.636814 6.990903 8.064003 46 H 4.900800 7.421509 10.094470 3.914645 6.097348 47 H 6.778662 10.862131 14.497749 8.467745 9.786885 48 H 7.115443 9.888863 12.361822 6.193081 8.263538 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939134 13.027033 0.000000 10 C 3.209969 2.970122 4.411981 10.365814 0.000000 11 C 2.487135 4.469428 5.834294 10.043273 1.555770 12 C 3.581010 2.426865 3.601456 10.440343 1.547695 13 C 4.646238 3.295227 4.151505 11.791663 1.531796 14 C 2.990740 5.401143 6.896868 10.057726 2.546041 15 C 1.295568 4.944876 6.472715 8.867891 2.533828 16 C 5.512206 4.080335 4.239036 12.903993 2.561976 17 C 5.450282 3.625338 4.532015 12.157366 2.550762 18 C 1.380407 6.091757 7.842418 6.862883 4.402049 19 C 6.838115 4.971761 4.699934 14.195380 3.854831 20 C 6.787465 4.593971 4.967211 13.508905 3.841881 21 C 6.092459 2.198801 1.321991 12.494311 3.526309 22 C 2.315317 6.488868 7.938756 7.763513 4.758428 23 C 7.360701 5.161072 5.025307 14.443276 4.321192 24 C 2.459639 6.863803 8.777024 5.388012 5.521767 25 C 6.526661 1.322102 1.355286 12.089961 4.072600 26 C 3.738950 8.063276 9.888785 4.831451 6.811544 27 C 2.839510 6.681108 8.776540 4.833390 5.579582 28 C 4.876649 8.952118 10.866456 3.508777 7.915600 29 C 4.223787 7.725781 9.861697 3.509797 6.879829 30 C 5.069494 8.800616 10.853508 2.596070 7.944416 31 C 6.473673 9.958419 12.036897 1.157859 9.274108 32 H 3.328334 4.935348 5.914345 10.939698 2.141181 33 H 3.021868 2.719778 4.205536 9.465238 2.158578 34 H 3.983161 3.302077 3.914871 11.045187 2.200462 35 H 2.745701 5.332774 7.092704 9.261809 2.808155 36 H 4.029909 5.488410 6.788944 11.017039 2.767011 37 H 3.216612 6.408050 7.849735 10.085610 3.494075 38 H 3.793326 2.056054 4.155111 9.725332 1.936520 39 H 5.212228 3.584638 4.916229 11.443653 2.722621 40 H 7.580827 5.773861 5.178972 15.045208 4.715651 41 H 7.524700 5.210717 5.614633 13.910563 4.717539 42 H 6.390491 3.226154 2.154151 13.049832 3.916044 43 H 3.357917 7.318859 8.664998 7.727039 5.768931 44 H 7.261542 2.101835 2.150317 12.339737 4.910938 45 H 4.091764 8.458420 10.125653 5.636079 7.098657 46 H 2.465317 5.913237 8.071559 5.653778 4.793302 47 H 5.842038 9.910721 11.762692 3.486958 8.898070 48 H 4.859233 7.871126 10.070582 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859985 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851139 4.491653 17 C 3.545276 3.662697 1.395439 3.581501 4.887164 18 C 3.670317 4.413636 5.877776 4.268771 2.216169 19 C 4.441949 4.372846 2.449436 4.864487 5.826597 20 C 4.719823 4.818156 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431328 6.004332 5.389249 22 C 3.914220 4.497981 6.158666 4.777196 2.434920 23 C 5.055960 5.075968 2.789396 5.168414 6.510606 24 C 4.938171 5.557748 7.015993 5.309531 3.584436 25 C 5.598195 3.472856 4.011136 6.515059 6.178057 26 C 6.158347 6.705471 8.314002 6.566645 4.720264 27 C 5.220264 5.804058 7.018260 5.359194 4.124494 28 C 7.352374 7.842409 9.418109 7.639637 5.970765 29 C 6.583371 7.084631 8.291874 6.625584 5.510189 30 C 7.534128 8.007000 9.407915 7.664508 6.299916 31 C 8.917969 9.344197 10.716221 8.976320 7.720202 32 H 1.095213 2.810896 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638500 34 H 2.721005 1.089966 2.898343 4.204260 3.024633 35 H 2.159029 4.166126 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446552 2.690525 3.761482 3.748615 39 H 3.728868 3.918106 2.132587 3.568127 4.905858 40 H 5.161320 5.044253 3.425975 5.658813 6.477101 41 H 5.600208 5.738212 3.423518 5.337439 6.997306 42 H 4.941257 2.861603 3.750796 6.231777 5.522240 43 H 4.949315 5.355859 7.154966 5.826329 3.494614 44 H 6.457979 4.455881 4.798661 7.242039 7.036863 45 H 6.334389 6.879560 8.581736 6.861445 4.839880 46 H 4.573012 5.191729 6.164967 4.615537 3.722033 47 H 8.290731 8.752538 10.406929 8.609122 6.866844 48 H 7.054403 7.519980 8.542393 6.965652 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767129 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398100 4.190179 6.857570 4.126811 4.810241 22 C 6.645747 7.245282 1.368252 8.000829 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744996 1.475048 9.253362 9.116283 25 C 4.530519 4.160753 7.376257 5.128558 4.793546 26 C 9.120741 9.105983 2.508358 10.482703 10.472969 27 C 8.091301 7.513278 2.483405 9.388921 8.886506 28 C 10.315659 10.099425 3.779040 11.669336 11.478154 29 C 9.414263 8.684325 3.762842 10.693711 10.045169 30 C 10.446902 9.911034 4.266837 11.764979 11.284591 31 C 11.800691 11.136592 5.705032 13.103474 12.499017 32 H 2.764786 3.838771 4.315548 3.982445 4.802748 33 H 4.122619 4.471436 3.646389 5.449180 5.723258 34 H 2.942621 4.212121 4.664338 4.231378 5.212357 35 H 4.562683 3.779967 4.065109 5.580954 4.942163 36 H 3.396570 2.952241 5.333823 4.171886 3.800952 37 H 4.583017 4.585397 4.292712 5.540185 5.537588 38 H 3.965334 2.860471 4.912201 5.016836 4.174290 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330060 4.696270 7.080704 3.993445 5.207704 43 H 7.560500 8.280086 2.212981 8.906812 9.541346 44 H 5.404998 4.680724 8.118808 5.875286 5.197059 45 H 9.245225 9.498290 2.735604 10.610028 10.839690 46 H 7.320699 6.546647 2.670843 8.573778 7.909266 47 H 11.252726 11.133504 4.656007 12.615140 12.510779 48 H 9.752979 8.767694 4.633069 10.977088 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758940 8.821417 0.000000 24 C 7.918224 2.537393 9.766435 0.000000 25 C 2.090236 7.695716 5.221103 8.150185 0.000000 26 C 9.003351 3.025038 11.070239 1.401045 9.316732 27 C 8.078576 3.766072 9.710873 1.400617 7.961504 28 C 10.076493 4.406672 12.172460 2.421669 10.187080 29 C 9.257034 4.947781 10.945540 2.421382 8.959798 30 C 10.190549 5.204645 12.115776 2.791943 10.024403 31 C 11.451330 6.618713 13.392894 4.230154 11.141236 32 H 4.771640 4.231917 4.832353 5.696926 5.925472 33 H 3.247463 3.810828 6.103121 4.673972 3.887818 34 H 2.644020 4.430033 5.190934 5.953012 4.134143 35 H 6.319814 4.864811 5.706903 4.855062 6.508472 36 H 5.987923 5.799206 4.310921 6.371331 6.459722 37 H 6.876795 4.681367 5.933980 5.332526 7.535316 38 H 3.771930 5.618758 5.064301 5.613401 3.253623 39 H 4.686727 7.215978 3.373129 7.353770 4.248605 40 H 4.576610 8.516306 2.162656 9.981155 5.824617 41 H 5.648947 9.387091 2.140922 9.782588 5.311068 42 H 1.081176 6.848202 4.882653 8.255974 3.151150 43 H 7.545282 1.079838 9.791165 2.941993 8.480724 44 H 3.134362 8.546862 5.754871 8.764133 1.080414 45 H 9.151773 2.730055 11.315510 2.161485 9.687346 46 H 7.431169 4.028046 8.798802 2.145881 7.197807 47 H 10.952640 5.071802 13.167736 3.406367 11.125353 48 H 9.584070 5.889877 11.097356 3.406282 9.060858 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777842 4.945359 6.873915 6.188572 7.049722 34 H 6.985800 6.416495 8.216170 7.736856 8.546340 35 H 6.174884 4.652202 7.114085 5.834937 6.967785 36 H 7.647697 6.341398 8.703454 7.575817 8.671489 37 H 6.463126 5.534457 7.556028 6.774806 7.691213 38 H 6.953311 5.251479 7.813091 6.339511 7.545544 39 H 8.744639 6.942999 9.630146 8.022096 9.308768 40 H 11.152238 10.223572 12.387280 11.555187 12.571278 41 H 11.163651 9.422914 12.095396 10.502771 11.794638 42 H 9.271282 8.578412 10.424452 9.811887 10.669308 43 H 2.918959 4.303482 4.249727 5.302153 5.278855 44 H 9.937171 8.431371 10.706465 9.320270 10.423638 45 H 1.084642 3.403610 2.134421 3.874567 3.386479 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374530 3.334602 0.000000 34 H 9.924498 2.566977 1.782949 0.000000 35 H 8.216360 3.061722 4.256661 4.694777 0.000000 36 H 9.955448 2.505353 4.743358 4.526531 1.777876 37 H 9.003811 2.489528 4.906078 4.832812 1.774883 38 H 8.724914 4.038435 2.560074 3.504350 3.444076 39 H 10.465614 4.291173 4.512846 4.671383 3.443196 40 H 13.936261 4.519372 6.127593 4.697637 6.468637 41 H 12.945125 5.776034 6.578454 6.220291 5.492451 42 H 11.977014 4.679783 3.639204 2.536351 6.705824 43 H 6.621323 5.168724 4.626634 5.191919 5.927368 44 H 11.451995 6.865453 4.777049 5.185850 7.122930 45 H 4.587883 6.828332 5.988045 6.993170 6.630785 46 H 4.602633 5.585733 4.437667 5.914269 3.810988 47 H 2.673017 8.952833 7.771439 9.058229 8.129091 48 H 2.673021 8.063408 6.671873 8.275743 6.063597 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797243 0.000000 39 H 3.077623 4.621775 2.399867 0.000000 40 H 4.995298 6.212453 5.991679 4.955479 0.000000 41 H 4.453616 6.224430 4.735086 2.503623 4.296627 42 H 6.210644 6.993530 4.582495 5.349876 4.205966 43 H 6.844190 5.659184 6.596722 8.270928 9.355821 44 H 7.145230 8.296221 3.771414 4.611071 6.599774 45 H 7.949024 6.662809 7.476501 9.249037 11.191682 46 H 5.522676 4.943150 4.327197 5.919785 9.460106 47 H 9.684746 8.462116 8.848616 10.690283 13.295991 48 H 7.829904 7.198196 6.429627 8.000168 11.895204 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429068 7.498161 0.000000 44 H 5.515664 4.167306 9.335139 0.000000 45 H 11.601651 9.297595 2.271427 10.387080 0.000000 46 H 8.400223 7.998478 4.771070 7.636389 4.294261 47 H 13.148886 11.253824 4.707473 11.655060 2.462724 48 H 10.447393 10.229874 6.321817 9.306425 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466378473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000273 -0.000002722 -0.000001810 2 9 0.000000138 -0.000002448 -0.000000630 3 9 -0.000000184 0.000001228 -0.000000319 4 8 -0.000000036 0.000001176 0.000000524 5 7 0.000000154 -0.000001028 0.000003107 6 7 0.000000180 0.000000010 -0.000001489 7 7 -0.000000544 0.000000086 0.000003750 8 7 -0.000000166 -0.000000896 0.000004674 9 7 -0.000000106 0.000002755 0.000000036 10 6 0.000000043 -0.000000125 0.000000231 11 6 0.000000078 -0.000000540 -0.000001601 12 6 0.000000168 -0.000001372 0.000001446 13 6 -0.000000049 0.000000353 -0.000000260 14 6 0.000000099 0.000001051 -0.000002830 15 6 0.000000219 -0.000001396 -0.000001566 16 6 0.000000031 -0.000000857 -0.000000266 17 6 -0.000000177 0.000001914 0.000000263 18 6 -0.000000021 -0.000000966 -0.000001475 19 6 0.000000093 -0.000000640 -0.000000405 20 6 -0.000000255 0.000002245 0.000000154 21 6 0.000000008 -0.000002357 0.000003142 22 6 0.000000436 -0.000003101 -0.000001503 23 6 0.000000093 0.000000967 -0.000000219 24 6 -0.000000027 -0.000000177 -0.000001104 25 6 -0.000000542 0.000000360 0.000004831 26 6 0.000000218 -0.000001170 -0.000001129 27 6 -0.000000133 0.000001253 -0.000000463 28 6 0.000000280 -0.000000299 -0.000000961 29 6 -0.000000198 0.000002122 -0.000000251 30 6 -0.000000049 0.000001229 -0.000000406 31 6 -0.000000398 0.000002083 -0.000000028 32 1 0.000000360 -0.000001358 -0.000002190 33 1 0.000000050 -0.000001466 0.000001584 34 1 0.000000240 -0.000002546 0.000000716 35 1 -0.000000024 0.000001987 -0.000002421 36 1 0.000000085 0.000001509 -0.000002878 37 1 0.000000192 0.000000686 -0.000004032 38 1 -0.000000313 0.000001578 0.000001682 39 1 -0.000000266 0.000002874 0.000000450 40 1 0.000000188 -0.000001613 -0.000000697 41 1 -0.000000332 0.000003435 0.000000290 42 1 0.000000141 -0.000003082 0.000002901 43 1 0.000000449 -0.000003733 -0.000001603 44 1 -0.000000428 0.000001033 0.000005788 45 1 0.000000338 -0.000002350 -0.000001793 46 1 -0.000000116 0.000001942 -0.000000288 47 1 0.000000149 -0.000000972 -0.000001194 48 1 -0.000000336 0.000003336 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005788 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000084 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= -2.36D-11 DEPred=-3.44D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.33290005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 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0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.524344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560131 2.612008 2 9 0 -3.552212 -0.911024 1.745666 3 9 0 -6.943073 -0.983050 -1.477803 4 8 0 -0.785010 0.298128 -1.230232 5 7 0 -2.192986 2.003647 0.779009 6 7 0 1.566532 -1.041450 0.239810 7 7 0 -1.985877 2.739945 -0.332049 8 7 0 -3.815949 3.469111 0.763756 9 7 0 8.688778 0.796582 -1.724857 10 6 0 -1.505401 -0.183544 -0.122290 11 6 0 -0.868995 -1.543427 0.285291 12 6 0 -1.379014 0.831679 1.039051 13 6 0 -2.976901 -0.398788 -0.489385 14 6 0 -0.780942 -2.493038 -0.912047 15 6 0 0.495679 -1.356658 0.897395 16 6 0 -3.934028 -0.757211 0.457712 17 6 0 -3.423580 -0.245663 -1.802504 18 6 0 2.664847 -0.936499 1.069396 19 6 0 -5.270649 -0.959324 0.161966 20 6 0 -4.756599 -0.439925 -2.153060 21 6 0 -3.293481 2.441136 1.410251 22 6 0 2.410089 -1.179605 2.391558 23 6 0 -5.655596 -0.793385 -1.159918 24 6 0 3.969122 -0.574428 0.483277 25 6 0 -2.982714 3.607688 -0.296110 26 6 0 5.153936 -0.668105 1.225144 27 6 0 4.027190 -0.127015 -0.842685 28 6 0 6.370084 -0.314361 0.662815 29 6 0 5.239205 0.227708 -1.415816 30 6 0 6.414216 0.136004 -0.662039 31 6 0 7.674197 0.501956 -1.251088 32 1 0 -1.523721 -1.975470 1.049597 33 1 0 -0.333120 1.138598 1.117533 34 1 0 -1.706389 0.406865 1.987936 35 1 0 -0.117201 -2.072672 -1.668196 36 1 0 -1.769028 -2.648668 -1.351116 37 1 0 -0.384581 -3.459318 -0.593055 38 1 0 -1.019293 1.235602 -1.346966 39 1 0 -2.698135 0.024332 -2.560903 40 1 0 -5.980149 -1.232955 0.932575 41 1 0 -5.100871 -0.322037 -3.173288 42 1 0 -3.660544 1.989043 2.321194 43 1 0 3.088551 -1.148513 3.231065 44 1 0 -3.105059 4.364406 -1.057492 45 1 0 5.132295 -1.031872 2.246738 46 1 0 3.108889 -0.059842 -1.414090 47 1 0 7.285565 -0.389930 1.238596 48 1 0 5.282073 0.576294 -2.441574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437727 0.000000 3 F 8.733001 4.679089 0.000000 4 O 4.536150 4.239743 6.294795 0.000000 5 N 4.972939 3.358159 6.047883 2.988016 0.000000 6 N 2.561388 5.337242 8.681416 3.079812 4.867990 7 N 5.886519 4.483289 6.304541 2.865534 1.348880 8 N 7.040630 4.496586 5.884321 4.818476 2.186739 9 N 9.346851 12.837534 15.734767 9.499777 11.231168 10 C 3.803258 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349563 2.386460 3.818173 12 C 3.568450 2.873867 6.370758 2.405652 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152848 6.369616 2.809247 5.007367 15 C 1.745486 4.159757 7.817684 2.984171 4.305181 16 C 5.219139 1.352134 3.584909 3.725481 3.279756 17 C 6.216642 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253784 9.939945 4.325980 5.685712 19 C 6.529118 2.337405 2.342309 4.862135 4.316474 20 C 7.368811 4.107621 2.351941 4.143652 4.597846 21 C 5.815140 3.378820 5.778013 4.225761 1.341996 22 C 1.715946 6.003195 10.123845 5.050714 5.824234 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982022 7.633963 11.094540 5.128279 6.686217 25 C 7.007675 4.991186 6.177032 4.081137 2.086264 26 C 4.701166 8.725077 12.399305 6.498735 7.830361 27 C 4.971839 8.047457 11.021925 4.846463 6.772016 28 C 6.076208 9.999026 13.500723 7.426583 8.872025 29 C 6.289647 9.411732 12.242454 6.027485 7.950389 30 C 6.757451 10.306454 13.428884 7.223433 8.924608 31 C 8.191465 11.705097 14.694258 8.461688 10.185168 32 H 2.791066 2.394230 6.061521 3.303417 4.044071 33 H 3.269999 3.867564 7.411386 2.534284 2.078944 34 H 3.209288 2.280918 6.431646 3.349234 2.061067 35 H 4.397432 4.980279 6.914915 2.501695 5.187878 36 H 4.821213 3.973564 5.437010 3.109102 5.134317 37 H 3.894857 4.690129 7.066011 3.832068 5.915816 38 H 5.159956 4.537406 6.326982 0.973331 2.547002 39 H 6.416322 4.488973 4.495267 2.346422 3.915083 40 H 6.945647 2.580627 2.607603 5.831931 4.984153 41 H 8.321792 5.190506 2.589462 4.773544 5.430032 42 H 5.669826 2.958608 5.834442 4.872424 2.128915 43 H 2.452486 6.809005 11.083064 6.082797 6.621429 44 H 7.964801 5.990643 6.595628 4.684771 3.126947 45 H 4.427669 8.699790 12.636815 6.990902 8.064015 46 H 4.900800 7.421511 10.094469 3.914639 6.097339 47 H 6.778662 10.862140 14.497751 8.467746 9.786897 48 H 7.115443 9.888867 12.361820 6.193079 8.263534 6 7 8 9 10 6 N 0.000000 7 N 5.219730 0.000000 8 N 7.042072 2.254249 0.000000 9 N 7.613453 10.939142 13.027041 0.000000 10 C 3.209967 2.970125 4.411983 10.365816 0.000000 11 C 2.487135 4.469431 5.834296 10.043275 1.555769 12 C 3.581010 2.426867 3.601457 10.440347 1.547696 13 C 4.646237 3.295228 4.151507 11.791665 1.531796 14 C 2.990738 5.401147 6.896870 10.057726 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512207 4.080333 4.239034 12.903996 2.561977 17 C 5.450279 3.625339 4.532019 12.157364 2.550762 18 C 1.380407 6.091758 7.842418 6.862883 4.402048 19 C 6.838117 4.971757 4.699930 14.195383 3.854832 20 C 6.787462 4.593970 4.967214 13.508903 3.841881 21 C 6.092459 2.198801 1.321991 12.494318 3.526309 22 C 2.315317 6.488869 7.938756 7.763512 4.758427 23 C 7.360700 5.161068 5.025306 14.443276 4.321192 24 C 2.459640 6.863807 8.777027 5.388012 5.521767 25 C 6.526664 1.322102 1.355286 12.089970 4.072605 26 C 3.738949 8.063287 9.888795 4.831451 6.811545 27 C 2.839512 6.681106 8.776537 4.833390 5.579581 28 C 4.876649 8.952130 10.866468 3.508777 7.915602 29 C 4.223789 7.725782 9.861696 3.509797 6.879830 30 C 5.069495 8.800623 10.853514 2.596070 7.944418 31 C 6.473674 9.958426 12.036904 1.157859 9.274110 32 H 3.328334 4.935350 5.914346 10.939698 2.141181 33 H 3.021868 2.719781 4.205537 9.465242 2.158579 34 H 3.983161 3.302077 3.914871 11.045190 2.200462 35 H 2.745699 5.332778 7.092707 9.261809 2.808155 36 H 4.029907 5.488413 6.788947 11.017038 2.767011 37 H 3.216612 6.408053 7.849736 10.085609 3.494075 38 H 3.793325 2.056061 4.155117 9.725337 1.936520 39 H 5.212223 3.584641 4.916236 11.443650 2.722620 40 H 7.580830 5.773856 5.178966 15.045211 4.715652 41 H 7.524696 5.210715 5.614637 13.910560 4.717539 42 H 6.390491 3.226153 2.154151 13.049837 3.916043 43 H 3.357917 7.318860 8.664998 7.727037 5.768930 44 H 7.261545 2.101835 2.150317 12.339746 4.910943 45 H 4.091762 8.458435 10.125668 5.636078 7.098659 46 H 2.465321 5.913227 8.071549 5.653778 4.793299 47 H 5.842037 9.910736 11.762708 3.486957 8.898073 48 H 4.859235 7.871123 10.070578 3.488245 7.212921 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859985 2.489016 0.000000 16 C 3.168958 3.064413 1.393396 3.851142 4.491655 17 C 3.545276 3.662697 1.395439 3.581500 4.887162 18 C 3.670316 4.413635 5.877776 4.268769 2.216169 19 C 4.441952 4.372847 2.449437 4.864489 5.826600 20 C 4.719824 4.818157 2.436562 4.643408 6.142646 21 C 4.797959 2.528503 3.431327 6.004332 5.389248 22 C 3.914220 4.497981 6.158666 4.777195 2.434920 23 C 5.055961 5.075969 2.789396 5.168416 6.510607 24 C 4.938171 5.557749 7.015993 5.309529 3.584436 25 C 5.598199 3.472858 4.011140 6.515063 6.178059 26 C 6.158345 6.705476 8.314003 6.566639 4.720263 27 C 5.220266 5.804055 7.018259 5.359198 4.124495 28 C 7.352373 7.842415 9.418111 7.639633 5.970765 29 C 6.583373 7.084629 8.291874 6.625588 5.510190 30 C 7.534128 8.007003 9.407916 7.664507 6.299916 31 C 8.917969 9.344200 10.716222 8.976319 7.720203 32 H 1.095212 2.810896 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024632 35 H 2.159029 4.166127 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446555 2.690521 3.761479 3.748614 39 H 3.728866 3.918107 2.132587 3.568124 4.905854 40 H 5.161324 5.044254 3.425975 5.658816 6.477106 41 H 5.600209 5.738212 3.423518 5.337438 6.997305 42 H 4.941254 2.861602 3.750795 6.231775 5.522238 43 H 4.949314 5.355858 7.154966 5.826328 3.494613 44 H 6.457983 4.455883 4.798665 7.242046 7.036865 45 H 6.334386 6.879569 8.581738 6.861435 4.839878 46 H 4.573017 5.191722 6.164965 4.615547 3.722036 47 H 8.290730 8.752547 10.406931 8.609115 6.866843 48 H 7.054406 7.519976 8.542392 6.965658 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767126 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398096 4.190180 6.857570 4.126807 4.810241 22 C 6.645750 7.245281 1.368252 8.000833 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744993 1.475048 9.253364 9.116281 25 C 4.530518 4.160758 7.376258 5.128555 4.793549 26 C 9.120745 9.105981 2.508358 10.482706 10.472967 27 C 8.091302 7.513275 2.483405 9.388922 8.886503 28 C 10.315663 10.099424 3.779040 11.669339 11.478153 29 C 9.414265 8.684322 3.762842 10.693712 10.045167 30 C 10.446905 9.911032 4.266837 11.764982 11.284589 31 C 11.800694 11.136590 5.705032 13.103476 12.499015 32 H 2.764790 3.838773 4.315547 3.982450 4.802751 33 H 4.122620 4.471436 3.646389 5.449181 5.723258 34 H 2.942624 4.212122 4.664338 4.231381 5.212359 35 H 4.562685 3.779965 4.065107 5.580955 4.942162 36 H 3.396571 2.952241 5.333821 4.171888 3.800953 37 H 4.583020 4.585397 4.292711 5.540189 5.537589 38 H 3.965331 2.860464 4.912201 5.016832 4.174283 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330056 4.696270 7.080704 3.993441 5.207704 43 H 7.560504 8.280085 2.212981 8.906816 9.541346 44 H 5.404997 4.680731 8.118809 5.875284 5.197062 45 H 9.245229 9.498288 2.735604 10.610032 10.839689 46 H 7.320700 6.546643 2.670844 8.573778 7.909263 47 H 11.252731 11.133503 4.656008 12.615144 12.510778 48 H 9.752980 8.767691 4.633069 10.977088 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826671 0.000000 23 C 4.758937 8.821419 0.000000 24 C 7.918226 2.537392 9.766434 0.000000 25 C 2.090236 7.695717 5.221102 8.150188 0.000000 26 C 9.003360 3.025038 11.070240 1.401045 9.316743 27 C 8.078573 3.766071 9.710872 1.400616 7.961502 28 C 10.076502 4.406672 12.172461 2.421670 10.187092 29 C 9.257033 4.947780 10.945539 2.421381 8.959798 30 C 10.190554 5.204644 12.115776 2.791943 10.024410 31 C 11.451336 6.618712 13.392894 4.230154 11.141244 32 H 4.771638 4.231917 4.832358 5.696926 5.925475 33 H 3.247464 3.810827 6.103122 4.673974 3.887820 34 H 2.644020 4.430033 5.190937 5.953013 4.134144 35 H 6.319814 4.864809 5.706903 4.855061 6.508478 36 H 5.987922 5.799204 4.310922 6.371329 6.459727 37 H 6.876794 4.681365 5.933982 5.332524 7.535321 38 H 3.771934 5.618759 5.064295 5.613402 3.253631 39 H 4.686730 7.215974 3.373129 7.353765 4.248613 40 H 4.576604 8.516312 2.162656 9.981159 5.824612 41 H 5.648948 9.387090 2.140922 9.782584 5.311072 42 H 1.081176 6.848202 4.882651 8.255976 3.151150 43 H 7.545282 1.079838 9.791167 2.941992 8.480724 44 H 3.134362 8.546863 5.754871 8.764137 1.080414 45 H 9.151786 2.730056 11.315511 2.161485 9.687361 46 H 7.431159 4.028045 8.798800 2.145881 7.197797 47 H 10.952653 5.071802 13.167738 3.406368 11.125369 48 H 9.584065 5.889876 11.097354 3.406282 9.060854 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455627 2.455917 1.438211 32 H 6.806697 6.148994 8.075954 7.527910 8.390403 33 H 5.777849 4.945355 6.873922 6.188570 7.049725 34 H 6.985806 6.416493 8.216175 7.736854 8.546342 35 H 6.174878 4.652207 7.114080 5.834941 6.967784 36 H 7.647691 6.341401 8.703450 7.575821 8.671488 37 H 6.463118 5.534463 7.556021 6.774811 7.691212 38 H 6.953317 5.251477 7.813098 6.339511 7.545548 39 H 8.744635 6.942994 9.630143 8.022092 9.308765 40 H 11.152242 10.223575 12.387285 11.555189 12.571282 41 H 11.163648 9.422910 12.095394 10.502767 11.794635 42 H 9.271290 8.578408 10.424461 9.811885 10.669312 43 H 2.918960 4.303480 4.249726 5.302151 5.278853 44 H 9.937182 8.431369 10.706477 9.320269 10.423644 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374533 3.334602 0.000000 34 H 9.924501 2.566976 1.782948 0.000000 35 H 8.216360 3.061723 4.256662 4.694777 0.000000 36 H 9.955447 2.505353 4.743358 4.526530 1.777876 37 H 9.003810 2.489528 4.906077 4.832811 1.774883 38 H 8.724918 4.038434 2.560079 3.504352 3.444073 39 H 10.465611 4.291174 4.512846 4.671384 3.443192 40 H 13.936264 4.519378 6.127594 4.697640 6.468639 41 H 12.945122 5.776037 6.578453 6.220292 5.492449 42 H 11.977019 4.679780 3.639204 2.536350 6.705822 43 H 6.621321 5.168724 4.626633 5.191919 5.927367 44 H 11.452002 6.865456 4.777051 5.185851 7.122937 45 H 4.587883 6.828328 5.988055 6.993178 6.630775 46 H 4.602632 5.585737 4.437657 5.914263 3.810999 47 H 2.673017 8.952831 7.771449 9.058236 8.129085 48 H 2.673021 8.063411 6.671868 8.275740 6.063604 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797241 0.000000 39 H 3.077622 4.621773 2.399860 0.000000 40 H 4.995301 6.212457 5.991675 4.955479 0.000000 41 H 4.453617 6.224431 4.735078 2.503623 4.296627 42 H 6.210641 6.993528 4.582498 5.349878 4.205960 43 H 6.844189 5.659183 6.596723 8.270925 9.355828 44 H 7.145237 8.296226 3.771423 4.611082 6.599770 45 H 7.949015 6.662794 7.476509 9.249033 11.191688 46 H 5.522685 4.943163 4.327189 5.919779 9.460108 47 H 9.684739 8.462105 8.848625 10.690280 13.295996 48 H 7.829911 7.198205 6.429624 8.000163 11.895205 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429067 7.498161 0.000000 44 H 5.515669 4.167306 9.335138 0.000000 45 H 11.601648 9.297607 2.271430 10.387095 0.000000 46 H 8.400219 7.998469 4.771067 7.636379 4.294261 47 H 13.148884 11.253837 4.707474 11.655076 2.462725 48 H 10.447388 10.229869 6.321814 9.306420 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466028023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003580 -0.000001875 2 9 0.000000338 -0.000002424 -0.000000555 3 9 -0.000000042 0.000001233 -0.000000294 4 8 -0.000000231 0.000001603 0.000000604 5 7 -0.000000225 -0.000001211 0.000002527 6 7 0.000000038 -0.000000393 -0.000001241 7 7 0.000000137 0.000000485 0.000003692 8 7 -0.000000011 -0.000001260 0.000005010 9 7 -0.000000352 0.000002736 0.000000145 10 6 -0.000000025 0.000000039 -0.000000018 11 6 0.000000158 -0.000000382 -0.000001626 12 6 -0.000000078 -0.000001409 0.000001163 13 6 -0.000000051 0.000000375 0.000000137 14 6 0.000000081 0.000001014 -0.000002818 15 6 0.000000219 -0.000000720 -0.000001668 16 6 0.000000140 -0.000000859 -0.000000433 17 6 -0.000000247 0.000001913 0.000000127 18 6 0.000000276 -0.000001272 -0.000001292 19 6 0.000000062 -0.000000626 -0.000000505 20 6 -0.000000166 0.000002226 0.000000107 21 6 -0.000000194 -0.000001855 0.000003600 22 6 0.000000300 -0.000002411 -0.000001548 23 6 -0.000000160 0.000000957 -0.000000189 24 6 0.000000152 -0.000000358 -0.000000984 25 6 -0.000000408 -0.000000338 0.000004625 26 6 0.000000156 -0.000001072 -0.000001311 27 6 -0.000000086 0.000001306 -0.000000485 28 6 0.000000005 -0.000000345 -0.000000881 29 6 -0.000000252 0.000002063 -0.000000217 30 6 -0.000000162 0.000001276 -0.000000433 31 6 0.000000051 0.000002116 -0.000000231 32 1 0.000000224 -0.000001458 -0.000002080 33 1 -0.000000005 -0.000001354 0.000001496 34 1 0.000000157 -0.000002584 0.000000845 35 1 -0.000000036 0.000001994 -0.000002363 36 1 0.000000036 0.000001478 -0.000002905 37 1 0.000000190 0.000000666 -0.000004042 38 1 -0.000000187 0.000001537 0.000001748 39 1 -0.000000308 0.000002869 0.000000454 40 1 0.000000207 -0.000001616 -0.000000707 41 1 -0.000000340 0.000003440 0.000000300 42 1 0.000000088 -0.000003119 0.000002970 43 1 0.000000439 -0.000003664 -0.000001633 44 1 -0.000000458 0.000001022 0.000005765 45 1 0.000000325 -0.000002322 -0.000001685 46 1 -0.000000168 0.000001887 -0.000000331 47 1 0.000000183 -0.000000924 -0.000001156 48 1 -0.000000297 0.000003320 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001585 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 0.000000078 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.73D-12 DEPred=-9.52D-12 R=-2.86D-01 Trust test=-2.86D-01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.48726730D-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= 2.52095629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D2 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D3 -0.00639 -0.00000 0.00000 -0.00001 -0.00001 -0.00641 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12611 D5 -2.89204 0.00000 0.00000 0.00001 0.00001 -2.89203 D6 -0.81315 0.00000 0.00000 0.00001 0.00001 -0.81315 D7 1.30980 -0.00000 0.00000 0.00001 0.00001 1.30980 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 0.00000 -0.00001 -0.00001 0.01458 D10 -1.02101 0.00000 0.00000 0.00000 0.00000 -1.02101 D11 1.05513 -0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12546 -0.00000 0.00000 0.00000 0.00000 3.12546 D13 1.96439 0.00000 0.00000 0.00001 0.00001 1.96440 D14 -2.24266 0.00000 0.00000 0.00001 0.00001 -2.24265 D15 -0.17232 0.00000 0.00000 0.00001 0.00001 -0.17232 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02048 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01883 0.00000 0.00000 -0.00000 -0.00000 -3.01883 D19 0.12907 0.00000 0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00001 -0.00001 -0.00430 D21 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00440 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 -0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 -0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 0.00000 0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 -0.00000 -0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 -0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 0.00000 -0.00000 -0.00000 3.12362 D59 1.03022 0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 -0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 -0.00000 0.00000 0.00001 0.00001 1.86227 D64 -1.28021 -0.00000 0.00000 0.00000 0.00000 -1.28021 D65 -2.25863 -0.00000 0.00000 0.00001 0.00001 -2.25862 D66 0.88208 -0.00000 0.00000 0.00000 0.00000 0.88208 D67 -0.17269 -0.00000 0.00000 0.00001 0.00001 -0.17268 D68 2.96803 -0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 -0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D75 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00001 0.00001 0.00557 D86 -3.12599 0.00000 0.00000 -0.00001 -0.00001 -3.12600 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 0.00704 -0.00000 0.00000 -0.00001 -0.00001 0.00703 D89 -2.95428 -0.00000 0.00000 -0.00007 -0.00007 -2.95435 D90 0.18749 -0.00000 0.00000 -0.00007 -0.00007 0.18742 D91 0.19619 -0.00000 0.00000 -0.00007 -0.00007 0.19612 D92 -2.94522 -0.00000 0.00000 -0.00007 -0.00007 -2.94529 D93 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00001 0.00001 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.340571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560166 2.611996 2 9 0 -3.552206 -0.911038 1.745661 3 9 0 -6.943075 -0.983041 -1.477800 4 8 0 -0.785012 0.298140 -1.230231 5 7 0 -2.192982 2.003643 0.779020 6 7 0 1.566531 -1.041454 0.239806 7 7 0 -1.985872 2.739946 -0.332035 8 7 0 -3.815941 3.469112 0.763777 9 7 0 8.688776 0.796588 -1.724856 10 6 0 -1.505401 -0.183541 -0.122293 11 6 0 -0.868996 -1.543428 0.285279 12 6 0 -1.379012 0.831672 1.039055 13 6 0 -2.976901 -0.398782 -0.489387 14 6 0 -0.780944 -2.493031 -0.912066 15 6 0 0.495678 -1.356666 0.897385 16 6 0 -3.934026 -0.757214 0.457709 17 6 0 -3.423584 -0.245647 -1.802503 18 6 0 2.664846 -0.936508 1.069394 19 6 0 -5.270647 -0.959326 0.161965 20 6 0 -4.756604 -0.439908 -2.153058 21 6 0 -3.293474 2.441134 1.410267 22 6 0 2.410085 -1.179623 2.391553 23 6 0 -5.655598 -0.793376 -1.159917 24 6 0 3.969121 -0.574432 0.483277 25 6 0 -2.982709 3.607689 -0.296092 26 6 0 5.153926 -0.668033 1.225169 27 6 0 4.027199 -0.127091 -0.842709 28 6 0 6.370072 -0.314288 0.662839 29 6 0 5.239214 0.227633 -1.415840 30 6 0 6.414215 0.136004 -0.662039 31 6 0 7.674195 0.501957 -1.251087 32 1 0 -1.523723 -1.975476 1.049581 33 1 0 -0.333119 1.138591 1.117539 34 1 0 -1.706388 0.406853 1.987938 35 1 0 -0.117202 -2.072660 -1.668211 36 1 0 -1.769030 -2.648656 -1.351137 37 1 0 -0.384584 -3.459314 -0.593080 38 1 0 -1.019289 1.235617 -1.346955 39 1 0 -2.698141 0.024356 -2.560902 40 1 0 -5.980145 -1.232965 0.932573 41 1 0 -5.100878 -0.322011 -3.173284 42 1 0 -3.660536 1.989038 2.321210 43 1 0 3.088546 -1.148542 3.231062 44 1 0 -3.105054 4.364409 -1.057472 45 1 0 5.132278 -1.031738 2.246784 46 1 0 3.108905 -0.059974 -1.414133 47 1 0 7.285546 -0.389797 1.238641 48 1 0 5.282089 0.576163 -2.441617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536159 4.239742 6.294797 0.000000 5 N 4.972951 3.358162 6.047884 2.988012 0.000000 6 N 2.561387 5.337235 8.681416 3.079817 4.867989 7 N 5.886529 4.483292 6.304545 2.865526 1.348880 8 N 7.040641 4.496595 5.884327 4.818471 2.186738 9 N 9.346854 12.837527 15.734767 9.499776 11.231164 10 C 3.803265 2.864946 5.660822 1.406593 2.463515 11 C 2.835445 3.119655 6.349560 2.386461 3.818172 12 C 3.568461 2.873866 6.370757 2.405651 1.450408 13 C 4.986784 2.364069 4.129026 2.416388 2.827549 14 C 3.954427 4.152843 6.369615 2.809249 5.007365 15 C 1.745486 4.159750 7.817682 2.984175 4.305181 16 C 5.219137 1.352135 3.584909 3.725481 3.279757 17 C 6.216647 3.612307 3.610541 2.754136 3.638399 18 C 2.535675 6.253776 9.939945 4.325985 5.685710 19 C 6.529115 2.337405 2.342309 4.862135 4.316476 20 C 7.368813 4.107621 2.351941 4.143654 4.597845 21 C 5.815151 3.378830 5.778019 4.225759 1.341996 22 C 1.715946 6.003185 10.123841 5.050718 5.824232 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633956 11.094540 5.128281 6.686214 25 C 7.007686 4.991190 6.177033 4.081128 2.086263 26 C 4.701166 8.725061 12.399303 6.498727 7.830323 27 C 4.971842 8.047460 11.021928 4.846479 6.772052 28 C 6.076209 9.999011 13.500721 7.426575 8.871990 29 C 6.289650 9.411733 12.242457 6.027497 7.950419 30 C 6.757453 10.306447 13.428884 7.223434 8.924605 31 C 8.191467 11.705090 14.694258 8.461688 10.185165 32 H 2.791066 2.394221 6.061515 3.303418 4.044070 33 H 3.270014 3.867563 7.411386 2.534283 2.078943 34 H 3.209298 2.280916 6.431644 3.349234 2.061067 35 H 4.397430 4.980275 6.914917 2.501697 5.187876 36 H 4.821210 3.973561 5.437009 3.109102 5.134315 37 H 3.894850 4.690122 7.066007 3.832070 5.915815 38 H 5.159963 4.537408 6.326990 0.973331 2.546996 39 H 6.416329 4.488972 4.495267 2.346424 3.915078 40 H 6.945641 2.580627 2.607603 5.831931 4.984156 41 H 8.321795 5.190506 2.589462 4.773546 5.430030 42 H 5.669837 2.958621 5.834449 4.872424 2.128915 43 H 2.452485 6.808994 11.083059 6.082801 6.621429 44 H 7.964812 5.990646 6.595628 4.684762 3.126946 45 H 4.427669 8.699767 12.636814 6.990889 8.063951 46 H 4.900803 7.421523 10.094475 3.914671 6.097413 47 H 6.778661 10.862119 14.497747 8.467732 9.786844 48 H 7.115446 9.888874 12.361824 6.193098 8.263588 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613452 10.939136 13.027034 0.000000 10 C 3.209969 2.970121 4.411982 10.365814 0.000000 11 C 2.487135 4.469428 5.834295 10.043273 1.555770 12 C 3.581009 2.426865 3.601456 10.440344 1.547695 13 C 4.646238 3.295226 4.151507 11.791663 1.531796 14 C 2.990740 5.401143 6.896869 10.057724 2.546041 15 C 1.295568 4.944876 6.472715 8.867891 2.533828 16 C 5.512205 4.080335 4.239039 12.903992 2.561976 17 C 5.450283 3.625336 4.532016 12.157365 2.550763 18 C 1.380407 6.091756 7.842415 6.862884 4.402049 19 C 6.838115 4.971761 4.699937 14.195380 3.854831 20 C 6.787466 4.593969 4.967213 13.508905 3.841881 21 C 6.092458 2.198802 1.321991 12.494312 3.526310 22 C 2.315316 6.488867 7.938753 7.763516 4.758428 23 C 7.360701 5.161071 5.025310 14.443276 4.321192 24 C 2.459639 6.863802 8.777022 5.388013 5.521766 25 C 6.526661 1.322102 1.355286 12.089964 4.072599 26 C 3.738954 8.063244 9.888749 4.831451 6.811536 27 C 2.839504 6.681145 8.776577 4.833391 5.579592 28 C 4.876652 8.952090 10.866424 3.508777 7.915593 29 C 4.223783 7.725815 9.861731 3.509797 6.879837 30 C 5.069494 8.800618 10.853508 2.596070 7.944416 31 C 6.473673 9.958421 12.036898 1.157859 9.274108 32 H 3.328334 4.935347 5.914345 10.939697 2.141181 33 H 3.021867 2.719778 4.205535 9.465239 2.158578 34 H 3.983160 3.302076 3.914871 11.045187 2.200462 35 H 2.745701 5.332774 7.092706 9.261805 2.808155 36 H 4.029909 5.488409 6.788946 11.017035 2.767012 37 H 3.216613 6.408049 7.849736 10.085607 3.494075 38 H 3.793327 2.056053 4.155111 9.725332 1.936520 39 H 5.212231 3.584635 4.916229 11.443653 2.722621 40 H 7.580826 5.773862 5.178976 15.045207 4.715651 41 H 7.524702 5.210715 5.614635 13.910563 4.717539 42 H 6.390490 3.226154 2.154151 13.049831 3.916046 43 H 3.357917 7.318860 8.664996 7.727045 5.768931 44 H 7.261543 2.101835 2.150317 12.339740 4.910937 45 H 4.091773 8.458366 10.125590 5.636078 7.098644 46 H 2.465306 5.913310 8.071631 5.653778 4.793322 47 H 5.842042 9.910676 11.762639 3.486958 8.898058 48 H 4.859226 7.871184 10.070643 3.488244 7.212935 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168954 3.064412 1.393396 3.851139 4.491652 17 C 3.545277 3.662696 1.395439 3.581503 4.887165 18 C 3.670317 4.413634 5.877777 4.268772 2.216170 19 C 4.441949 4.372846 2.449436 4.864486 5.826596 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431330 6.004334 5.389249 22 C 3.914220 4.497980 6.158665 4.777197 2.434920 23 C 5.055959 5.075968 2.789396 5.168415 6.510606 24 C 4.938172 5.557747 7.015993 5.309531 3.584436 25 C 5.598194 3.472856 4.011135 6.515058 6.178057 26 C 6.158352 6.705448 8.313997 6.566663 4.720268 27 C 5.220258 5.804083 7.018267 5.359171 4.124491 28 C 7.352377 7.842389 9.418104 7.639652 5.970768 29 C 6.583365 7.084652 8.291879 6.625564 5.510186 30 C 7.534127 8.007001 9.407915 7.664506 6.299916 31 C 8.917968 9.344198 10.716220 8.976317 7.720202 32 H 1.095213 2.810896 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638500 34 H 2.721005 1.089966 2.898342 4.204259 3.024632 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446552 2.690525 3.761483 3.748616 39 H 3.728869 3.918105 2.132587 3.568129 4.905859 40 H 5.161319 5.044253 3.425975 5.658812 6.477100 41 H 5.600209 5.738212 3.423518 5.337440 6.997307 42 H 4.941258 2.861603 3.750800 6.231780 5.522240 43 H 4.949314 5.355858 7.154965 5.826329 3.494613 44 H 6.457978 4.455881 4.798659 7.242038 7.036863 45 H 6.334400 6.879521 8.581728 6.861480 4.839888 46 H 4.573001 5.191779 6.164981 4.615491 3.722027 47 H 8.290738 8.752508 10.406920 8.609146 6.866848 48 H 7.054394 7.520015 8.542402 6.965619 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629586 6.767130 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398103 4.190181 6.857567 4.126815 4.810243 22 C 6.645745 7.245282 1.368252 8.000827 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905302 7.744997 1.475048 9.253361 9.116284 25 C 4.530518 4.160750 7.376256 5.128557 4.793544 26 C 9.120735 9.105980 2.508359 10.482698 10.472967 27 C 8.091306 7.513283 2.483405 9.388925 8.886509 28 C 10.315653 10.099422 3.779041 11.669331 11.478152 29 C 9.414268 8.684329 3.762843 10.693714 10.045172 30 C 10.446902 9.911034 4.266838 11.764979 11.284591 31 C 11.800691 11.136592 5.705033 13.103473 12.499017 32 H 2.764784 3.838771 4.315549 3.982444 4.802748 33 H 4.122619 4.471435 3.646388 5.449180 5.723258 34 H 2.942622 4.212121 4.664336 4.231378 5.212357 35 H 4.562683 3.779970 4.065109 5.580954 4.942166 36 H 3.396570 2.952242 5.333824 4.171886 3.800953 37 H 4.583016 4.585398 4.292714 5.540184 5.537589 38 H 3.965335 2.860472 4.912201 5.016837 4.174291 39 H 3.354143 1.083668 6.547055 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330066 4.696273 7.080701 3.993451 5.207708 43 H 7.560498 8.280086 2.212982 8.906810 9.541346 44 H 5.404997 4.680721 8.118807 5.875285 5.197056 45 H 9.245216 9.498286 2.735606 10.610022 10.839689 46 H 7.320711 6.546657 2.670843 8.573786 7.909272 47 H 11.252717 11.133499 4.656008 12.615133 12.510776 48 H 9.752987 8.767701 4.633069 10.977094 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758943 8.821416 0.000000 24 C 7.918222 2.537394 9.766435 0.000000 25 C 2.090236 7.695715 5.221102 8.150184 0.000000 26 C 9.003318 3.025035 11.070237 1.401045 9.316698 27 C 8.078609 3.766077 9.710876 1.400617 7.961544 28 C 10.076464 4.406671 12.172457 2.421670 10.187049 29 C 9.257064 4.947786 10.945542 2.421382 8.959835 30 C 10.190549 5.204647 12.115776 2.791944 10.024405 31 C 11.451331 6.618716 13.392894 4.230155 11.141239 32 H 4.771641 4.231917 4.832353 5.696926 5.925471 33 H 3.247462 3.810826 6.103121 4.673971 3.887817 34 H 2.644020 4.430030 5.190934 5.953010 4.134143 35 H 6.319816 4.864811 5.706905 4.855062 6.508472 36 H 5.987925 5.799206 4.310921 6.371331 6.459721 37 H 6.876796 4.681368 5.933980 5.332527 7.535316 38 H 3.771931 5.618758 5.064302 5.613400 3.253622 39 H 4.686728 7.215979 3.373129 7.353772 4.248601 40 H 4.576614 8.516304 2.162656 9.981154 5.824617 41 H 5.648949 9.387091 2.140922 9.782589 5.311065 42 H 1.081176 6.848198 4.882658 8.255971 3.151150 43 H 7.545279 1.079838 9.791164 2.941995 8.480724 44 H 3.134362 8.546861 5.754869 8.764133 1.080414 45 H 9.151715 2.730048 11.315507 2.161486 9.687286 46 H 7.431233 4.028053 8.798808 2.145880 7.197884 47 H 10.952593 5.071799 13.167732 3.406368 11.125303 48 H 9.584122 5.889883 11.097360 3.406282 9.060922 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148986 8.075960 7.527903 8.390403 33 H 5.777813 4.945391 6.873891 6.188598 7.049722 34 H 6.985778 6.416516 8.216151 7.736874 8.546340 35 H 6.174902 4.652177 7.114099 5.834915 6.967782 36 H 7.647714 6.341376 8.703468 7.575798 8.671487 37 H 6.463155 5.534425 7.556051 6.774778 7.691212 38 H 6.953293 5.251502 7.813075 6.339530 7.545544 39 H 8.744637 6.943005 9.630144 8.022100 9.308769 40 H 11.152233 10.223576 12.387275 11.555190 12.571278 41 H 11.163652 9.422917 12.095396 10.502773 11.794639 42 H 9.271250 8.578442 10.424424 9.811914 10.669308 43 H 2.918954 4.303492 4.249725 5.302163 5.278860 44 H 9.937136 8.431413 10.706433 9.320309 10.423640 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374531 3.334602 0.000000 34 H 9.924499 2.566977 1.782949 0.000000 35 H 8.216357 3.061722 4.256660 4.694776 0.000000 36 H 9.955445 2.505353 4.743358 4.526531 1.777876 37 H 9.003809 2.489528 4.906077 4.832811 1.774883 38 H 8.724914 4.038435 2.560073 3.504349 3.444077 39 H 10.465614 4.291174 4.512845 4.671383 3.443199 40 H 13.936260 4.519370 6.127593 4.697637 6.468637 41 H 12.945125 5.776034 6.578453 6.220290 5.492454 42 H 11.977014 4.679785 3.639203 2.536351 6.705826 43 H 6.621328 5.168723 4.626634 5.191917 5.927368 44 H 11.451997 6.865452 4.777049 5.185850 7.122930 45 H 4.587883 6.828345 5.987995 6.993132 6.630819 46 H 4.602633 5.585721 4.437730 5.914310 3.810935 47 H 2.673017 8.952840 7.771402 9.058200 8.129115 48 H 2.673021 8.063399 6.671916 8.275774 6.063560 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797244 0.000000 39 H 3.077625 4.621777 2.399867 0.000000 40 H 4.995298 6.212451 5.991680 4.955479 0.000000 41 H 4.453618 6.224432 4.735087 2.503623 4.296627 42 H 6.210648 6.993532 4.582496 5.349878 4.205972 43 H 6.844189 5.659184 6.596723 8.270930 9.355818 44 H 7.145228 8.296220 3.771414 4.611067 6.599774 45 H 7.949058 6.662862 7.476472 9.249035 11.191675 46 H 5.522634 4.943087 4.327246 5.919795 9.460115 47 H 9.684769 8.462153 8.848591 10.690279 13.295983 48 H 7.829871 7.198149 6.429660 8.000174 11.895210 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429068 7.498157 0.000000 44 H 5.515660 4.167306 9.335140 0.000000 45 H 11.601653 9.297538 2.271406 10.387019 0.000000 46 H 8.400227 7.998536 4.771082 7.636470 4.294261 47 H 13.148886 11.253779 4.707467 11.655007 2.462723 48 H 10.447395 10.229921 6.321829 9.306494 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464875251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= 0.000000 -0.000004 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1663 1502. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1617 973. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000157 -0.000002357 -0.000001752 2 9 0.000000108 -0.000002427 -0.000000613 3 9 -0.000000203 0.000001234 -0.000000327 4 8 -0.000000036 0.000001044 0.000000495 5 7 0.000000326 -0.000000956 0.000003298 6 7 0.000000201 0.000000154 -0.000001506 7 7 -0.000000857 -0.000000095 0.000003566 8 7 -0.000000341 -0.000001033 0.000004447 9 7 -0.000000077 0.000002745 0.000000023 10 6 0.000000078 -0.000000142 0.000000278 11 6 0.000000100 -0.000000581 -0.000001616 12 6 0.000000192 -0.000001405 0.000001485 13 6 0.000000004 0.000000332 -0.000000336 14 6 0.000000082 0.000001082 -0.000002834 15 6 0.000000253 -0.000001666 -0.000001584 16 6 0.000000032 -0.000000881 -0.000000211 17 6 -0.000000179 0.000001915 0.000000255 18 6 -0.000000016 -0.000000856 -0.000001465 19 6 0.000000045 -0.000000640 -0.000000429 20 6 -0.000000275 0.000002252 0.000000154 21 6 0.000000048 -0.000002364 0.000003113 22 6 0.000000479 -0.000003344 -0.000001556 23 6 0.000000161 0.000000962 -0.000000198 24 6 -0.000000047 -0.000000129 -0.000001095 25 6 -0.000000299 0.000000732 0.000005044 26 6 0.000000201 -0.000001211 -0.000001118 27 6 -0.000000156 0.000001273 -0.000000427 28 6 0.000000305 -0.000000290 -0.000000989 29 6 -0.000000185 0.000002132 -0.000000270 30 6 -0.000000035 0.000001214 -0.000000380 31 6 -0.000000452 0.000002093 -0.000000010 32 1 0.000000373 -0.000001346 -0.000002211 33 1 0.000000062 -0.000001474 0.000001603 34 1 0.000000244 -0.000002555 0.000000734 35 1 -0.000000021 0.000001984 -0.000002436 36 1 0.000000081 0.000001513 -0.000002879 37 1 0.000000193 0.000000686 -0.000004032 38 1 -0.000000340 0.000001586 0.000001694 39 1 -0.000000259 0.000002877 0.000000444 40 1 0.000000195 -0.000001613 -0.000000687 41 1 -0.000000323 0.000003436 0.000000300 42 1 0.000000144 -0.000003095 0.000002929 43 1 0.000000458 -0.000003751 -0.000001626 44 1 -0.000000441 0.000001026 0.000005784 45 1 0.000000331 -0.000002375 -0.000001811 46 1 -0.000000120 0.000001952 -0.000000291 47 1 0.000000149 -0.000000984 -0.000001194 48 1 -0.000000343 0.000003345 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005784 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000118 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -1.05D-11 DEPred=-4.34D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.41819864D-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= 2.52095620D-03 Quartic linear search produced a step of -0.42071. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09737 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 -0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 -0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.143039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560147 2.612001 2 9 0 -3.552210 -0.911034 1.745662 3 9 0 -6.943074 -0.983042 -1.477804 4 8 0 -0.785011 0.298135 -1.230231 5 7 0 -2.192985 2.003644 0.779018 6 7 0 1.566531 -1.041451 0.239807 7 7 0 -1.985876 2.739947 -0.332037 8 7 0 -3.815946 3.469109 0.763774 9 7 0 8.688778 0.796581 -1.724858 10 6 0 -1.505401 -0.183542 -0.122291 11 6 0 -0.868996 -1.543428 0.285283 12 6 0 -1.379013 0.831674 1.039055 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780942 -2.493033 -0.912060 15 6 0 0.495679 -1.356663 0.897388 16 6 0 -3.934028 -0.757213 0.457709 17 6 0 -3.423581 -0.245652 -1.802504 18 6 0 2.664846 -0.936503 1.069394 19 6 0 -5.270648 -0.959325 0.161964 20 6 0 -4.756601 -0.439913 -2.153060 21 6 0 -3.293478 2.441132 1.410264 22 6 0 2.410087 -1.179616 2.391554 23 6 0 -5.655597 -0.793378 -1.159919 24 6 0 3.969122 -0.574430 0.483276 25 6 0 -2.982712 3.607690 -0.296092 26 6 0 5.153929 -0.668051 1.225162 27 6 0 4.027197 -0.127071 -0.842704 28 6 0 6.370076 -0.314309 0.662832 29 6 0 5.239213 0.227651 -1.415835 30 6 0 6.414216 0.136002 -0.662040 31 6 0 7.674197 0.501954 -1.251088 32 1 0 -1.523722 -1.975475 1.049586 33 1 0 -0.333120 1.138593 1.117538 34 1 0 -1.706389 0.406855 1.987938 35 1 0 -0.117201 -2.072663 -1.668207 36 1 0 -1.769028 -2.648660 -1.351131 37 1 0 -0.384582 -3.459315 -0.593073 38 1 0 -1.019292 1.235611 -1.346959 39 1 0 -2.698137 0.024348 -2.560902 40 1 0 -5.980148 -1.232961 0.932571 41 1 0 -5.100874 -0.322018 -3.173287 42 1 0 -3.660541 1.989035 2.321206 43 1 0 3.088548 -1.148532 3.231062 44 1 0 -3.105057 4.364411 -1.057472 45 1 0 5.132282 -1.031773 2.246772 46 1 0 3.108901 -0.059938 -1.414122 47 1 0 7.285552 -0.389834 1.238629 48 1 0 5.282086 0.576196 -2.441607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536152 4.239743 6.294796 0.000000 5 N 4.972940 3.358160 6.047883 2.988015 0.000000 6 N 2.561387 5.337239 8.681416 3.079814 4.867989 7 N 5.886520 4.483290 6.304542 2.865532 1.348880 8 N 7.040631 4.496589 5.884323 4.818475 2.186739 9 N 9.346853 12.837533 15.734767 9.499778 11.231169 10 C 3.803259 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119658 6.349562 2.386460 3.818172 12 C 3.568451 2.873867 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954430 4.152847 6.369617 2.809247 5.007366 15 C 1.745486 4.159755 7.817684 2.984172 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754134 3.638401 18 C 2.535675 6.253781 9.939945 4.325982 5.685710 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597846 21 C 5.815140 3.378823 5.778015 4.225761 1.341996 22 C 1.715946 6.003190 10.123843 5.050715 5.824232 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633960 11.094540 5.128280 6.686216 25 C 7.007676 4.991188 6.177033 4.081135 2.086264 26 C 4.701166 8.725068 12.399303 6.498728 7.830334 27 C 4.971841 8.047462 11.021928 4.846475 6.772044 28 C 6.076209 9.999018 13.500722 7.426577 8.872001 29 C 6.289649 9.411736 12.242456 6.027494 7.950414 30 C 6.757453 10.306452 13.428885 7.223434 8.924609 31 C 8.191466 11.705096 14.694258 8.461689 10.185170 32 H 2.791066 2.394227 6.061519 3.303417 4.044071 33 H 3.270001 3.867564 7.411386 2.534284 2.078944 34 H 3.209288 2.280918 6.431645 3.349234 2.061067 35 H 4.397432 4.980278 6.914917 2.501695 5.187877 36 H 4.821212 3.973564 5.437011 3.109101 5.134317 37 H 3.894856 4.690126 7.066011 3.832068 5.915816 38 H 5.159957 4.537407 6.326985 0.973331 2.547000 39 H 6.416324 4.488973 4.495267 2.346423 3.915081 40 H 6.945644 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430031 42 H 5.669827 2.958612 5.834444 4.872424 2.128915 43 H 2.452485 6.809000 11.083061 6.082799 6.621429 44 H 7.964803 5.990645 6.595628 4.684769 3.126946 45 H 4.427669 8.699776 12.636814 6.990891 8.063969 46 H 4.900803 7.421523 10.094473 3.914663 6.097396 47 H 6.778661 10.862128 14.497748 8.467736 9.786860 48 H 7.115445 9.888875 12.361823 6.193094 8.263577 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613453 10.939143 13.027042 0.000000 10 C 3.209968 2.970124 4.411983 10.365816 0.000000 11 C 2.487135 4.469430 5.834295 10.043274 1.555769 12 C 3.581009 2.426866 3.601457 10.440347 1.547696 13 C 4.646238 3.295227 4.151507 11.791665 1.531796 14 C 2.990739 5.401145 6.896870 10.057723 2.546041 15 C 1.295568 4.944877 6.472715 8.867892 2.533827 16 C 5.512207 4.080333 4.239036 12.903995 2.561977 17 C 5.450280 3.625337 4.532018 12.157365 2.550762 18 C 1.380407 6.091757 7.842416 6.862884 4.402048 19 C 6.838116 4.971758 4.699932 14.195382 3.854831 20 C 6.787464 4.593969 4.967213 13.508904 3.841881 21 C 6.092458 2.198801 1.321991 12.494318 3.526309 22 C 2.315317 6.488868 7.938753 7.763515 4.758427 23 C 7.360701 5.161068 5.025307 14.443276 4.321192 24 C 2.459639 6.863805 8.777025 5.388013 5.521767 25 C 6.526662 1.322102 1.355286 12.089971 4.072604 26 C 3.738953 8.063258 9.888763 4.831451 6.811538 27 C 2.839506 6.681139 8.776570 4.833391 5.579590 28 C 4.876651 8.952104 10.866439 3.508777 7.915596 29 C 4.223785 7.725811 9.861727 3.509797 6.879837 30 C 5.069494 8.800623 10.853514 2.596070 7.944418 31 C 6.473673 9.958427 12.036905 1.157859 9.274110 32 H 3.328334 4.935349 5.914345 10.939698 2.141181 33 H 3.021866 2.719780 4.205537 9.465243 2.158579 34 H 3.983159 3.302077 3.914871 11.045190 2.200462 35 H 2.745700 5.332777 7.092707 9.261805 2.808155 36 H 4.029908 5.488411 6.788947 11.017035 2.767011 37 H 3.216612 6.408052 7.849736 10.085606 3.494075 38 H 3.793326 2.056059 4.155116 9.725337 1.936520 39 H 5.212226 3.584638 4.916233 11.443651 2.722620 40 H 7.580829 5.773858 5.178969 15.045210 4.715652 41 H 7.524699 5.210714 5.614636 13.910561 4.717539 42 H 6.390490 3.226154 2.154151 13.049838 3.916044 43 H 3.357917 7.318860 8.664997 7.727042 5.768930 44 H 7.261544 2.101835 2.150317 12.339747 4.910941 45 H 4.091770 8.458386 10.125612 5.636078 7.098648 46 H 2.465310 5.913292 8.071612 5.653778 4.793318 47 H 5.842041 9.910696 11.762661 3.486958 8.898062 48 H 4.859229 7.871173 10.070631 3.488245 7.212933 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168956 3.064413 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413634 5.877776 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797959 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497979 6.158665 4.777196 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557748 7.015993 5.309530 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178058 26 C 6.158350 6.705456 8.313999 6.566656 4.720266 27 C 5.220261 5.804077 7.018265 5.359178 4.124492 28 C 7.352376 7.842397 9.418106 7.639645 5.970767 29 C 6.583368 7.084648 8.291879 6.625570 5.510188 30 C 7.534128 8.007003 9.407916 7.664505 6.299916 31 C 8.917969 9.344200 10.716222 8.976317 7.720203 32 H 1.095212 2.810896 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690522 3.761480 3.748615 39 H 3.728867 3.918106 2.132587 3.568127 4.905856 40 H 5.161322 5.044254 3.425975 5.658815 6.477104 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941255 2.861602 3.750797 6.231777 5.522238 43 H 4.949314 5.355858 7.154966 5.826328 3.494613 44 H 6.457982 4.455882 4.798664 7.242044 7.036865 45 H 6.334396 6.879533 8.581730 6.861467 4.839885 46 H 4.573006 5.191765 6.164977 4.615506 3.722030 47 H 8.290735 8.752519 10.406924 8.609136 6.866846 48 H 7.054398 7.520007 8.542401 6.965629 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398099 4.190180 6.857567 4.126810 4.810242 22 C 6.645748 7.245281 1.368252 8.000831 8.518339 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744995 1.475048 9.253363 9.116282 25 C 4.530519 4.160756 7.376256 5.128557 4.793548 26 C 9.120739 9.105979 2.508359 10.482702 10.472967 27 C 8.091307 7.513280 2.483405 9.388926 8.886507 28 C 10.315657 10.099422 3.779041 11.669335 11.478152 29 C 9.414269 8.684327 3.762842 10.693715 10.045170 30 C 10.446905 9.911033 4.266838 11.764981 11.284590 31 C 11.800693 11.136591 5.705032 13.103475 12.499016 32 H 2.764788 3.838772 4.315548 3.982448 4.802750 33 H 4.122620 4.471435 3.646387 5.449181 5.723258 34 H 2.942623 4.212122 4.664335 4.231380 5.212358 35 H 4.562685 3.779968 4.065108 5.580955 4.942164 36 H 3.396571 2.952242 5.333822 4.171888 3.800954 37 H 4.583019 4.585398 4.292713 5.540188 5.537590 38 H 3.965332 2.860466 4.912200 5.016834 4.174285 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330059 4.696271 7.080701 3.993444 5.207705 43 H 7.560501 8.280085 2.212982 8.906813 9.541346 44 H 5.404998 4.680728 8.118807 5.875285 5.197061 45 H 9.245221 9.498285 2.735605 10.610025 10.839688 46 H 7.320710 6.546653 2.670844 8.573785 7.909269 47 H 11.252722 11.133500 4.656008 12.615137 12.510776 48 H 9.752987 8.767698 4.633069 10.977094 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826668 0.000000 23 C 4.758939 8.821417 0.000000 24 C 7.918224 2.537393 9.766435 0.000000 25 C 2.090236 7.695715 5.221103 8.150187 0.000000 26 C 9.003331 3.025035 11.070238 1.401045 9.316711 27 C 8.078602 3.766075 9.710875 1.400616 7.961536 28 C 10.076477 4.406671 12.172459 2.421670 10.187064 29 C 9.257059 4.947784 10.945542 2.421382 8.959829 30 C 10.190554 5.204646 12.115776 2.791944 10.024410 31 C 11.451336 6.618714 13.392894 4.230154 11.141245 32 H 4.771639 4.231917 4.832356 5.696926 5.925474 33 H 3.247463 3.810825 6.103122 4.673972 3.887819 34 H 2.644020 4.430030 5.190936 5.953011 4.134144 35 H 6.319815 4.864810 5.706905 4.855061 6.508477 36 H 5.987923 5.799205 4.310923 6.371330 6.459726 37 H 6.876795 4.681367 5.933982 5.332525 7.535320 38 H 3.771934 5.618758 5.064297 5.613402 3.253629 39 H 4.686729 7.215976 3.373129 7.353768 4.248610 40 H 4.576608 8.516309 2.162656 9.981157 5.824615 41 H 5.648948 9.387090 2.140922 9.782586 5.311070 42 H 1.081176 6.848198 4.882653 8.255973 3.151150 43 H 7.545280 1.079838 9.791166 2.941994 8.480724 44 H 3.134362 8.546861 5.754871 8.764135 1.080414 45 H 9.151735 2.730049 11.315508 2.161486 9.687307 46 H 7.431216 4.028051 8.798806 2.145880 7.197864 47 H 10.952612 5.071800 13.167734 3.406368 11.125323 48 H 9.584111 5.889881 11.097359 3.406282 9.060910 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806702 6.148988 8.075958 7.527905 8.390403 33 H 5.777824 4.945383 6.873901 6.188593 7.049725 34 H 6.985786 6.416511 8.216159 7.736870 8.546342 35 H 6.174895 4.652184 7.114093 5.834922 6.967782 36 H 7.647707 6.341383 8.703462 7.575803 8.671486 37 H 6.463143 5.534434 7.556041 6.774786 7.691210 38 H 6.953301 5.251497 7.813083 6.339527 7.545548 39 H 8.744635 6.943000 9.630143 8.022097 9.308766 40 H 11.152237 10.223578 12.387280 11.555192 12.571281 41 H 11.163649 9.422914 12.095394 10.502770 11.794636 42 H 9.271262 8.578435 10.424437 9.811910 10.669312 43 H 2.918955 4.303489 4.249725 5.302159 5.278858 44 H 9.937150 8.431405 10.706447 9.320303 10.423645 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374534 3.334602 0.000000 34 H 9.924501 2.566977 1.782948 0.000000 35 H 8.216357 3.061723 4.256661 4.694776 0.000000 36 H 9.955444 2.505353 4.743358 4.526530 1.777876 37 H 9.003807 2.489528 4.906077 4.832811 1.774883 38 H 8.724918 4.038434 2.560077 3.504351 3.444074 39 H 10.465612 4.291174 4.512845 4.671384 3.443196 40 H 13.936263 4.519375 6.127594 4.697639 6.468639 41 H 12.945123 5.776036 6.578453 6.220292 5.492451 42 H 11.977019 4.679781 3.639204 2.536350 6.705823 43 H 6.621326 5.168723 4.626633 5.191917 5.927367 44 H 11.452004 6.865455 4.777050 5.185850 7.122936 45 H 4.587883 6.828339 5.988011 6.993144 6.630806 46 H 4.602633 5.585726 4.437712 5.914299 3.810952 47 H 2.673017 8.952837 7.771416 9.058210 8.129105 48 H 2.673021 8.063403 6.671907 8.275767 6.063572 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797242 0.000000 39 H 3.077623 4.621775 2.399862 0.000000 40 H 4.995301 6.212456 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735081 2.503623 4.296627 42 H 6.210644 6.993529 4.582497 5.349878 4.205965 43 H 6.844188 5.659183 6.596724 8.270926 9.355823 44 H 7.145235 8.296225 3.771421 4.611077 6.599772 45 H 7.949045 6.662842 7.476483 9.249032 11.191680 46 H 5.522648 4.943107 4.327232 5.919790 9.460115 47 H 9.684759 8.462138 8.848603 10.690278 13.295989 48 H 7.829881 7.198163 6.429653 8.000171 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429067 7.498158 0.000000 44 H 5.515667 4.167306 9.335139 0.000000 45 H 11.601650 9.297557 2.271412 10.387040 0.000000 46 H 8.400224 7.998520 4.771079 7.636449 4.294261 47 H 13.148884 11.253797 4.707468 11.655028 2.462723 48 H 10.447392 10.229911 6.321825 9.306480 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465566385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2285 1737. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003354 -0.000001836 2 9 0.000000266 -0.000002427 -0.000000587 3 9 -0.000000085 0.000001233 -0.000000305 4 8 -0.000000173 0.000001471 0.000000574 5 7 -0.000000056 -0.000001144 0.000002642 6 7 0.000000055 -0.000000332 -0.000001374 7 7 -0.000000067 0.000000445 0.000003769 8 7 -0.000000039 -0.000001041 0.000004981 9 7 -0.000000259 0.000002745 0.000000104 10 6 -0.000000007 0.000000018 0.000000061 11 6 0.000000136 -0.000000459 -0.000001639 12 6 -0.000000021 -0.000001391 0.000001243 13 6 -0.000000042 0.000000354 0.000000013 14 6 0.000000096 0.000001030 -0.000002823 15 6 0.000000263 -0.000000871 -0.000001638 16 6 0.000000101 -0.000000863 -0.000000351 17 6 -0.000000224 0.000001918 0.000000155 18 6 0.000000130 -0.000001212 -0.000001326 19 6 0.000000067 -0.000000628 -0.000000487 20 6 -0.000000206 0.000002232 0.000000117 21 6 -0.000000188 -0.000002051 0.000003441 22 6 0.000000309 -0.000002576 -0.000001472 23 6 -0.000000076 0.000000954 -0.000000182 24 6 0.000000123 -0.000000301 -0.000000993 25 6 -0.000000452 -0.000000272 0.000004599 26 6 0.000000284 -0.000001109 -0.000001227 27 6 -0.000000093 0.000001335 -0.000000569 28 6 0.000000092 -0.000000261 -0.000001091 29 6 -0.000000027 0.000002076 -0.000000149 30 6 -0.000000027 0.000001284 -0.000000460 31 6 -0.000000373 0.000002026 -0.000000041 32 1 0.000000265 -0.000001440 -0.000002109 33 1 0.000000016 -0.000001389 0.000001528 34 1 0.000000179 -0.000002580 0.000000821 35 1 -0.000000035 0.000001991 -0.000002377 36 1 0.000000048 0.000001494 -0.000002890 37 1 0.000000188 0.000000677 -0.000004038 38 1 -0.000000228 0.000001539 0.000001732 39 1 -0.000000290 0.000002870 0.000000452 40 1 0.000000205 -0.000001616 -0.000000701 41 1 -0.000000335 0.000003439 0.000000298 42 1 0.000000099 -0.000003114 0.000002968 43 1 0.000000440 -0.000003672 -0.000001637 44 1 -0.000000455 0.000001042 0.000005773 45 1 0.000000310 -0.000002329 -0.000001717 46 1 -0.000000179 0.000001890 -0.000000322 47 1 0.000000129 -0.000000933 -0.000001163 48 1 -0.000000339 0.000003301 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005773 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000055 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -3.59D-11 DEPred=-3.14D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.78050612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 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0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000030 0.000004 NO Predicted change in Energy=-2.212570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560164 2.611994 2 9 0 -3.552209 -0.911044 1.745657 3 9 0 -6.943074 -0.983036 -1.477809 4 8 0 -0.785011 0.298145 -1.230228 5 7 0 -2.192986 2.003641 0.779030 6 7 0 1.566532 -1.041454 0.239804 7 7 0 -1.985877 2.739949 -0.332022 8 7 0 -3.815945 3.469109 0.763795 9 7 0 8.688778 0.796577 -1.724860 10 6 0 -1.505401 -0.183539 -0.122292 11 6 0 -0.868996 -1.543428 0.285276 12 6 0 -1.379014 0.831670 1.039060 13 6 0 -2.976901 -0.398780 -0.489388 14 6 0 -0.780942 -2.493027 -0.912073 15 6 0 0.495679 -1.356666 0.897383 16 6 0 -3.934027 -0.757216 0.457705 17 6 0 -3.423581 -0.245641 -1.802505 18 6 0 2.664846 -0.936507 1.069392 19 6 0 -5.270648 -0.959327 0.161958 20 6 0 -4.756601 -0.439901 -2.153062 21 6 0 -3.293477 2.441128 1.410280 22 6 0 2.410085 -1.179623 2.391551 23 6 0 -5.655597 -0.793372 -1.159923 24 6 0 3.969122 -0.574433 0.483275 25 6 0 -2.982714 3.607691 -0.296073 26 6 0 5.153922 -0.667999 1.225178 27 6 0 4.027205 -0.127128 -0.842723 28 6 0 6.370069 -0.314257 0.662848 29 6 0 5.239221 0.227593 -1.415855 30 6 0 6.414217 0.135998 -0.662042 31 6 0 7.674197 0.501949 -1.251091 32 1 0 -1.523722 -1.975478 1.049577 33 1 0 -0.333121 1.138589 1.117546 34 1 0 -1.706390 0.406846 1.987941 35 1 0 -0.117201 -2.072653 -1.668216 36 1 0 -1.769028 -2.648651 -1.351144 37 1 0 -0.384582 -3.459310 -0.593090 38 1 0 -1.019291 1.235622 -1.346950 39 1 0 -2.698138 0.024365 -2.560901 40 1 0 -5.980147 -1.232968 0.932564 41 1 0 -5.100874 -0.322000 -3.173288 42 1 0 -3.660538 1.989029 2.321222 43 1 0 3.088545 -1.148545 3.231060 44 1 0 -3.105060 4.364415 -1.057450 45 1 0 5.132271 -1.031672 2.246805 46 1 0 3.108915 -0.060037 -1.414155 47 1 0 7.285539 -0.389739 1.238660 48 1 0 5.282099 0.576094 -2.441642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536154 4.239742 6.294796 0.000000 5 N 4.972944 3.358161 6.047884 2.988013 0.000000 6 N 2.561387 5.337238 8.681417 3.079817 4.867991 7 N 5.886524 4.483290 6.304542 2.865529 1.348880 8 N 7.040634 4.496592 5.884329 4.818475 2.186738 9 N 9.346854 12.837532 15.734765 9.499778 11.231173 10 C 3.803261 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119656 6.349561 2.386461 3.818172 12 C 3.568455 2.873866 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827549 14 C 3.954429 4.152844 6.369615 2.809249 5.007366 15 C 1.745486 4.159753 7.817683 2.984174 4.305182 16 C 5.219137 1.352134 3.584909 3.725481 3.279757 17 C 6.216645 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253779 9.939945 4.325983 5.685711 19 C 6.529116 2.337405 2.342309 4.862135 4.316475 20 C 7.368812 4.107621 2.351941 4.143653 4.597845 21 C 5.815144 3.378827 5.778021 4.225761 1.341996 22 C 1.715946 6.003188 10.123842 5.050715 5.824230 23 C 7.474329 3.588939 1.339634 4.991890 4.855152 24 C 3.982024 7.633959 11.094540 5.128281 6.686218 25 C 7.007680 4.991187 6.177032 4.081132 2.086263 26 C 4.701166 8.725061 12.399302 6.498721 7.830310 27 C 4.971843 8.047469 11.021929 4.846487 6.772077 28 C 6.076209 9.999012 13.500720 7.426570 8.871981 29 C 6.289651 9.411742 12.242457 6.027504 7.950444 30 C 6.757454 10.306452 13.428884 7.223434 8.924613 31 C 8.191468 11.705095 14.694257 8.461689 10.185174 32 H 2.791066 2.394224 6.061517 3.303418 4.044070 33 H 3.270006 3.867563 7.411386 2.534283 2.078943 34 H 3.209292 2.280917 6.431645 3.349234 2.061067 35 H 4.397431 4.980276 6.914915 2.501697 5.187877 36 H 4.821212 3.973561 5.437008 3.109103 5.134316 37 H 3.894854 4.690124 7.066008 3.832070 5.915815 38 H 5.159960 4.537407 6.326987 0.973331 2.546999 39 H 6.416326 4.488972 4.495267 2.346423 3.915080 40 H 6.945643 2.580627 2.607603 5.831931 4.984155 41 H 8.321794 5.190506 2.589462 4.773546 5.430031 42 H 5.669830 2.958619 5.834453 4.872426 2.128915 43 H 2.452484 6.808997 11.083060 6.082798 6.621427 44 H 7.964806 5.990644 6.595626 4.684766 3.126946 45 H 4.427669 8.699764 12.636814 6.990880 8.063925 46 H 4.900805 7.421536 10.094476 3.914688 6.097456 47 H 6.778661 10.862117 14.497745 8.467725 9.786826 48 H 7.115448 9.888885 12.361825 6.193109 8.263626 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613452 10.939148 13.027046 0.000000 10 C 3.209970 2.970122 4.411984 10.365816 0.000000 11 C 2.487135 4.469428 5.834296 10.043272 1.555770 12 C 3.581012 2.426866 3.601456 10.440351 1.547696 13 C 4.646239 3.295225 4.151509 11.791664 1.531796 14 C 2.990739 5.401144 6.896871 10.057719 2.546041 15 C 1.295568 4.944877 6.472716 8.867891 2.533828 16 C 5.512207 4.080333 4.239039 12.903994 2.561976 17 C 5.450282 3.625336 4.532021 12.157364 2.550762 18 C 1.380407 6.091757 7.842416 6.862885 4.402049 19 C 6.838116 4.971757 4.699937 14.195381 3.854831 20 C 6.787465 4.593968 4.967217 13.508902 3.841881 21 C 6.092461 2.198801 1.321991 12.494322 3.526311 22 C 2.315316 6.488865 7.938749 7.763517 4.758426 23 C 7.360702 5.161068 5.025312 14.443275 4.321192 24 C 2.459639 6.863807 8.777026 5.388013 5.521767 25 C 6.526665 1.322102 1.355286 12.089976 4.072601 26 C 3.738957 8.063232 9.888733 4.831451 6.811532 27 C 2.839501 6.681175 8.776606 4.833390 5.579600 28 C 4.876654 8.952082 10.866413 3.508777 7.915590 29 C 4.223781 7.725844 9.861761 3.509797 6.879845 30 C 5.069494 8.800627 10.853518 2.596069 7.944418 31 C 6.473673 9.958432 12.036909 1.157859 9.274110 32 H 3.328334 4.935347 5.914346 10.939697 2.141181 33 H 3.021870 2.719779 4.205535 9.465247 2.158578 34 H 3.983161 3.302077 3.914870 11.045194 2.200462 35 H 2.745700 5.332776 7.092708 9.261801 2.808155 36 H 4.029908 5.488410 6.788949 11.017031 2.767012 37 H 3.216611 6.408050 7.849737 10.085601 3.494075 38 H 3.793329 2.056056 4.155115 9.725338 1.936520 39 H 5.212229 3.584636 4.916235 11.443650 2.722621 40 H 7.580828 5.773858 5.178975 15.045209 4.715652 41 H 7.524700 5.210713 5.614640 13.910559 4.717539 42 H 6.390492 3.226154 2.154151 13.049840 3.916047 43 H 3.357917 7.318858 8.664993 7.727048 5.768929 44 H 7.261546 2.101835 2.150317 12.339754 4.910938 45 H 4.091778 8.458339 10.125558 5.636077 7.098637 46 H 2.465300 5.913361 8.071680 5.653778 4.793337 47 H 5.842045 9.910658 11.762616 3.486958 8.898053 48 H 4.859223 7.871228 10.070688 3.488244 7.212946 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851139 4.491653 17 C 3.545277 3.662697 1.395439 3.581502 4.887164 18 C 3.670317 4.413635 5.877776 4.268772 2.216170 19 C 4.441950 4.372847 2.449436 4.864487 5.826598 20 C 4.719824 4.818157 2.436562 4.643409 6.142647 21 C 4.797961 2.528503 3.431332 6.004335 5.389249 22 C 3.914220 4.497977 6.158664 4.777197 2.434920 23 C 5.055960 5.075968 2.789396 5.168415 6.510607 24 C 4.938172 5.557749 7.015993 5.309530 3.584436 25 C 5.598196 3.472856 4.011136 6.515060 6.178058 26 C 6.158355 6.705438 8.313994 6.566672 4.720270 27 C 5.220256 5.804102 7.018272 5.359157 4.124489 28 C 7.352379 7.842383 9.418102 7.639658 5.970769 29 C 6.583363 7.084670 8.291884 6.625551 5.510185 30 C 7.534127 8.007006 9.407916 7.664503 6.299916 31 C 8.917967 9.344204 10.716221 8.976313 7.720202 32 H 1.095213 2.810895 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184319 2.638499 34 H 2.721005 1.089966 2.898343 4.204259 3.024632 35 H 2.159029 4.166126 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226432 2.446553 2.690523 3.761482 3.748616 39 H 3.728868 3.918106 2.132587 3.568128 4.905858 40 H 5.161321 5.044254 3.425975 5.658813 6.477102 41 H 5.600209 5.738212 3.423518 5.337440 6.997306 42 H 4.941258 2.861603 3.750802 6.231780 5.522240 43 H 4.949314 5.355856 7.154965 5.826329 3.494613 44 H 6.457979 4.455881 4.798661 7.242041 7.036864 45 H 6.334406 6.879500 8.581724 6.861498 4.839892 46 H 4.572995 5.191812 6.164989 4.615465 3.722024 47 H 8.290741 8.752494 10.406916 8.609157 6.866850 48 H 7.054390 7.520042 8.542409 6.965598 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767129 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398103 4.190184 6.857567 4.126815 4.810247 22 C 6.645746 7.245281 1.368252 8.000829 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744996 1.475048 9.253363 9.116283 25 C 4.530517 4.160753 7.376257 5.128556 4.793546 26 C 9.120734 9.105977 2.508359 10.482698 10.472965 27 C 8.091312 7.513284 2.483405 9.388930 8.886510 28 C 10.315653 10.099419 3.779041 11.669331 11.478150 29 C 9.414274 8.684330 3.762843 10.693718 10.045171 30 C 10.446904 9.911033 4.266839 11.764980 11.284590 31 C 11.800693 11.136590 5.705033 13.103474 12.499015 32 H 2.764786 3.838772 4.315549 3.982446 4.802749 33 H 4.122619 4.471435 3.646388 5.449180 5.723258 34 H 2.942623 4.212122 4.664336 4.231380 5.212358 35 H 4.562683 3.779968 4.065109 5.580954 4.942164 36 H 3.396569 2.952242 5.333823 4.171886 3.800953 37 H 4.583017 4.585398 4.292714 5.540185 5.537589 38 H 3.965333 2.860468 4.912201 5.016835 4.174287 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330067 4.696277 7.080700 3.993453 5.207712 43 H 7.560499 8.280085 2.212982 8.906811 9.541345 44 H 5.404996 4.680724 8.118808 5.875283 5.197057 45 H 9.245213 9.498283 2.735607 10.610021 10.839687 46 H 7.320721 6.546661 2.670843 8.573793 7.909274 47 H 11.252715 11.133495 4.656008 12.615131 12.510772 48 H 9.752995 8.767703 4.633070 10.977100 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758945 8.821416 0.000000 24 C 7.918225 2.537394 9.766435 0.000000 25 C 2.090236 7.695712 5.221101 8.150188 0.000000 26 C 9.003304 3.025034 11.070236 1.401045 9.316683 27 C 8.078635 3.766080 9.710878 1.400617 7.961574 28 C 10.076454 4.406671 12.172456 2.421670 10.187039 29 C 9.257089 4.947788 10.945544 2.421382 8.959866 30 C 10.190557 5.204648 12.115776 2.791944 10.024415 31 C 11.451340 6.618717 13.392893 4.230155 11.141250 32 H 4.771640 4.231917 4.832355 5.696926 5.925471 33 H 3.247462 3.810823 6.103122 4.673974 3.887818 34 H 2.644020 4.430028 5.190936 5.953013 4.134143 35 H 6.319817 4.864811 5.706904 4.855061 6.508475 36 H 5.987926 5.799206 4.310921 6.371330 6.459723 37 H 6.876797 4.681369 5.933980 5.332525 7.535318 38 H 3.771934 5.618756 5.064299 5.613403 3.253626 39 H 4.686732 7.215976 3.373129 7.353769 4.248606 40 H 4.576614 8.516307 2.162656 9.981156 5.824614 41 H 5.648952 9.387090 2.140922 9.782587 5.311068 42 H 1.081176 6.848194 4.882662 8.255973 3.151150 43 H 7.545276 1.079838 9.791164 2.941997 8.480722 44 H 3.134362 8.546859 5.754868 8.764137 1.080414 45 H 9.151685 2.730044 11.315506 2.161486 9.687255 46 H 7.431277 4.028057 8.798811 2.145880 7.197936 47 H 10.952572 5.071798 13.167730 3.406368 11.125281 48 H 9.584162 5.889887 11.097362 3.406282 9.060970 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399013 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806708 6.148983 8.075962 7.527900 8.390402 33 H 5.777801 4.945415 6.873883 6.188620 7.049729 34 H 6.985770 6.416533 8.216146 7.736890 8.546346 35 H 6.174911 4.652162 7.114105 5.834901 6.967779 36 H 7.647723 6.341363 8.703474 7.575785 8.671484 37 H 6.463169 5.534403 7.556061 6.774759 7.691207 38 H 6.953286 5.251519 7.813070 6.339546 7.545549 39 H 8.744633 6.943005 9.630140 8.022100 9.308766 40 H 11.152233 10.223581 12.387276 11.555195 12.571280 41 H 11.163649 9.422915 12.095393 10.502770 11.794636 42 H 9.271236 8.578465 10.424414 9.811937 10.669315 43 H 2.918950 4.303497 4.249724 5.302168 5.278863 44 H 9.937121 8.431445 10.706422 9.320342 10.423650 45 H 1.084642 3.403610 2.134420 3.874566 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408073 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374538 3.334602 0.000000 34 H 9.924505 2.566976 1.782948 0.000000 35 H 8.216353 3.061722 4.256661 4.694776 0.000000 36 H 9.955441 2.505353 4.743358 4.526530 1.777876 37 H 9.003803 2.489528 4.906078 4.832811 1.774883 38 H 8.724919 4.038435 2.560075 3.504351 3.444076 39 H 10.465611 4.291174 4.512845 4.671384 3.443197 40 H 13.936262 4.519373 6.127594 4.697639 6.468637 41 H 12.945122 5.776036 6.578453 6.220292 5.492451 42 H 11.977022 4.679784 3.639202 2.536351 6.705827 43 H 6.621331 5.168723 4.626632 5.191915 5.927368 44 H 11.452010 6.865452 4.777050 5.185850 7.122933 45 H 4.587882 6.828351 5.987969 6.993113 6.630837 46 H 4.602632 5.585716 4.437772 5.914339 3.810905 47 H 2.673017 8.952844 7.771385 9.058187 8.129126 48 H 2.673021 8.063395 6.671949 8.275798 6.063538 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955970 4.797243 0.000000 39 H 3.077625 4.621776 2.399864 0.000000 40 H 4.995298 6.212453 5.991678 4.955479 0.000000 41 H 4.453618 6.224431 4.735083 2.503623 4.296627 42 H 6.210648 6.993532 4.582498 5.349882 4.205974 43 H 6.844189 5.659184 6.596722 8.270927 9.355821 44 H 7.145232 8.296222 3.771417 4.611072 6.599771 45 H 7.949075 6.662890 7.476458 9.249030 11.191675 46 H 5.522610 4.943048 4.327278 5.919798 9.460122 47 H 9.684780 8.462171 8.848581 10.690274 13.295983 48 H 7.829851 7.198118 6.429685 8.000176 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132296 0.000000 43 H 10.429067 7.498153 0.000000 44 H 5.515663 4.167306 9.335137 0.000000 45 H 11.601651 9.297509 2.271395 10.386986 0.000000 46 H 8.400226 7.998575 4.771089 7.636524 4.294261 47 H 13.148882 11.253759 4.707463 11.654984 2.462722 48 H 10.447393 10.229957 6.321836 9.306546 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463382619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3193 2904. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 2894. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000204 -0.000002594 -0.000001798 2 9 0.000000164 -0.000002427 -0.000000600 3 9 -0.000000194 0.000001223 -0.000000328 4 8 -0.000000085 0.000001188 0.000000520 5 7 0.000000191 -0.000001081 0.000003231 6 7 0.000000159 0.000000025 -0.000001427 7 7 -0.000000604 0.000000001 0.000003562 8 7 -0.000000233 -0.000001158 0.000004533 9 7 -0.000000122 0.000002746 0.000000038 10 6 0.000000050 -0.000000143 0.000000260 11 6 0.000000137 -0.000000531 -0.000001579 12 6 0.000000106 -0.000001415 0.000001378 13 6 -0.000000044 0.000000353 -0.000000233 14 6 0.000000073 0.000001085 -0.000002813 15 6 0.000000219 -0.000001490 -0.000001617 16 6 0.000000096 -0.000000859 -0.000000264 17 6 -0.000000205 0.000001911 0.000000228 18 6 0.000000126 -0.000000958 -0.000001438 19 6 0.000000019 -0.000000641 -0.000000465 20 6 -0.000000248 0.000002248 0.000000142 21 6 0.000000025 -0.000002235 0.000003197 22 6 0.000000446 -0.000003127 -0.000001571 23 6 0.000000136 0.000000976 -0.000000180 24 6 -0.000000045 -0.000000157 -0.000001101 25 6 -0.000000388 0.000000618 0.000004954 26 6 0.000000154 -0.000001213 -0.000001153 27 6 -0.000000161 0.000001297 -0.000000395 28 6 0.000000253 -0.000000321 -0.000000928 29 6 -0.000000289 0.000002120 -0.000000268 30 6 -0.000000043 0.000001232 -0.000000396 31 6 -0.000000288 0.000002110 -0.000000079 32 1 0.000000344 -0.000001375 -0.000002198 33 1 0.000000034 -0.000001430 0.000001573 34 1 0.000000230 -0.000002557 0.000000752 35 1 -0.000000020 0.000001982 -0.000002430 36 1 0.000000076 0.000001506 -0.000002882 37 1 0.000000194 0.000000684 -0.000004040 38 1 -0.000000279 0.000001594 0.000001702 39 1 -0.000000281 0.000002863 0.000000450 40 1 0.000000202 -0.000001616 -0.000000680 41 1 -0.000000325 0.000003434 0.000000302 42 1 0.000000140 -0.000003090 0.000002918 43 1 0.000000471 -0.000003718 -0.000001623 44 1 -0.000000443 0.000001015 0.000005784 45 1 0.000000332 -0.000002390 -0.000001785 46 1 -0.000000118 0.000001949 -0.000000295 47 1 0.000000173 -0.000000989 -0.000001177 48 1 -0.000000338 0.000003359 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005784 RMS 0.000001587 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 0.000000081 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= 2.82D-11 DEPred=-2.21D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.29779686D-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= 2.52095618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 -0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13606 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12611 0.00000 0.00000 -0.00000 -0.00000 3.12611 D5 -2.89204 -0.00000 0.00000 -0.00001 -0.00001 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00001 -0.00001 -0.81316 D7 1.30980 -0.00000 0.00000 -0.00001 -0.00001 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01458 0.00000 0.00000 0.00001 0.00001 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 0.00000 0.00000 1.05513 D12 3.12547 0.00000 0.00000 -0.00000 -0.00000 3.12547 D13 1.96440 -0.00000 0.00000 -0.00001 -0.00001 1.96439 D14 -2.24265 -0.00000 0.00000 -0.00000 -0.00000 -2.24265 D15 -0.17232 -0.00000 0.00000 -0.00001 -0.00001 -0.17232 D16 -0.02048 -0.00000 0.00000 -0.00001 -0.00001 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 -0.00000 0.00000 -0.00000 -0.00000 -3.01884 D19 0.12906 0.00000 0.00000 0.00000 0.00000 0.12906 D20 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D25 3.13183 -0.00000 0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 0.00000 0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 0.00000 0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 0.00000 -0.00000 -0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95759 -0.00000 0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 -0.00000 -0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21127 0.00000 0.00000 -0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12362 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 0.00000 0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 0.00000 0.00000 -1.03710 D63 1.86227 -0.00000 0.00000 -0.00001 -0.00001 1.86225 D64 -1.28021 0.00000 0.00000 -0.00000 -0.00000 -1.28021 D65 -2.25863 -0.00000 0.00000 -0.00001 -0.00001 -2.25864 D66 0.88208 0.00000 0.00000 -0.00000 -0.00000 0.88207 D67 -0.17268 -0.00000 0.00000 -0.00001 -0.00001 -0.17269 D68 2.96803 0.00000 0.00000 -0.00000 -0.00000 2.96802 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 -0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D83 3.13393 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D86 -3.12600 -0.00000 0.00000 0.00000 0.00000 -3.12600 D87 3.13860 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D88 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95438 0.00000 0.00000 0.00006 0.00006 -2.95433 D90 0.18739 0.00000 0.00000 0.00005 0.00005 0.18745 D91 0.19609 0.00000 0.00000 0.00006 0.00006 0.19614 D92 -2.94533 0.00000 0.00000 0.00005 0.00005 -2.94527 D93 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D98 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00001 0.00001 0.02233 D103 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11944 D105 3.13464 0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 -0.00001 -0.00001 3.12358 D112 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13362 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000030 0.000004 NO Predicted change in Energy=-3.193214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560129 2.612005 2 9 0 -3.552215 -0.911036 1.745660 3 9 0 -6.943072 -0.983042 -1.477814 4 8 0 -0.785009 0.298136 -1.230226 5 7 0 -2.192989 2.003643 0.779023 6 7 0 1.566532 -1.041451 0.239807 7 7 0 -1.985881 2.739947 -0.332031 8 7 0 -3.815951 3.469108 0.763780 9 7 0 8.688780 0.796571 -1.724863 10 6 0 -1.505401 -0.183543 -0.122288 11 6 0 -0.868995 -1.543428 0.285286 12 6 0 -1.379016 0.831673 1.039059 13 6 0 -2.976901 -0.398785 -0.489387 14 6 0 -0.780940 -2.493033 -0.912058 15 6 0 0.495680 -1.356660 0.897390 16 6 0 -3.934029 -0.757214 0.457707 17 6 0 -3.423578 -0.245652 -1.802505 18 6 0 2.664846 -0.936498 1.069394 19 6 0 -5.270649 -0.959326 0.161958 20 6 0 -4.756597 -0.439912 -2.153065 21 6 0 -3.293483 2.441128 1.410268 22 6 0 2.410087 -1.179605 2.391555 23 6 0 -5.655595 -0.793378 -1.159926 24 6 0 3.969122 -0.574429 0.483275 25 6 0 -2.982717 3.607692 -0.296085 26 6 0 5.153930 -0.668053 1.225159 27 6 0 4.027198 -0.127071 -0.842706 28 6 0 6.370078 -0.314313 0.662829 29 6 0 5.239214 0.227649 -1.415838 30 6 0 6.414218 0.135997 -0.662043 31 6 0 7.674199 0.501946 -1.251093 32 1 0 -1.523720 -1.975475 1.049589 33 1 0 -0.333123 1.138593 1.117544 34 1 0 -1.706393 0.406853 1.987941 35 1 0 -0.117200 -2.072662 -1.668204 36 1 0 -1.769026 -2.648661 -1.351128 37 1 0 -0.384579 -3.459314 -0.593070 38 1 0 -1.019294 1.235610 -1.346957 39 1 0 -2.698132 0.024348 -2.560902 40 1 0 -5.980151 -1.232962 0.932563 41 1 0 -5.100867 -0.322017 -3.173292 42 1 0 -3.660547 1.989030 2.321209 43 1 0 3.088548 -1.148516 3.231063 44 1 0 -3.105061 4.364415 -1.057463 45 1 0 5.132284 -1.031774 2.246769 46 1 0 3.108902 -0.059937 -1.414124 47 1 0 7.285554 -0.389840 1.238625 48 1 0 5.282087 0.576192 -2.441610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733002 4.679089 0.000000 4 O 4.536143 4.239744 6.294795 0.000000 5 N 4.972928 3.358160 6.047883 2.988017 0.000000 6 N 2.561388 5.337244 8.681416 3.079811 4.867992 7 N 5.886509 4.483289 6.304539 2.865535 1.348880 8 N 7.040619 4.496589 5.884324 4.818479 2.186739 9 N 9.346852 12.837539 15.734765 9.499778 11.231178 10 C 3.803252 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119661 6.349564 2.386459 3.818173 12 C 3.568440 2.873868 6.370758 2.405652 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827550 14 C 3.954434 4.152847 6.369617 2.809247 5.007367 15 C 1.745486 4.159759 7.817685 2.984169 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216640 3.612307 3.610541 2.754134 3.638402 18 C 2.535675 6.253786 9.939946 4.325977 5.685711 19 C 6.529118 2.337405 2.342309 4.862135 4.316474 20 C 7.368810 4.107621 2.351941 4.143652 4.597846 21 C 5.815129 3.378822 5.778015 4.225763 1.341996 22 C 1.715946 6.003196 10.123845 5.050709 5.824228 23 C 7.474330 3.588939 1.339634 4.991889 4.855151 24 C 3.982023 7.633966 11.094540 5.128277 6.686220 25 C 7.007665 4.991188 6.177033 4.081140 2.086264 26 C 4.701166 8.725074 12.399303 6.498726 7.830339 27 C 4.971840 8.047468 11.021926 4.846474 6.772050 28 C 6.076209 9.999025 13.500722 7.426575 8.872008 29 C 6.289649 9.411743 12.242455 6.027494 7.950422 30 C 6.757452 10.306459 13.428883 7.223433 8.924616 31 C 8.191466 11.705102 14.694257 8.461688 10.185178 32 H 2.791067 2.394230 6.061523 3.303416 4.044071 33 H 3.269987 3.867566 7.411386 2.534284 2.078944 34 H 3.209279 2.280919 6.431646 3.349234 2.061067 35 H 4.397435 4.980279 6.914915 2.501695 5.187878 36 H 4.821216 3.973562 5.437010 3.109102 5.134317 37 H 3.894864 4.690128 7.066012 3.832067 5.915816 38 H 5.159949 4.537407 6.326981 0.973331 2.547003 39 H 6.416319 4.488973 4.495267 2.346422 3.915083 40 H 6.945648 2.580627 2.607603 5.831931 4.984153 41 H 8.321791 5.190506 2.589462 4.773544 5.430032 42 H 5.669816 2.958611 5.834446 4.872426 2.128915 43 H 2.452485 6.809006 11.083064 6.082791 6.621423 44 H 7.964791 5.990645 6.595628 4.684775 3.126947 45 H 4.427669 8.699782 12.636815 6.990888 8.063973 46 H 4.900802 7.421529 10.094471 3.914662 6.097401 47 H 6.778661 10.862135 14.497748 8.467734 9.786867 48 H 7.115445 9.888881 12.361821 6.193094 8.263586 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939153 13.027053 0.000000 10 C 3.209968 2.970125 4.411985 10.365819 0.000000 11 C 2.487135 4.469431 5.834297 10.043274 1.555769 12 C 3.581013 2.426867 3.601457 10.440355 1.547696 13 C 4.646238 3.295227 4.151510 11.791666 1.531797 14 C 2.990737 5.401147 6.896872 10.057720 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533826 16 C 5.512209 4.080332 4.239036 12.903998 2.561977 17 C 5.450278 3.625337 4.532022 12.157363 2.550762 18 C 1.380407 6.091757 7.842417 6.862884 4.402047 19 C 6.838118 4.971755 4.699932 14.195384 3.854832 20 C 6.787462 4.593967 4.967217 13.508901 3.841881 21 C 6.092462 2.198800 1.321991 12.494329 3.526310 22 C 2.315317 6.488863 7.938749 7.763514 4.758424 23 C 7.360701 5.161066 5.025309 14.443275 4.321192 24 C 2.459640 6.863809 8.777029 5.388013 5.521767 25 C 6.526667 1.322102 1.355286 12.089981 4.072607 26 C 3.738953 8.063263 9.888768 4.831451 6.811539 27 C 2.839507 6.681144 8.776576 4.833391 5.579592 28 C 4.876651 8.952111 10.866446 3.508777 7.915597 29 C 4.223786 7.725819 9.861735 3.509797 6.879839 30 C 5.069494 8.800631 10.853523 2.596070 7.944420 31 C 6.473673 9.958436 12.036914 1.157859 9.274112 32 H 3.328334 4.935350 5.914347 10.939697 2.141181 33 H 3.021871 2.719782 4.205537 9.465252 2.158579 34 H 3.983164 3.302077 3.914871 11.045198 2.200462 35 H 2.745698 5.332779 7.092710 9.261803 2.808155 36 H 4.029906 5.488413 6.788949 11.017032 2.767011 37 H 3.216609 6.408053 7.849738 10.085601 3.494075 38 H 3.793326 2.056063 4.155120 9.725341 1.936520 39 H 5.212222 3.584640 4.916239 11.443647 2.722620 40 H 7.580832 5.773855 5.178968 15.045214 4.715652 41 H 7.524696 5.210713 5.614640 13.910556 4.717539 42 H 6.390493 3.226153 2.154151 13.049848 3.916044 43 H 3.357917 7.318854 8.664990 7.727041 5.768926 44 H 7.261548 2.101835 2.150317 12.339757 4.910944 45 H 4.091769 8.458390 10.125616 5.636078 7.098647 46 H 2.465312 5.913297 8.071618 5.653778 4.793320 47 H 5.842041 9.910703 11.762669 3.486958 8.898064 48 H 4.859230 7.871182 10.070640 3.488245 7.212936 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168958 3.064413 1.393397 3.851141 4.491656 17 C 3.545277 3.662697 1.395439 3.581501 4.887162 18 C 3.670316 4.413635 5.877775 4.268769 2.216169 19 C 4.441953 4.372847 2.449437 4.864489 5.826601 20 C 4.719825 4.818157 2.436562 4.643409 6.142646 21 C 4.797960 2.528503 3.431329 6.004333 5.389248 22 C 3.914220 4.497976 6.158664 4.777196 2.434920 23 C 5.055962 5.075968 2.789396 5.168416 6.510608 24 C 4.938171 5.557751 7.015993 5.309528 3.584436 25 C 5.598200 3.472858 4.011142 6.515066 6.178059 26 C 6.158349 6.705460 8.313999 6.566653 4.720266 27 C 5.220262 5.804082 7.018266 5.359177 4.124493 28 C 7.352376 7.842403 9.418107 7.639643 5.970767 29 C 6.583369 7.084654 8.291880 6.625568 5.510188 30 C 7.534128 8.007010 9.407917 7.664503 6.299917 31 C 8.917969 9.344207 10.716222 8.976314 7.720203 32 H 1.095212 2.810895 2.639344 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638497 34 H 2.721005 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170125 4.240026 2.695088 1.092390 3.442962 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446556 2.690520 3.761479 3.748613 39 H 3.728867 3.918106 2.132587 3.568125 4.905853 40 H 5.161325 5.044254 3.425975 5.658816 6.477107 41 H 5.600210 5.738212 3.423518 5.337439 6.997305 42 H 4.941255 2.861602 3.750798 6.231776 5.522238 43 H 4.949314 5.355853 7.154964 5.826329 3.494613 44 H 6.457985 4.455883 4.798667 7.242048 7.036865 45 H 6.334394 6.879537 8.581730 6.861463 4.839883 46 H 4.573008 5.191770 6.164978 4.615506 3.722031 47 H 8.290735 8.752525 10.406924 8.609133 6.866846 48 H 7.054400 7.520014 8.542402 6.965627 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767125 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391966 8.106087 2.427626 0.000000 21 C 3.398098 4.190182 6.857569 4.126809 4.810243 22 C 6.645750 7.245278 1.368252 8.000834 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744992 1.475048 9.253365 9.116280 25 C 4.530519 4.160760 7.376257 5.128556 4.793550 26 C 9.120742 9.105977 2.508359 10.482704 10.472964 27 C 8.091309 7.513277 2.483405 9.388927 8.886504 28 C 10.315661 10.099419 3.779041 11.669338 11.478149 29 C 9.414272 8.684324 3.762842 10.693717 10.045167 30 C 10.446908 9.911031 4.266838 11.764983 11.284587 31 C 11.800696 11.136588 5.705032 13.103477 12.499013 32 H 2.764792 3.838775 4.315548 3.982453 4.802753 33 H 4.122620 4.471435 3.646388 5.449181 5.723258 34 H 2.942624 4.212122 4.664338 4.231381 5.212359 35 H 4.562684 3.779965 4.065107 5.580954 4.942162 36 H 3.396570 2.952242 5.333821 4.171887 3.800954 37 H 4.583020 4.585397 4.292712 5.540189 5.537591 38 H 3.965330 2.860462 4.912198 5.016831 4.174280 39 H 3.354144 1.083668 6.547046 3.872909 2.149220 40 H 2.153703 3.871879 8.651161 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330059 4.696273 7.080703 3.993445 5.207707 43 H 7.560504 8.280082 2.212982 8.906817 9.541344 44 H 5.404999 4.680733 8.118807 5.875285 5.197064 45 H 9.245224 9.498283 2.735605 10.610028 10.839686 46 H 7.320712 6.546650 2.670844 8.573786 7.909266 47 H 11.252726 11.133497 4.656008 12.615140 12.510773 48 H 9.752990 8.767695 4.633069 10.977095 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758939 8.821418 0.000000 24 C 7.918228 2.537393 9.766434 0.000000 25 C 2.090236 7.695710 5.221103 8.150190 0.000000 26 C 9.003336 3.025035 11.070238 1.401045 9.316716 27 C 8.078608 3.766075 9.710874 1.400616 7.961542 28 C 10.076484 4.406671 12.172459 2.421670 10.187070 29 C 9.257067 4.947784 10.945540 2.421382 8.959837 30 C 10.190562 5.204645 12.115775 2.791944 10.024418 31 C 11.451345 6.618714 13.392893 4.230154 11.141254 32 H 4.771639 4.231917 4.832360 5.696926 5.925476 33 H 3.247463 3.810820 6.103122 4.673976 3.887820 34 H 2.644019 4.430029 5.190937 5.953016 4.134144 35 H 6.319816 4.864810 5.706903 4.855059 6.508481 36 H 5.987923 5.799206 4.310922 6.371328 6.459730 37 H 6.876795 4.681369 5.933983 5.332522 7.535323 38 H 3.771936 5.618753 5.064293 5.613402 3.253634 39 H 4.686732 7.215971 3.373129 7.353763 4.248616 40 H 4.576606 8.516314 2.162656 9.981160 5.824613 41 H 5.648949 9.387088 2.140922 9.782582 5.311073 42 H 1.081176 6.848196 4.882654 8.255978 3.151150 43 H 7.545275 1.079838 9.791167 2.941994 8.480716 44 H 3.134362 8.546855 5.754872 8.764138 1.080414 45 H 9.151740 2.730050 11.315509 2.161486 9.687310 46 H 7.431221 4.028051 8.798805 2.145880 7.197870 47 H 10.952619 5.071800 13.167734 3.406368 11.125330 48 H 9.584120 5.889881 11.097357 3.406282 9.060919 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806702 6.148989 8.075957 7.527905 8.390403 33 H 5.777828 4.945390 6.873907 6.188601 7.049733 34 H 6.985792 6.416517 8.216165 7.736878 8.546350 35 H 6.174892 4.652183 7.114090 5.834920 6.967779 36 H 7.647704 6.341381 8.703460 7.575802 8.671484 37 H 6.463139 5.534431 7.556037 6.774783 7.691206 38 H 6.953302 5.251499 7.813086 6.339531 7.545551 39 H 8.744630 6.942995 9.630138 8.022092 9.308762 40 H 11.152241 10.223581 12.387285 11.555194 12.571284 41 H 11.163645 9.422909 12.095390 10.502764 11.794631 42 H 9.271268 8.578441 10.424444 9.811917 10.669320 43 H 2.918955 4.303488 4.249724 5.302158 5.278857 44 H 9.937153 8.431410 10.706453 9.320310 10.423652 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374542 3.334601 0.000000 34 H 9.924509 2.566976 1.782948 0.000000 35 H 8.216354 3.061723 4.256663 4.694777 0.000000 36 H 9.955442 2.505353 4.743358 4.526529 1.777876 37 H 9.003803 2.489528 4.906077 4.832811 1.774883 38 H 8.724922 4.038434 2.560080 3.504353 3.444073 39 H 10.465607 4.291175 4.512846 4.671384 3.443192 40 H 13.936266 4.519380 6.127594 4.697641 6.468638 41 H 12.945118 5.776040 6.578453 6.220292 5.492448 42 H 11.977028 4.679781 3.639203 2.536349 6.705823 43 H 6.621325 5.168724 4.626626 5.191915 5.927368 44 H 11.452012 6.865458 4.777051 5.185851 7.122940 45 H 4.587883 6.828338 5.988014 6.993149 6.630802 46 H 4.602632 5.585728 4.437719 5.914305 3.810952 47 H 2.673017 8.952836 7.771422 9.058217 8.129102 48 H 2.673021 8.063404 6.671916 8.275775 6.063570 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797241 0.000000 39 H 3.077623 4.621774 2.399857 0.000000 40 H 4.995300 6.212458 5.991675 4.955479 0.000000 41 H 4.453619 6.224432 4.735076 2.503623 4.296627 42 H 6.210643 6.993528 4.582499 5.349881 4.205964 43 H 6.844190 5.659186 6.596718 8.270921 9.355829 44 H 7.145240 8.296229 3.771426 4.611085 6.599771 45 H 7.949041 6.662837 7.476483 9.249027 11.191685 46 H 5.522648 4.943106 4.327234 5.919784 9.460117 47 H 9.684756 8.462134 8.848605 10.690273 13.295994 48 H 7.829880 7.198160 6.429657 8.000166 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132292 0.000000 43 H 10.429065 7.498154 0.000000 44 H 5.515671 4.167306 9.335130 0.000000 45 H 11.601646 9.297562 2.271413 10.387042 0.000000 46 H 8.400218 7.998526 4.771077 7.636454 4.294261 47 H 13.148880 11.253805 4.707468 11.655034 2.462723 48 H 10.447386 10.229919 6.321823 9.306489 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465259517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3327 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1446 733. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 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 0.000000696 -0.000003879 -0.000001794 2 9 0.000000382 -0.000002393 -0.000000543 3 9 0.000000014 0.000001248 -0.000000282 4 8 -0.000000318 0.000001720 0.000000604 5 7 -0.000000277 -0.000001218 0.000002203 6 7 -0.000000015 -0.000000567 -0.000001270 7 7 0.000000264 0.000000699 0.000003778 8 7 -0.000000033 -0.000001274 0.000005187 9 7 -0.000000538 0.000002695 0.000000236 10 6 -0.000000043 0.000000187 -0.000000150 11 6 0.000000136 -0.000000390 -0.000001756 12 6 -0.000000162 -0.000001390 0.000001095 13 6 -0.000000029 0.000000341 0.000000255 14 6 0.000000091 0.000000990 -0.000002828 15 6 0.000000394 -0.000000409 -0.000001699 16 6 0.000000140 -0.000000895 -0.000000438 17 6 -0.000000225 0.000001918 0.000000081 18 6 0.000000091 -0.000001424 -0.000001186 19 6 0.000000076 -0.000000607 -0.000000543 20 6 -0.000000168 0.000002214 0.000000080 21 6 -0.000000299 -0.000001727 0.000003768 22 6 0.000000215 -0.000002173 -0.000001457 23 6 -0.000000270 0.000000929 -0.000000159 24 6 0.000000337 -0.000000444 -0.000000852 25 6 -0.000000218 -0.000000743 0.000004472 26 6 0.000000291 -0.000001006 -0.000001343 27 6 -0.000000094 0.000001356 -0.000000655 28 6 -0.000000162 -0.000000356 -0.000000916 29 6 -0.000000117 0.000002053 -0.000000203 30 6 -0.000000282 0.000001258 -0.000000365 31 6 0.000000329 0.000002163 -0.000000378 32 1 0.000000155 -0.000001512 -0.000002004 33 1 0.000000019 -0.000001331 0.000001479 34 1 0.000000118 -0.000002613 0.000000925 35 1 -0.000000041 0.000002007 -0.000002330 36 1 0.000000012 0.000001475 -0.000002899 37 1 0.000000191 0.000000668 -0.000004037 38 1 -0.000000155 0.000001480 0.000001793 39 1 -0.000000303 0.000002879 0.000000455 40 1 0.000000216 -0.000001614 -0.000000712 41 1 -0.000000340 0.000003442 0.000000298 42 1 0.000000056 -0.000003147 0.000003000 43 1 0.000000408 -0.000003643 -0.000001676 44 1 -0.000000498 0.000001062 0.000005744 45 1 0.000000299 -0.000002297 -0.000001665 46 1 -0.000000227 0.000001862 -0.000000349 47 1 0.000000182 -0.000000896 -0.000001149 48 1 -0.000000300 0.000003303 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005744 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000131 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= 4.09D-11 DEPred=-3.19D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.96475733D-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: 0.33938 0.66062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 0.00000 -0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 -0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 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3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.225801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560145 2.611999 2 9 0 -3.552213 -0.911043 1.745657 3 9 0 -6.943072 -0.983038 -1.477815 4 8 0 -0.785010 0.298144 -1.230225 5 7 0 -2.192989 2.003641 0.779030 6 7 0 1.566533 -1.041453 0.239805 7 7 0 -1.985880 2.739949 -0.332021 8 7 0 -3.815950 3.469107 0.763793 9 7 0 8.688780 0.796569 -1.724864 10 6 0 -1.505402 -0.183540 -0.122289 11 6 0 -0.868995 -1.543427 0.285280 12 6 0 -1.379016 0.831671 1.039062 13 6 0 -2.976901 -0.398782 -0.489388 14 6 0 -0.780941 -2.493027 -0.912068 15 6 0 0.495679 -1.356663 0.897385 16 6 0 -3.934028 -0.757216 0.457705 17 6 0 -3.423579 -0.245644 -1.802506 18 6 0 2.664846 -0.936502 1.069393 19 6 0 -5.270648 -0.959327 0.161956 20 6 0 -4.756598 -0.439904 -2.153065 21 6 0 -3.293482 2.441126 1.410278 22 6 0 2.410086 -1.179613 2.391553 23 6 0 -5.655595 -0.793375 -1.159927 24 6 0 3.969123 -0.574431 0.483274 25 6 0 -2.982717 3.607692 -0.296073 26 6 0 5.153925 -0.668014 1.225172 27 6 0 4.027203 -0.127112 -0.842719 28 6 0 6.370072 -0.314275 0.662841 29 6 0 5.239220 0.227607 -1.415852 30 6 0 6.414218 0.135995 -0.662044 31 6 0 7.674199 0.501944 -1.251094 32 1 0 -1.523721 -1.975478 1.049581 33 1 0 -0.333123 1.138590 1.117548 34 1 0 -1.706393 0.406847 1.987943 35 1 0 -0.117200 -2.072654 -1.668212 36 1 0 -1.769027 -2.648653 -1.351138 37 1 0 -0.384579 -3.459310 -0.593084 38 1 0 -1.019292 1.235619 -1.346950 39 1 0 -2.698134 0.024361 -2.560901 40 1 0 -5.980149 -1.232968 0.932561 41 1 0 -5.100869 -0.322005 -3.173291 42 1 0 -3.660545 1.989026 2.321218 43 1 0 3.088546 -1.148530 3.231062 44 1 0 -3.105062 4.364417 -1.057449 45 1 0 5.132275 -1.031701 2.246794 46 1 0 3.108912 -0.060008 -1.414147 47 1 0 7.285544 -0.389770 1.238648 48 1 0 5.282097 0.576119 -2.441635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536147 4.239743 6.294796 0.000000 5 N 4.972934 3.358160 6.047883 2.988015 0.000000 6 N 2.561387 5.337242 8.681417 3.079814 4.867994 7 N 5.886514 4.483290 6.304540 2.865532 1.348880 8 N 7.040625 4.496591 5.884326 4.818477 2.186739 9 N 9.346854 12.837537 15.734765 9.499778 11.231180 10 C 3.803256 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119659 6.349562 2.386460 3.818173 12 C 3.568446 2.873867 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954432 4.152845 6.369615 2.809248 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305181 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216642 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253783 9.939946 4.325979 5.685711 19 C 6.529117 2.337405 2.342309 4.862135 4.316475 20 C 7.368811 4.107621 2.351941 4.143653 4.597846 21 C 5.815134 3.378825 5.778018 4.225762 1.341996 22 C 1.715946 6.003192 10.123843 5.050710 5.824228 23 C 7.474330 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633964 11.094540 5.128279 6.686220 25 C 7.007670 4.991188 6.177033 4.081135 2.086264 26 C 4.701166 8.725067 12.399303 6.498722 7.830321 27 C 4.971842 8.047471 11.021928 4.846483 6.772073 28 C 6.076209 9.999018 13.500721 7.426571 8.871992 29 C 6.289650 9.411745 12.242456 6.027501 7.950442 30 C 6.757454 10.306457 13.428883 7.223434 8.924618 31 C 8.191467 11.705100 14.694257 8.461689 10.185180 32 H 2.791067 2.394227 6.061520 3.303417 4.044070 33 H 3.269994 3.867564 7.411386 2.534283 2.078944 34 H 3.209284 2.280918 6.431645 3.349234 2.061067 35 H 4.397434 4.980277 6.914914 2.501696 5.187878 36 H 4.821215 3.973561 5.437009 3.109103 5.134317 37 H 3.894861 4.690125 7.066010 3.832069 5.915816 38 H 5.159952 4.537407 6.326984 0.973331 2.547001 39 H 6.416322 4.488973 4.495267 2.346423 3.915082 40 H 6.945646 2.580627 2.607603 5.831931 4.984154 41 H 8.321792 5.190506 2.589462 4.773545 5.430031 42 H 5.669822 2.958615 5.834449 4.872426 2.128915 43 H 2.452484 6.809002 11.083062 6.082793 6.621423 44 H 7.964796 5.990644 6.595628 4.684770 3.126946 45 H 4.427669 8.699772 12.636815 6.990881 8.063940 46 H 4.900804 7.421536 10.094474 3.914681 6.097444 47 H 6.778661 10.862125 14.497746 8.467727 9.786841 48 H 7.115447 9.888887 12.361823 6.193106 8.263619 6 7 8 9 10 6 N 0.000000 7 N 5.219733 0.000000 8 N 7.042076 2.254249 0.000000 9 N 7.613453 10.939154 13.027055 0.000000 10 C 3.209970 2.970124 4.411984 10.365819 0.000000 11 C 2.487135 4.469430 5.834297 10.043273 1.555770 12 C 3.581014 2.426866 3.601457 10.440356 1.547696 13 C 4.646239 3.295226 4.151509 11.791665 1.531796 14 C 2.990737 5.401146 6.896872 10.057718 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512208 4.080333 4.239038 12.903997 2.561977 17 C 5.450280 3.625337 4.532021 12.157363 2.550762 18 C 1.380407 6.091757 7.842417 6.862885 4.402048 19 C 6.838117 4.971757 4.699935 14.195383 3.854831 20 C 6.787464 4.593968 4.967217 13.508901 3.841881 21 C 6.092463 2.198801 1.321991 12.494330 3.526310 22 C 2.315317 6.488862 7.938748 7.763517 4.758424 23 C 7.360701 5.161067 5.025310 14.443275 4.321192 24 C 2.459639 6.863809 8.777029 5.388013 5.521768 25 C 6.526667 1.322102 1.355286 12.089983 4.072604 26 C 3.738956 8.063242 9.888746 4.831451 6.811534 27 C 2.839503 6.681169 8.776601 4.833391 5.579599 28 C 4.876653 8.952093 10.866426 3.508777 7.915593 29 C 4.223783 7.725841 9.861758 3.509797 6.879844 30 C 5.069494 8.800632 10.853524 2.596070 7.944420 31 C 6.473673 9.958438 12.036916 1.157859 9.274112 32 H 3.328334 4.935348 5.914346 10.939697 2.141181 33 H 3.021873 2.719780 4.205536 9.465254 2.158579 34 H 3.983165 3.302077 3.914870 11.045200 2.200462 35 H 2.745698 5.332777 7.092709 9.261800 2.808155 36 H 4.029907 5.488412 6.788949 11.017030 2.767012 37 H 3.216609 6.408052 7.849738 10.085598 3.494075 38 H 3.793328 2.056059 4.155117 9.725341 1.936520 39 H 5.212225 3.584638 4.916237 11.443648 2.722620 40 H 7.580831 5.773857 5.178972 15.045212 4.715652 41 H 7.524698 5.210713 5.614640 13.910556 4.717539 42 H 6.390494 3.226154 2.154151 13.049849 3.916045 43 H 3.357917 7.318854 8.664990 7.727046 5.768927 44 H 7.261548 2.101835 2.150317 12.339760 4.910941 45 H 4.091775 8.458355 10.125577 5.636077 7.098640 46 H 2.465304 5.913346 8.071666 5.653778 4.793333 47 H 5.842044 9.910673 11.762636 3.486958 8.898057 48 H 4.859225 7.871220 10.070680 3.488245 7.212945 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885023 3.859986 2.489016 0.000000 16 C 3.168957 3.064413 1.393396 3.851140 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413635 5.877776 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719824 4.818157 2.436562 4.643408 6.142647 21 C 4.797960 2.528503 3.431331 6.004334 5.389249 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168415 6.510607 24 C 4.938172 5.557752 7.015993 5.309528 3.584436 25 C 5.598198 3.472857 4.011139 6.515063 6.178058 26 C 6.158353 6.705446 8.313996 6.566665 4.720268 27 C 5.220258 5.804100 7.018270 5.359162 4.124490 28 C 7.352378 7.842392 9.418104 7.639652 5.970769 29 C 6.583365 7.084669 8.291883 6.625555 5.510186 30 C 7.534127 8.007011 9.407917 7.664501 6.299917 31 C 8.917968 9.344209 10.716223 8.976312 7.720203 32 H 1.095213 2.810895 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690522 3.761481 3.748614 39 H 3.728867 3.918106 2.132587 3.568126 4.905855 40 H 5.161323 5.044254 3.425975 5.658814 6.477105 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941257 2.861602 3.750800 6.231778 5.522240 43 H 4.949314 5.355853 7.154964 5.826330 3.494613 44 H 6.457982 4.455882 4.798664 7.242045 7.036865 45 H 6.334402 6.879512 8.581726 6.861487 4.839889 46 H 4.572999 5.191803 6.164986 4.615476 3.722026 47 H 8.290739 8.752506 10.406919 8.609149 6.866849 48 H 7.054393 7.520038 8.542408 6.965605 6.147722 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398101 4.190183 6.857569 4.126812 4.810245 22 C 6.645748 7.245279 1.368252 8.000831 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744994 1.475048 9.253365 9.116281 25 C 4.530519 4.160757 7.376257 5.128556 4.793548 26 C 9.120738 9.105976 2.508359 10.482701 10.472964 27 C 8.091313 7.513281 2.483405 9.388930 8.886507 28 C 10.315656 10.099418 3.779041 11.669334 11.478149 29 C 9.414275 8.684328 3.762843 10.693718 10.045169 30 C 10.446907 9.911032 4.266839 11.764982 11.284588 31 C 11.800696 11.136589 5.705033 13.103476 12.499013 32 H 2.764789 3.838774 4.315548 3.982450 4.802751 33 H 4.122620 4.471435 3.646389 5.449181 5.723258 34 H 2.942623 4.212122 4.664338 4.231380 5.212359 35 H 4.562683 3.779966 4.065108 5.580953 4.942162 36 H 3.396569 2.952242 5.333822 4.171886 3.800953 37 H 4.583018 4.585397 4.292713 5.540187 5.537590 38 H 3.965332 2.860466 4.912199 5.016833 4.174284 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330063 4.696275 7.080703 3.993449 5.207710 43 H 7.560502 8.280083 2.212982 8.906814 9.541344 44 H 5.404998 4.680729 8.118807 5.875284 5.197061 45 H 9.245217 9.498282 2.735607 10.610024 10.839686 46 H 7.320719 6.546657 2.670843 8.573791 7.909270 47 H 11.252720 11.133495 4.656008 12.615135 12.510772 48 H 9.752995 8.767700 4.633069 10.977099 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826663 0.000000 23 C 4.758942 8.821417 0.000000 24 C 7.918229 2.537394 9.766435 0.000000 25 C 2.090236 7.695709 5.221103 8.150191 0.000000 26 C 9.003316 3.025034 11.070237 1.401045 9.316694 27 C 8.078631 3.766078 9.710876 1.400617 7.961568 28 C 10.076467 4.406671 12.172457 2.421670 10.187051 29 C 9.257088 4.947787 10.945542 2.421382 8.959862 30 C 10.190564 5.204647 12.115775 2.791944 10.024420 31 C 11.451347 6.618716 13.392893 4.230155 11.141256 32 H 4.771640 4.231917 4.832358 5.696926 5.925474 33 H 3.247463 3.810820 6.103121 4.673977 3.887819 34 H 2.644020 4.430028 5.190936 5.953017 4.134143 35 H 6.319816 4.864811 5.706902 4.855059 6.508478 36 H 5.987925 5.799207 4.310921 6.371328 6.459726 37 H 6.876796 4.681370 5.933981 5.332522 7.535320 38 H 3.771935 5.618753 5.064296 5.613402 3.253630 39 H 4.686732 7.215973 3.373129 7.353765 4.248611 40 H 4.576610 8.516311 2.162656 9.981159 5.824614 41 H 5.648951 9.387088 2.140922 9.782584 5.311071 42 H 1.081176 6.848195 4.882658 8.255978 3.151150 43 H 7.545274 1.079838 9.791166 2.941996 8.480717 44 H 3.134362 8.546855 5.754871 8.764139 1.080414 45 H 9.151703 2.730046 11.315507 2.161486 9.687272 46 H 7.431265 4.028055 8.798809 2.145880 7.197920 47 H 10.952590 5.071798 13.167732 3.406368 11.125298 48 H 9.584155 5.889885 11.097360 3.406282 9.060961 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806706 6.148985 8.075960 7.527902 8.390402 33 H 5.777811 4.945412 6.873893 6.188620 7.049735 34 H 6.985779 6.416532 8.216155 7.736891 8.546351 35 H 6.174904 4.652166 7.114100 5.834905 6.967778 36 H 7.647716 6.341368 8.703469 7.575789 8.671482 37 H 6.463158 5.534409 7.556051 6.774763 7.691204 38 H 6.953290 5.251514 7.813075 6.339543 7.545551 39 H 8.744630 6.943000 9.630138 8.022096 9.308763 40 H 11.152237 10.223582 12.387280 11.555196 12.571283 41 H 11.163647 9.422911 12.095391 10.502767 11.794633 42 H 9.271249 8.578462 10.424428 9.811936 10.669322 43 H 2.918951 4.303494 4.249724 5.302165 5.278861 44 H 9.937131 8.431438 10.706433 9.320337 10.423655 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374545 3.334601 0.000000 34 H 9.924510 2.566975 1.782948 0.000000 35 H 8.216352 3.061723 4.256662 4.694777 0.000000 36 H 9.955440 2.505353 4.743358 4.526529 1.777876 37 H 9.003800 2.489528 4.906078 4.832811 1.774883 38 H 8.724922 4.038434 2.560077 3.504352 3.444075 39 H 10.465609 4.291175 4.512845 4.671384 3.443194 40 H 13.936265 4.519377 6.127594 4.697639 6.468637 41 H 12.945119 5.776038 6.578453 6.220292 5.492449 42 H 11.977030 4.679782 3.639203 2.536350 6.705825 43 H 6.621329 5.168724 4.626627 5.191915 5.927368 44 H 11.452015 6.865455 4.777050 5.185850 7.122936 45 H 4.587882 6.828347 5.987983 6.993126 6.630826 46 H 4.602632 5.585720 4.437761 5.914332 3.810917 47 H 2.673017 8.952841 7.771399 9.058199 8.129118 48 H 2.673021 8.063398 6.671945 8.275796 6.063546 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077624 4.621775 2.399861 0.000000 40 H 4.995298 6.212455 5.991677 4.955479 0.000000 41 H 4.453618 6.224431 4.735080 2.503623 4.296627 42 H 6.210645 6.993530 4.582499 5.349882 4.205969 43 H 6.844190 5.659186 6.596718 8.270923 9.355825 44 H 7.145236 8.296225 3.771421 4.611079 6.599771 45 H 7.949064 6.662873 7.476465 9.249027 11.191680 46 H 5.522620 4.943063 4.327266 5.919792 9.460121 47 H 9.684772 8.462158 8.848589 10.690272 13.295988 48 H 7.829858 7.198128 6.429679 8.000171 11.895216 41 42 43 44 45 41 H 0.000000 42 H 6.132294 0.000000 43 H 10.429065 7.498153 0.000000 44 H 5.515667 4.167306 9.335131 0.000000 45 H 11.601648 9.297528 2.271401 10.387003 0.000000 46 H 8.400222 7.998565 4.771086 7.636507 4.294261 47 H 13.148880 11.253777 4.707465 11.655001 2.462722 48 H 10.447388 10.229951 6.321832 9.306535 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4463816275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2456 959. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000358 -0.000003183 -0.000001890 2 9 0.000000254 -0.000002408 -0.000000573 3 9 -0.000000148 0.000001228 -0.000000314 4 8 -0.000000191 0.000001412 0.000000552 5 7 -0.000000121 -0.000001224 0.000002944 6 7 0.000000131 -0.000000281 -0.000001284 7 7 -0.000000130 0.000000255 0.000003710 8 7 -0.000000065 -0.000001203 0.000004780 9 7 -0.000000219 0.000002749 0.000000086 10 6 -0.000000009 -0.000000067 0.000000166 11 6 0.000000173 -0.000000426 -0.000001595 12 6 0.000000016 -0.000001385 0.000001239 13 6 -0.000000068 0.000000356 -0.000000087 14 6 0.000000073 0.000001052 -0.000002801 15 6 0.000000124 -0.000001030 -0.000001596 16 6 0.000000167 -0.000000859 -0.000000383 17 6 -0.000000200 0.000001902 0.000000223 18 6 0.000000306 -0.000001136 -0.000001367 19 6 0.000000027 -0.000000630 -0.000000482 20 6 -0.000000207 0.000002232 0.000000119 21 6 0.000000013 -0.000002027 0.000003339 22 6 0.000000359 -0.000002650 -0.000001602 23 6 0.000000016 0.000000966 -0.000000183 24 6 0.000000031 -0.000000276 -0.000001093 25 6 -0.000000552 0.000000151 0.000004745 26 6 0.000000098 -0.000001152 -0.000001290 27 6 -0.000000099 0.000001314 -0.000000371 28 6 0.000000148 -0.000000365 -0.000000937 29 6 -0.000000299 0.000002113 -0.000000207 30 6 -0.000000093 0.000001271 -0.000000429 31 6 -0.000000173 0.000002084 -0.000000136 32 1 0.000000294 -0.000001421 -0.000002150 33 1 0.000000005 -0.000001386 0.000001536 34 1 0.000000196 -0.000002550 0.000000779 35 1 -0.000000028 0.000001984 -0.000002398 36 1 0.000000056 0.000001487 -0.000002894 37 1 0.000000196 0.000000666 -0.000004048 38 1 -0.000000223 0.000001565 0.000001720 39 1 -0.000000302 0.000002867 0.000000457 40 1 0.000000203 -0.000001615 -0.000000689 41 1 -0.000000336 0.000003435 0.000000300 42 1 0.000000111 -0.000003102 0.000002919 43 1 0.000000465 -0.000003678 -0.000001614 44 1 -0.000000448 0.000001016 0.000005772 45 1 0.000000341 -0.000002392 -0.000001716 46 1 -0.000000127 0.000001955 -0.000000301 47 1 0.000000188 -0.000000988 -0.000001176 48 1 -0.000000313 0.000003374 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000001583 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 0.000000040 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= -3.32D-11 DEPred=-6.23D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.67049261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67801 0.32199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 -0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 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D115 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D119 3.13361 -0.00000 -0.00000 0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.149716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560145 2.612000 2 9 0 -3.552213 -0.911043 1.745658 3 9 0 -6.943072 -0.983042 -1.477814 4 8 0 -0.785010 0.298143 -1.230225 5 7 0 -2.192989 2.003642 0.779027 6 7 0 1.566533 -1.041454 0.239805 7 7 0 -1.985879 2.739949 -0.332025 8 7 0 -3.815949 3.469110 0.763788 9 7 0 8.688780 0.796570 -1.724864 10 6 0 -1.505402 -0.183540 -0.122289 11 6 0 -0.868995 -1.543427 0.285281 12 6 0 -1.379017 0.831672 1.039061 13 6 0 -2.976901 -0.398782 -0.489388 14 6 0 -0.780941 -2.493028 -0.912065 15 6 0 0.495679 -1.356662 0.897387 16 6 0 -3.934028 -0.757217 0.457705 17 6 0 -3.423579 -0.245645 -1.802505 18 6 0 2.664847 -0.936502 1.069393 19 6 0 -5.270648 -0.959329 0.161957 20 6 0 -4.756598 -0.439907 -2.153064 21 6 0 -3.293482 2.441129 1.410274 22 6 0 2.410086 -1.179609 2.391554 23 6 0 -5.655596 -0.793377 -1.159926 24 6 0 3.969123 -0.574431 0.483275 25 6 0 -2.982716 3.607691 -0.296079 26 6 0 5.153927 -0.668027 1.225168 27 6 0 4.027202 -0.127100 -0.842715 28 6 0 6.370074 -0.314287 0.662838 29 6 0 5.239218 0.227619 -1.415847 30 6 0 6.414218 0.135996 -0.662044 31 6 0 7.674199 0.501945 -1.251094 32 1 0 -1.523721 -1.975477 1.049583 33 1 0 -0.333125 1.138592 1.117548 34 1 0 -1.706395 0.406849 1.987942 35 1 0 -0.117200 -2.072655 -1.668210 36 1 0 -1.769027 -2.648654 -1.351136 37 1 0 -0.384580 -3.459310 -0.593081 38 1 0 -1.019292 1.235619 -1.346950 39 1 0 -2.698135 0.024359 -2.560901 40 1 0 -5.980149 -1.232970 0.932562 41 1 0 -5.100870 -0.322008 -3.173291 42 1 0 -3.660545 1.989031 2.321215 43 1 0 3.088546 -1.148522 3.231063 44 1 0 -3.105060 4.364415 -1.057456 45 1 0 5.132278 -1.031725 2.246786 46 1 0 3.108909 -0.059987 -1.414140 47 1 0 7.285547 -0.389792 1.238641 48 1 0 5.282094 0.576142 -2.441627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437726 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536148 4.239743 6.294796 0.000000 5 N 4.972937 3.358162 6.047884 2.988014 0.000000 6 N 2.561387 5.337242 8.681417 3.079816 4.867996 7 N 5.886516 4.483292 6.304543 2.865530 1.348880 8 N 7.040628 4.496595 5.884330 4.818476 2.186739 9 N 9.346854 12.837537 15.734765 9.499779 11.231179 10 C 3.803257 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818173 12 C 3.568448 2.873867 6.370757 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416388 2.827550 14 C 3.954432 4.152844 6.369614 2.809249 5.007366 15 C 1.745486 4.159756 7.817684 2.984171 4.305182 16 C 5.219138 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638400 18 C 2.535675 6.253783 9.939946 4.325980 5.685713 19 C 6.529118 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143653 4.597845 21 C 5.815138 3.378828 5.778019 4.225761 1.341996 22 C 1.715946 6.003192 10.123843 5.050710 5.824228 23 C 7.474330 3.588939 1.339634 4.991890 4.855152 24 C 3.982023 7.633964 11.094540 5.128279 6.686221 25 C 7.007672 4.991190 6.177033 4.081133 2.086264 26 C 4.701166 8.725069 12.399303 6.498724 7.830328 27 C 4.971842 8.047469 11.021927 4.846481 6.772066 28 C 6.076209 9.999019 13.500721 7.426573 8.871998 29 C 6.289650 9.411743 12.242456 6.027500 7.950436 30 C 6.757453 10.306457 13.428883 7.223434 8.924618 31 C 8.191467 11.705100 14.694257 8.461689 10.185180 32 H 2.791067 2.394226 6.061520 3.303417 4.044071 33 H 3.269996 3.867564 7.411385 2.534283 2.078943 34 H 3.209287 2.280918 6.431644 3.349234 2.061067 35 H 4.397433 4.980276 6.914913 2.501696 5.187877 36 H 4.821214 3.973560 5.437008 3.109103 5.134316 37 H 3.894860 4.690124 7.066008 3.832069 5.915816 38 H 5.159953 4.537408 6.326986 0.973331 2.546999 39 H 6.416323 4.488973 4.495267 2.346423 3.915080 40 H 6.945646 2.580627 2.607603 5.831931 4.984155 41 H 8.321793 5.190506 2.589462 4.773546 5.430031 42 H 5.669826 2.958620 5.834451 4.872426 2.128915 43 H 2.452485 6.809001 11.083061 6.082792 6.621422 44 H 7.964798 5.990647 6.595629 4.684767 3.126946 45 H 4.427669 8.699774 12.636815 6.990884 8.063952 46 H 4.900804 7.421533 10.094473 3.914676 6.097431 47 H 6.778661 10.862127 14.497747 8.467730 9.786850 48 H 7.115446 9.888884 12.361822 6.193103 8.263609 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042078 2.254249 0.000000 9 N 7.613453 10.939152 13.027052 0.000000 10 C 3.209971 2.970123 4.411985 10.365819 0.000000 11 C 2.487135 4.469430 5.834298 10.043273 1.555770 12 C 3.581016 2.426866 3.601457 10.440357 1.547696 13 C 4.646239 3.295227 4.151511 11.791666 1.531796 14 C 2.990736 5.401145 6.896872 10.057719 2.546041 15 C 1.295568 4.944876 6.472717 8.867892 2.533827 16 C 5.512209 4.080334 4.239041 12.903998 2.561977 17 C 5.450281 3.625337 4.532022 12.157364 2.550762 18 C 1.380407 6.091757 7.842418 6.862885 4.402048 19 C 6.838118 4.971759 4.699939 14.195383 3.854831 20 C 6.787464 4.593969 4.967219 13.508902 3.841881 21 C 6.092465 2.198801 1.321991 12.494330 3.526311 22 C 2.315317 6.488861 7.938747 7.763516 4.758424 23 C 7.360702 5.161069 5.025313 14.443275 4.321192 24 C 2.459639 6.863809 8.777030 5.388013 5.521768 25 C 6.526668 1.322102 1.355286 12.089981 4.072603 26 C 3.738955 8.063248 9.888753 4.831451 6.811536 27 C 2.839504 6.681161 8.776593 4.833391 5.579597 28 C 4.876652 8.952098 10.866432 3.508777 7.915595 29 C 4.223784 7.725833 9.861750 3.509797 6.879843 30 C 5.069494 8.800631 10.853523 2.596070 7.944420 31 C 6.473673 9.958436 12.036914 1.157859 9.274112 32 H 3.328334 4.935349 5.914348 10.939697 2.141181 33 H 3.021876 2.719780 4.205535 9.465255 2.158579 34 H 3.983168 3.302077 3.914870 11.045201 2.200462 35 H 2.745697 5.332777 7.092709 9.261801 2.808155 36 H 4.029906 5.488411 6.788949 11.017031 2.767011 37 H 3.216608 6.408051 7.849739 10.085599 3.494075 38 H 3.793329 2.056057 4.155116 9.725340 1.936520 39 H 5.212226 3.584638 4.916236 11.443648 2.722620 40 H 7.580831 5.773859 5.178977 15.045212 4.715652 41 H 7.524698 5.210714 5.614641 13.910557 4.717539 42 H 6.390497 3.226154 2.154151 13.049849 3.916046 43 H 3.357917 7.318851 8.664988 7.727044 5.768926 44 H 7.261549 2.101835 2.150317 12.339757 4.910940 45 H 4.091773 8.458365 10.125590 5.636078 7.098643 46 H 2.465306 5.913330 8.071651 5.653778 4.793329 47 H 5.842043 9.910682 11.762645 3.486958 8.898059 48 H 4.859227 7.871207 10.070666 3.488245 7.212942 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168956 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413637 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864487 5.826600 20 C 4.719824 4.818156 2.436562 4.643408 6.142647 21 C 4.797961 2.528503 3.431332 6.004334 5.389250 22 C 3.914220 4.497976 6.158664 4.777198 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510607 24 C 4.938172 5.557754 7.015994 5.309528 3.584436 25 C 5.598197 3.472857 4.011138 6.515061 6.178058 26 C 6.158352 6.705452 8.313997 6.566662 4.720268 27 C 5.220259 5.804096 7.018269 5.359166 4.124491 28 C 7.352378 7.842397 9.418105 7.639649 5.970768 29 C 6.583366 7.084666 8.291882 6.625558 5.510186 30 C 7.534127 8.007012 9.407917 7.664501 6.299916 31 C 8.917968 9.344210 10.716223 8.976313 7.720203 32 H 1.095213 2.810896 2.639343 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184320 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024635 35 H 2.159029 4.166127 3.517010 1.090422 2.733232 36 H 2.170126 4.240026 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226432 2.446554 2.690523 3.761481 3.748614 39 H 3.728868 3.918106 2.132587 3.568127 4.905856 40 H 5.161322 5.044254 3.425975 5.658813 6.477105 41 H 5.600209 5.738211 3.423518 5.337439 6.997306 42 H 4.941259 2.861603 3.750801 6.231780 5.522242 43 H 4.949314 5.355853 7.154964 5.826331 3.494613 44 H 6.457981 4.455882 4.798664 7.242043 7.036864 45 H 6.334400 6.879522 8.581728 6.861480 4.839888 46 H 4.573002 5.191795 6.164984 4.615484 3.722027 47 H 8.290738 8.752513 10.406921 8.609144 6.866848 48 H 7.054395 7.520032 8.542406 6.965611 6.147723 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767127 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398103 4.190183 6.857571 4.126815 4.810245 22 C 6.645748 7.245279 1.368252 8.000831 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744994 1.475048 9.253365 9.116281 25 C 4.530520 4.160755 7.376257 5.128558 4.793547 26 C 9.120739 9.105977 2.508359 10.482702 10.472965 27 C 8.091312 7.513281 2.483405 9.388929 8.886507 28 C 10.315658 10.099420 3.779041 11.669335 11.478150 29 C 9.414274 8.684327 3.762843 10.693718 10.045169 30 C 10.446907 9.911032 4.266838 11.764982 11.284588 31 C 11.800696 11.136590 5.705033 13.103477 12.499014 32 H 2.764789 3.838774 4.315548 3.982449 4.802752 33 H 4.122619 4.471435 3.646391 5.449180 5.723258 34 H 2.942622 4.212121 4.664341 4.231379 5.212357 35 H 4.562682 3.779966 4.065108 5.580953 4.942162 36 H 3.396568 2.952241 5.333822 4.171885 3.800952 37 H 4.583017 4.585397 4.292713 5.540185 5.537589 38 H 3.965333 2.860467 4.912199 5.016834 4.174286 39 H 3.354143 1.083668 6.547049 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330066 4.696275 7.080705 3.993452 5.207710 43 H 7.560501 8.280082 2.212982 8.906814 9.541344 44 H 5.404999 4.680727 8.118807 5.875286 5.197060 45 H 9.245219 9.498283 2.735606 10.610025 10.839687 46 H 7.320717 6.546655 2.670843 8.573790 7.909270 47 H 11.252722 11.133497 4.656008 12.615137 12.510773 48 H 9.752993 8.767699 4.633069 10.977098 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758943 8.821417 0.000000 24 C 7.918230 2.537394 9.766435 0.000000 25 C 2.090236 7.695708 5.221103 8.150191 0.000000 26 C 9.003323 3.025035 11.070238 1.401045 9.316701 27 C 8.078624 3.766077 9.710876 1.400617 7.961559 28 C 10.076473 4.406671 12.172458 2.421670 10.187057 29 C 9.257081 4.947786 10.945542 2.421382 8.959853 30 C 10.190563 5.204647 12.115776 2.791944 10.024419 31 C 11.451347 6.618715 13.392893 4.230155 11.141255 32 H 4.771642 4.231917 4.832358 5.696926 5.925474 33 H 3.247462 3.810820 6.103121 4.673979 3.887818 34 H 2.644020 4.430030 5.190935 5.953019 4.134143 35 H 6.319817 4.864812 5.706902 4.855059 6.508476 36 H 5.987925 5.799207 4.310920 6.371328 6.459724 37 H 6.876797 4.681372 5.933980 5.332522 7.535319 38 H 3.771934 5.618751 5.064298 5.613402 3.253627 39 H 4.686731 7.215973 3.373129 7.353766 4.248608 40 H 4.576613 8.516310 2.162656 9.981159 5.824616 41 H 5.648951 9.387088 2.140922 9.782584 5.311069 42 H 1.081176 6.848196 4.882660 8.255980 3.151150 43 H 7.545273 1.079838 9.791165 2.941995 8.480714 44 H 3.134362 8.546853 5.754872 8.764138 1.080414 45 H 9.151716 2.730047 11.315508 2.161486 9.687285 46 H 7.431252 4.028053 8.798808 2.145880 7.197904 47 H 10.952600 5.071799 13.167733 3.406368 11.125308 48 H 9.584144 5.889883 11.097359 3.406282 9.060946 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806705 6.148986 8.075959 7.527903 8.390402 33 H 5.777818 4.945407 6.873899 6.188616 7.049736 34 H 6.985785 6.416530 8.216161 7.736888 8.546353 35 H 6.174900 4.652171 7.114096 5.834909 6.967778 36 H 7.647713 6.341371 8.703466 7.575792 8.671483 37 H 6.463153 5.534416 7.556047 6.774769 7.691204 38 H 6.953293 5.251510 7.813078 6.339539 7.545551 39 H 8.744632 6.943000 9.630139 8.022096 9.308764 40 H 11.152238 10.223581 12.387281 11.555195 12.571283 41 H 11.163647 9.422912 12.095391 10.502767 11.794633 42 H 9.271256 8.578457 10.424434 9.811931 10.669322 43 H 2.918953 4.303492 4.249724 5.302162 5.278859 44 H 9.937138 8.431428 10.706439 9.320327 10.423653 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374546 3.334601 0.000000 34 H 9.924512 2.566976 1.782948 0.000000 35 H 8.216353 3.061722 4.256663 4.694777 0.000000 36 H 9.955440 2.505353 4.743358 4.526529 1.777876 37 H 9.003801 2.489528 4.906078 4.832812 1.774882 38 H 8.724921 4.038435 2.560076 3.504351 3.444075 39 H 10.465610 4.291175 4.512845 4.671383 3.443194 40 H 13.936265 4.519376 6.127594 4.697638 6.468636 41 H 12.945120 5.776038 6.578453 6.220291 5.492449 42 H 11.977030 4.679785 3.639202 2.536350 6.705826 43 H 6.621328 5.168724 4.626625 5.191915 5.927369 44 H 11.452013 6.865455 4.777050 5.185850 7.122934 45 H 4.587883 6.828344 5.987995 6.993136 6.630819 46 H 4.602633 5.585722 4.437750 5.914326 3.810927 47 H 2.673018 8.952840 7.771408 9.058207 8.129113 48 H 2.673021 8.063399 6.671938 8.275791 6.063552 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797243 0.000000 39 H 3.077624 4.621775 2.399863 0.000000 40 H 4.995297 6.212453 5.991678 4.955479 0.000000 41 H 4.453617 6.224431 4.735082 2.503623 4.296627 42 H 6.210646 6.993532 4.582498 5.349881 4.205972 43 H 6.844191 5.659189 6.596716 8.270923 9.355825 44 H 7.145234 8.296224 3.771419 4.611076 6.599774 45 H 7.949057 6.662862 7.476470 9.249029 11.191681 46 H 5.522628 4.943075 4.327257 5.919791 9.460119 47 H 9.684767 8.462151 8.848593 10.690273 13.295989 48 H 7.829864 7.198137 6.429672 8.000171 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132294 0.000000 43 H 10.429065 7.498152 0.000000 44 H 5.515666 4.167306 9.335128 0.000000 45 H 11.601649 9.297540 2.271406 10.387015 0.000000 46 H 8.400222 7.998554 4.771082 7.636489 4.294261 47 H 13.148881 11.253787 4.707466 11.655011 2.462723 48 H 10.447389 10.229942 6.321829 9.306519 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462581624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1472 494. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000304 -0.000002770 -0.000001839 2 9 0.000000234 -0.000002402 -0.000000595 3 9 -0.000000135 0.000001240 -0.000000306 4 8 -0.000000150 0.000001317 0.000000539 5 7 0.000000040 -0.000001105 0.000002999 6 7 0.000000060 -0.000000007 -0.000001340 7 7 -0.000000553 -0.000000025 0.000003501 8 7 -0.000000385 -0.000001439 0.000004487 9 7 -0.000000216 0.000002741 0.000000090 10 6 0.000000007 -0.000000023 0.000000137 11 6 0.000000161 -0.000000447 -0.000001655 12 6 0.000000088 -0.000001410 0.000001318 13 6 -0.000000035 0.000000329 -0.000000106 14 6 0.000000071 0.000001044 -0.000002824 15 6 0.000000233 -0.000001383 -0.000001601 16 6 0.000000121 -0.000000881 -0.000000326 17 6 -0.000000175 0.000001901 0.000000224 18 6 0.000000160 -0.000001009 -0.000001316 19 6 0.000000058 -0.000000627 -0.000000464 20 6 -0.000000229 0.000002234 0.000000114 21 6 0.000000093 -0.000001977 0.000003432 22 6 0.000000399 -0.000003018 -0.000001591 23 6 -0.000000006 0.000000952 -0.000000194 24 6 0.000000055 -0.000000250 -0.000001048 25 6 -0.000000091 0.000000576 0.000005080 26 6 0.000000232 -0.000001119 -0.000001244 27 6 -0.000000081 0.000001315 -0.000000508 28 6 0.000000133 -0.000000263 -0.000001093 29 6 -0.000000071 0.000002067 -0.000000162 30 6 -0.000000021 0.000001280 -0.000000447 31 6 -0.000000406 0.000002029 -0.000000036 32 1 0.000000279 -0.000001394 -0.000002129 33 1 0.000000046 -0.000001415 0.000001552 34 1 0.000000200 -0.000002563 0.000000791 35 1 -0.000000029 0.000001990 -0.000002400 36 1 0.000000053 0.000001483 -0.000002896 37 1 0.000000197 0.000000672 -0.000004040 38 1 -0.000000261 0.000001547 0.000001734 39 1 -0.000000290 0.000002883 0.000000449 40 1 0.000000198 -0.000001613 -0.000000699 41 1 -0.000000333 0.000003439 0.000000300 42 1 0.000000108 -0.000003118 0.000002929 43 1 0.000000464 -0.000003728 -0.000001625 44 1 -0.000000473 0.000001016 0.000005751 45 1 0.000000313 -0.000002350 -0.000001700 46 1 -0.000000163 0.000001913 -0.000000314 47 1 0.000000135 -0.000000949 -0.000001165 48 1 -0.000000339 0.000003317 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005751 RMS 0.000001583 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 0.000000053 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.96D-11 DEPred=-7.15D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.42976036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095620D-03 Skip linear search -- no minimum in search direction. 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 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 -0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 -0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 -0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 -0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 -0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D2 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00000 0.00001 0.00001 -0.00639 D4 3.12611 0.00000 0.00000 0.00001 0.00001 3.12611 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01458 0.00000 0.00000 0.00001 0.00001 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12547 0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96440 -0.00000 0.00000 -0.00000 -0.00000 1.96439 D14 -2.24265 -0.00000 0.00000 -0.00000 -0.00000 -2.24265 D15 -0.17232 -0.00000 0.00000 -0.00000 -0.00000 -0.17232 D16 -0.02049 -0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 -0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 0.00000 0.00000 0.00000 -3.01883 D19 0.12906 -0.00000 0.00000 0.00000 0.00000 0.12906 D20 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00429 D21 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 -0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00001 -0.00001 0.01641 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D28 -0.00735 0.00000 0.00000 0.00001 0.00001 -0.00734 D29 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 0.00000 0.00000 -0.00000 -0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 -0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 -0.00000 -0.00000 -0.83433 D35 1.21558 -0.00000 0.00000 -0.00000 -0.00000 1.21558 D36 1.17444 -0.00000 0.00000 -0.00000 -0.00000 1.17444 D37 -2.95760 0.00000 0.00000 -0.00000 -0.00000 -2.95760 D38 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 0.00000 -0.00000 -0.00000 3.12362 D59 1.03022 0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 -0.00000 0.00000 -0.00001 -0.00001 1.86225 D64 -1.28022 -0.00000 0.00000 -0.00000 -0.00000 -1.28022 D65 -2.25864 -0.00000 0.00000 -0.00001 -0.00001 -2.25864 D66 0.88207 0.00000 0.00000 -0.00000 -0.00000 0.88207 D67 -0.17269 -0.00000 0.00000 -0.00001 -0.00001 -0.17270 D68 2.96802 0.00000 0.00000 0.00000 0.00000 2.96802 D69 0.00817 -0.00000 0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D86 -3.12600 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95435 -0.00000 0.00000 -0.00003 -0.00003 -2.95438 D90 0.18742 -0.00000 0.00000 -0.00003 -0.00003 0.18739 D91 0.19612 -0.00000 0.00000 -0.00003 -0.00003 0.19609 D92 -2.94529 -0.00000 0.00000 -0.00003 -0.00003 -2.94532 D93 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13464 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12358 -0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13362 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-1.308915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560139 2.611998 2 9 0 -3.552214 -0.911046 1.745655 3 9 0 -6.943070 -0.983036 -1.477819 4 8 0 -0.785009 0.298148 -1.230222 5 7 0 -2.192991 2.003640 0.779036 6 7 0 1.566533 -1.041452 0.239804 7 7 0 -1.985882 2.739951 -0.332013 8 7 0 -3.815956 3.469101 0.763799 9 7 0 8.688782 0.796560 -1.724868 10 6 0 -1.505402 -0.183538 -0.122288 11 6 0 -0.868994 -1.543426 0.285278 12 6 0 -1.379018 0.831669 1.039065 13 6 0 -2.976900 -0.398780 -0.489389 14 6 0 -0.780939 -2.493024 -0.912071 15 6 0 0.495680 -1.356662 0.897384 16 6 0 -3.934028 -0.757217 0.457702 17 6 0 -3.423578 -0.245640 -1.802506 18 6 0 2.664847 -0.936500 1.069392 19 6 0 -5.270648 -0.959328 0.161952 20 6 0 -4.756596 -0.439900 -2.153067 21 6 0 -3.293487 2.441120 1.410282 22 6 0 2.410086 -1.179610 2.391552 23 6 0 -5.655594 -0.793373 -1.159930 24 6 0 3.969123 -0.574431 0.483274 25 6 0 -2.982719 3.607694 -0.296063 26 6 0 5.153923 -0.667998 1.225177 27 6 0 4.027207 -0.127130 -0.842726 28 6 0 6.370071 -0.314261 0.662845 29 6 0 5.239223 0.227586 -1.415859 30 6 0 6.414219 0.135990 -0.662047 31 6 0 7.674201 0.501937 -1.251097 32 1 0 -1.523720 -1.975478 1.049579 33 1 0 -0.333125 1.138590 1.117553 34 1 0 -1.706394 0.406843 1.987945 35 1 0 -0.117200 -2.072648 -1.668215 36 1 0 -1.769025 -2.648651 -1.351141 37 1 0 -0.384576 -3.459307 -0.593089 38 1 0 -1.019292 1.235624 -1.346945 39 1 0 -2.698132 0.024367 -2.560901 40 1 0 -5.980149 -1.232970 0.932556 41 1 0 -5.100867 -0.321998 -3.173293 42 1 0 -3.660552 1.989016 2.321220 43 1 0 3.088546 -1.148528 3.231061 44 1 0 -3.105064 4.364420 -1.057437 45 1 0 5.132272 -1.031669 2.246804 46 1 0 3.108917 -0.060039 -1.414158 47 1 0 7.285541 -0.389743 1.238656 48 1 0 5.282102 0.576083 -2.441647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536144 4.239743 6.294796 0.000000 5 N 4.972927 3.358159 6.047882 2.988015 0.000000 6 N 2.561387 5.337243 8.681417 3.079815 4.867995 7 N 5.886507 4.483289 6.304540 2.865532 1.348880 8 N 7.040618 4.496587 5.884320 4.818475 2.186739 9 N 9.346854 12.837540 15.734764 9.499780 11.231188 10 C 3.803253 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119659 6.349563 2.386460 3.818172 12 C 3.568439 2.873866 6.370757 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954435 4.152845 6.369615 2.809249 5.007366 15 C 1.745486 4.159757 7.817685 2.984170 4.305181 16 C 5.219136 1.352134 3.584909 3.725481 3.279755 17 C 6.216640 3.612307 3.610541 2.754134 3.638401 18 C 2.535675 6.253784 9.939946 4.325979 5.685712 19 C 6.529117 2.337405 2.342309 4.862135 4.316473 20 C 7.368810 4.107621 2.351941 4.143653 4.597845 21 C 5.815128 3.378821 5.778013 4.225761 1.341996 22 C 1.715946 6.003193 10.123843 5.050708 5.824226 23 C 7.474329 3.588939 1.339634 4.991889 4.855151 24 C 3.982024 7.633965 11.094540 5.128279 6.686223 25 C 7.007663 4.991187 6.177032 4.081136 2.086264 26 C 4.701166 8.725067 12.399302 6.498719 7.830316 27 C 4.971843 8.047475 11.021928 4.846487 6.772086 28 C 6.076209 9.999018 13.500720 7.426569 8.871990 29 C 6.289651 9.411749 12.242456 6.027505 7.950456 30 C 6.757454 10.306459 13.428883 7.223435 8.924624 31 C 8.191468 11.705102 14.694256 8.461690 10.185187 32 H 2.791068 2.394227 6.061521 3.303417 4.044069 33 H 3.269986 3.867564 7.411385 2.534283 2.078944 34 H 3.209277 2.280918 6.431645 3.349234 2.061067 35 H 4.397436 4.980276 6.914913 2.501696 5.187877 36 H 4.821217 3.973560 5.437009 3.109105 5.134317 37 H 3.894866 4.690126 7.066011 3.832069 5.915816 38 H 5.159947 4.537407 6.326984 0.973331 2.547001 39 H 6.416320 4.488973 4.495267 2.346423 3.915082 40 H 6.945646 2.580627 2.607603 5.831931 4.984153 41 H 8.321791 5.190506 2.589462 4.773545 5.430031 42 H 5.669816 2.958609 5.834442 4.872424 2.128915 43 H 2.452484 6.809002 11.083062 6.082792 6.621421 44 H 7.964789 5.990644 6.595628 4.684771 3.126946 45 H 4.427669 8.699770 12.636815 6.990876 8.063928 46 H 4.900805 7.421542 10.094475 3.914689 6.097467 47 H 6.778661 10.862124 14.497746 8.467724 9.786834 48 H 7.115447 9.888892 12.361823 6.193112 8.263640 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613452 10.939162 13.027065 0.000000 10 C 3.209970 2.970124 4.411983 10.365821 0.000000 11 C 2.487135 4.469430 5.834295 10.043272 1.555769 12 C 3.581015 2.426866 3.601457 10.440362 1.547696 13 C 4.646239 3.295227 4.151506 11.791666 1.531796 14 C 2.990736 5.401146 6.896869 10.057715 2.546041 15 C 1.295568 4.944876 6.472715 8.867892 2.533826 16 C 5.512209 4.080332 4.239034 12.903999 2.561977 17 C 5.450280 3.625338 4.532018 12.157363 2.550762 18 C 1.380407 6.091757 7.842418 6.862885 4.402048 19 C 6.838118 4.971756 4.699930 14.195384 3.854831 20 C 6.787463 4.593968 4.967212 13.508900 3.841881 21 C 6.092465 2.198801 1.321991 12.494340 3.526309 22 C 2.315316 6.488859 7.938747 7.763517 4.758423 23 C 7.360701 5.161067 5.025305 14.443275 4.321192 24 C 2.459639 6.863811 8.777033 5.388013 5.521768 25 C 6.526668 1.322102 1.355286 12.089992 4.072604 26 C 3.738957 8.063236 9.888741 4.831451 6.811532 27 C 2.839502 6.681183 8.776617 4.833391 5.579603 28 C 4.876653 8.952089 10.866424 3.508777 7.915592 29 C 4.223782 7.725856 9.861775 3.509797 6.879848 30 C 5.069494 8.800638 10.853532 2.596070 7.944422 31 C 6.473673 9.958444 12.036926 1.157859 9.274114 32 H 3.328334 4.935348 5.914344 10.939696 2.141181 33 H 3.021875 2.719780 4.205536 9.465261 2.158579 34 H 3.983166 3.302077 3.914870 11.045205 2.200462 35 H 2.745698 5.332778 7.092706 9.261797 2.808154 36 H 4.029906 5.488413 6.788946 11.017027 2.767012 37 H 3.216607 6.408052 7.849736 10.085592 3.494075 38 H 3.793328 2.056060 4.155116 9.725344 1.936520 39 H 5.212225 3.584639 4.916234 11.443647 2.722620 40 H 7.580831 5.773856 5.178966 15.045214 4.715652 41 H 7.524697 5.210714 5.614635 13.910555 4.717539 42 H 6.390496 3.226154 2.154151 13.049859 3.916043 43 H 3.357917 7.318851 8.664989 7.727047 5.768926 44 H 7.261550 2.101835 2.150317 12.339769 4.910942 45 H 4.091777 8.458341 10.125563 5.636077 7.098636 46 H 2.465301 5.913370 8.071691 5.653778 4.793341 47 H 5.842045 9.910664 11.762628 3.486958 8.898054 48 H 4.859224 7.871243 10.070705 3.488245 7.212951 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885023 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851139 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887162 18 C 3.670317 4.413636 5.877776 4.268771 2.216170 19 C 4.441952 4.372846 2.449436 4.864487 5.826600 20 C 4.719824 4.818156 2.436562 4.643408 6.142646 21 C 4.797959 2.528503 3.431328 6.004332 5.389248 22 C 3.914220 4.497974 6.158663 4.777198 2.434920 23 C 5.055962 5.075968 2.789396 5.168415 6.510608 24 C 4.938171 5.557755 7.015994 5.309527 3.584436 25 C 5.598198 3.472857 4.011140 6.515064 6.178058 26 C 6.158354 6.705443 8.313995 6.566669 4.720269 27 C 5.220256 5.804110 7.018273 5.359154 4.124490 28 C 7.352379 7.842390 9.418103 7.639654 5.970769 29 C 6.583363 7.084680 8.291886 6.625547 5.510185 30 C 7.534127 8.007016 9.407918 7.664498 6.299916 31 C 8.917967 9.344214 10.716223 8.976309 7.720202 32 H 1.095213 2.810894 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184320 2.638498 34 H 2.721004 1.089966 2.898344 4.204259 3.024633 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723505 38 H 3.226431 2.446554 2.690522 3.761482 3.748613 39 H 3.728868 3.918106 2.132587 3.568126 4.905855 40 H 5.161323 5.044253 3.425975 5.658814 6.477106 41 H 5.600209 5.738212 3.423518 5.337439 6.997305 42 H 4.941254 2.861602 3.750796 6.231775 5.522239 43 H 4.949314 5.355852 7.154963 5.826330 3.494613 44 H 6.457982 4.455882 4.798665 7.242046 7.036864 45 H 6.334404 6.879503 8.581723 6.861495 4.839891 46 H 4.572997 5.191821 6.164991 4.615462 3.722025 47 H 8.290740 8.752501 10.406917 8.609154 6.866849 48 H 7.054391 7.520054 8.542412 6.965594 6.147721 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398097 4.190181 6.857570 4.126808 4.810241 22 C 6.645748 7.245278 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744993 1.475048 9.253365 9.116280 25 C 4.530519 4.160758 7.376257 5.128556 4.793549 26 C 9.120737 9.105975 2.508359 10.482701 10.472963 27 C 8.091315 7.513282 2.483405 9.388932 8.886507 28 C 10.315656 10.099417 3.779041 11.669334 11.478147 29 C 9.414277 8.684328 3.762843 10.693720 10.045169 30 C 10.446908 9.911031 4.266839 11.764983 11.284587 31 C 11.800697 11.136589 5.705033 13.103477 12.499012 32 H 2.764790 3.838774 4.315549 3.982450 4.802752 33 H 4.122619 4.471435 3.646389 5.449180 5.723258 34 H 2.942623 4.212122 4.664339 4.231380 5.212359 35 H 4.562682 3.779964 4.065109 5.580952 4.942160 36 H 3.396568 2.952242 5.333822 4.171885 3.800953 37 H 4.583019 4.585398 4.292712 5.540187 5.537590 38 H 3.965332 2.860466 4.912198 5.016833 4.174285 39 H 3.354143 1.083668 6.547048 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330057 4.696271 7.080705 3.993442 5.207704 43 H 7.560502 8.280082 2.212982 8.906815 9.541344 44 H 5.404998 4.680730 8.118807 5.875284 5.197062 45 H 9.245216 9.498280 2.735607 10.610023 10.839685 46 H 7.320724 6.546659 2.670843 8.573794 7.909271 47 H 11.252718 11.133493 4.656008 12.615134 12.510770 48 H 9.752999 8.767702 4.633069 10.977102 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758938 8.821417 0.000000 24 C 7.918232 2.537394 9.766435 0.000000 25 C 2.090236 7.695706 5.221103 8.150193 0.000000 26 C 9.003312 3.025033 11.070236 1.401045 9.316687 27 C 8.078646 3.766079 9.710877 1.400617 7.961583 28 C 10.076465 4.406671 12.172456 2.421670 10.187046 29 C 9.257103 4.947788 10.945543 2.421382 8.959878 30 C 10.190571 5.204648 12.115775 2.791944 10.024426 31 C 11.451356 6.618716 13.392893 4.230155 11.141264 32 H 4.771637 4.231918 4.832359 5.696926 5.925474 33 H 3.247463 3.810818 6.103121 4.673981 3.887818 34 H 2.644020 4.430027 5.190936 5.953019 4.134143 35 H 6.319815 4.864813 5.706901 4.855059 6.508478 36 H 5.987922 5.799207 4.310921 6.371328 6.459728 37 H 6.876794 4.681371 5.933982 5.332520 7.535321 38 H 3.771934 5.618750 5.064297 5.613402 3.253631 39 H 4.686730 7.215971 3.373129 7.353764 4.248613 40 H 4.576605 8.516311 2.162656 9.981160 5.824613 41 H 5.648948 9.387088 2.140922 9.782583 5.311072 42 H 1.081176 6.848195 4.882652 8.255982 3.151150 43 H 7.545273 1.079838 9.791166 2.941996 8.480714 44 H 3.134362 8.546852 5.754871 8.764141 1.080414 45 H 9.151691 2.730044 11.315507 2.161486 9.687257 46 H 7.431288 4.028056 8.798810 2.145880 7.197946 47 H 10.952584 5.071797 13.167731 3.406368 11.125288 48 H 9.584178 5.889886 11.097361 3.406282 9.060986 26 27 28 29 30 26 C 0.000000 27 C 2.416247 0.000000 28 C 1.385771 2.791196 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806707 6.148983 8.075961 7.527900 8.390402 33 H 5.777807 4.945426 6.873891 6.188633 7.049741 34 H 6.985776 6.416542 8.216154 7.736900 8.546355 35 H 6.174909 4.652158 7.114102 5.834897 6.967775 36 H 7.647720 6.341361 8.703471 7.575782 8.671480 37 H 6.463163 5.534397 7.556054 6.774751 7.691199 38 H 6.953285 5.251522 7.813072 6.339551 7.545553 39 H 8.744629 6.943001 9.630136 8.022096 9.308762 40 H 11.152237 10.223585 12.387281 11.555198 12.571284 41 H 11.163645 9.422911 12.095389 10.502766 11.794631 42 H 9.271246 8.578476 10.424427 9.811952 10.669330 43 H 2.918950 4.303497 4.249723 5.302167 5.278862 44 H 9.937124 8.431453 10.706428 9.320354 10.423661 45 H 1.084642 3.403610 2.134420 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799614 0.000000 33 H 8.374551 3.334600 0.000000 34 H 9.924515 2.566974 1.782948 0.000000 35 H 8.216349 3.061723 4.256663 4.694776 0.000000 36 H 9.955437 2.505353 4.743359 4.526529 1.777876 37 H 9.003794 2.489529 4.906078 4.832810 1.774882 38 H 8.724924 4.038434 2.560076 3.504352 3.444075 39 H 10.465608 4.291175 4.512845 4.671384 3.443192 40 H 13.936266 4.519378 6.127594 4.697639 6.468636 41 H 12.945117 5.776039 6.578453 6.220292 5.492447 42 H 11.977039 4.679779 3.639204 2.536350 6.705822 43 H 6.621330 5.168724 4.626625 5.191914 5.927370 44 H 11.452023 6.865455 4.777050 5.185850 7.122937 45 H 4.587882 6.828349 5.987972 6.993117 6.630835 46 H 4.602632 5.585717 4.437784 5.914348 3.810901 47 H 2.673017 8.952843 7.771393 9.058195 8.129123 48 H 2.673021 8.063395 6.671964 8.275809 6.063534 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797243 0.000000 39 H 3.077626 4.621775 2.399862 0.000000 40 H 4.995297 6.212456 5.991677 4.955479 0.000000 41 H 4.453619 6.224432 4.735081 2.503623 4.296627 42 H 6.210641 6.993528 4.582498 5.349878 4.205962 43 H 6.844190 5.659187 6.596715 8.270922 9.355826 44 H 7.145238 8.296226 3.771422 4.611080 6.599771 45 H 7.949072 6.662885 7.476456 9.249025 11.191679 46 H 5.522608 4.943043 4.327282 5.919794 9.460125 47 H 9.684776 8.462164 8.848582 10.690269 13.295987 48 H 7.829847 7.198110 6.429692 8.000172 11.895219 41 42 43 44 45 41 H 0.000000 42 H 6.132289 0.000000 43 H 10.429064 7.498154 0.000000 44 H 5.515668 4.167306 9.335128 0.000000 45 H 11.601647 9.297517 2.271395 10.386987 0.000000 46 H 8.400222 7.998586 4.771089 7.636533 4.294261 47 H 13.148878 11.253772 4.707463 11.654990 2.462722 48 H 10.447388 10.229973 6.321835 9.306561 4.958719 46 47 48 46 H 0.000000 47 H 4.958863 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465319309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3133 2894. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000480 -0.000003549 -0.000001843 2 9 0.000000228 -0.000002434 -0.000000590 3 9 -0.000000128 0.000001218 -0.000000312 4 8 -0.000000166 0.000001433 0.000000537 5 7 -0.000000113 -0.000001158 0.000002649 6 7 0.000000215 -0.000000457 -0.000001412 7 7 0.000000120 0.000000639 0.000003981 8 7 0.000000193 -0.000000661 0.000005164 9 7 -0.000000236 0.000002752 0.000000095 10 6 0.000000006 -0.000000040 0.000000136 11 6 0.000000114 -0.000000477 -0.000001631 12 6 0.000000000 -0.000001350 0.000001276 13 6 -0.000000052 0.000000362 -0.000000075 14 6 0.000000100 0.000001044 -0.000002803 15 6 0.000000205 -0.000000685 -0.000001555 16 6 0.000000084 -0.000000860 -0.000000325 17 6 -0.000000210 0.000001920 0.000000173 18 6 0.000000120 -0.000001278 -0.000001423 19 6 0.000000050 -0.000000630 -0.000000480 20 6 -0.000000225 0.000002231 0.000000124 21 6 -0.000000202 -0.000002258 0.000003302 22 6 0.000000313 -0.000002396 -0.000001489 23 6 0.000000006 0.000000968 -0.000000170 24 6 0.000000090 -0.000000295 -0.000001024 25 6 -0.000000855 -0.000000574 0.000004308 26 6 0.000000146 -0.000001184 -0.000001228 27 6 -0.000000171 0.000001316 -0.000000424 28 6 0.000000131 -0.000000445 -0.000000823 29 6 -0.000000347 0.000002187 -0.000000273 30 6 -0.000000139 0.000001242 -0.000000379 31 6 0.000000003 0.000002139 -0.000000222 32 1 0.000000293 -0.000001439 -0.000002144 33 1 -0.000000003 -0.000001392 0.000001535 34 1 0.000000196 -0.000002566 0.000000800 35 1 -0.000000028 0.000001990 -0.000002388 36 1 0.000000058 0.000001505 -0.000002875 37 1 0.000000190 0.000000679 -0.000004036 38 1 -0.000000227 0.000001546 0.000001725 39 1 -0.000000288 0.000002859 0.000000454 40 1 0.000000206 -0.000001614 -0.000000692 41 1 -0.000000332 0.000003430 0.000000296 42 1 0.000000094 -0.000003101 0.000002964 43 1 0.000000424 -0.000003646 -0.000001628 44 1 -0.000000434 0.000001050 0.000005788 45 1 0.000000346 -0.000002395 -0.000001793 46 1 -0.000000136 0.000001981 -0.000000289 47 1 0.000000202 -0.000001015 -0.000001192 48 1 -0.000000322 0.000003406 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005788 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000096 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= 5.00D-11 DEPred=-1.31D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.50292457D-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= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 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-0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-9.052412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560127 2.612009 2 9 0 -3.552214 -0.911034 1.745665 3 9 0 -6.943073 -0.983054 -1.477806 4 8 0 -0.785011 0.298128 -1.230229 5 7 0 -2.192988 2.003647 0.779009 6 7 0 1.566533 -1.041457 0.239808 7 7 0 -1.985878 2.739944 -0.332050 8 7 0 -3.815942 3.469122 0.763762 9 7 0 8.688779 0.796581 -1.724857 10 6 0 -1.505403 -0.183545 -0.122288 11 6 0 -0.868995 -1.543429 0.285292 12 6 0 -1.379018 0.831677 1.039053 13 6 0 -2.976902 -0.398789 -0.489385 14 6 0 -0.780940 -2.493037 -0.912049 15 6 0 0.495680 -1.356658 0.897394 16 6 0 -3.934030 -0.757216 0.457711 17 6 0 -3.423581 -0.245661 -1.802503 18 6 0 2.664847 -0.936498 1.069395 19 6 0 -5.270650 -0.959330 0.161964 20 6 0 -4.756600 -0.439924 -2.153061 21 6 0 -3.293479 2.441142 1.410254 22 6 0 2.410087 -1.179593 2.391559 23 6 0 -5.655597 -0.793387 -1.159920 24 6 0 3.969123 -0.574429 0.483276 25 6 0 -2.982715 3.607688 -0.296111 26 6 0 5.153937 -0.668107 1.225143 27 6 0 4.027191 -0.127017 -0.842686 28 6 0 6.370085 -0.314364 0.662815 29 6 0 5.239207 0.227706 -1.415817 30 6 0 6.414217 0.136002 -0.662039 31 6 0 7.674198 0.501954 -1.251087 32 1 0 -1.523719 -1.975474 1.049596 33 1 0 -0.333125 1.138597 1.117539 34 1 0 -1.706397 0.406864 1.987938 35 1 0 -0.117199 -2.072669 -1.668196 36 1 0 -1.769026 -2.648665 -1.351119 37 1 0 -0.384580 -3.459318 -0.593058 38 1 0 -1.019294 1.235602 -1.346963 39 1 0 -2.698136 0.024336 -2.560901 40 1 0 -5.980150 -1.232965 0.932572 41 1 0 -5.100871 -0.322033 -3.173288 42 1 0 -3.660541 1.989053 2.321200 43 1 0 3.088548 -1.148492 3.231066 44 1 0 -3.105057 4.364406 -1.057494 45 1 0 5.132295 -1.031876 2.246736 46 1 0 3.108890 -0.059844 -1.414092 47 1 0 7.285566 -0.389933 1.238596 48 1 0 5.282074 0.576292 -2.441575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437728 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536146 4.239744 6.294796 0.000000 5 N 4.972937 3.358167 6.047885 2.988014 0.000000 6 N 2.561388 5.337245 8.681417 3.079814 4.867997 7 N 5.886516 4.483297 6.304543 2.865532 1.348880 8 N 7.040629 4.496604 5.884339 4.818479 2.186739 9 N 9.346851 12.837538 15.734769 9.499779 11.231171 10 C 3.803255 2.864948 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349564 2.386459 3.818175 12 C 3.568448 2.873870 6.370757 2.405652 1.450408 13 C 4.986780 2.364070 4.129026 2.416388 2.827551 14 C 3.954432 4.152847 6.369616 2.809245 5.007367 15 C 1.745486 4.159759 7.817685 2.984169 4.305183 16 C 5.219139 1.352134 3.584909 3.725482 3.279760 17 C 6.216642 3.612307 3.610541 2.754134 3.638399 18 C 2.535674 6.253786 9.939946 4.325978 5.685713 19 C 6.529119 2.337405 2.342309 4.862135 4.316478 20 C 7.368812 4.107621 2.351941 4.143653 4.597844 21 C 5.815139 3.378835 5.778023 4.225762 1.341996 22 C 1.715946 6.003194 10.123844 5.050708 5.824228 23 C 7.474331 3.588938 1.339635 4.991889 4.855152 24 C 3.982022 7.633966 11.094541 5.128278 6.686220 25 C 7.007673 4.991195 6.177034 4.081135 2.086264 26 C 4.701166 8.725080 12.399305 6.498735 7.830365 27 C 4.971839 8.047461 11.021927 4.846465 6.772020 28 C 6.076208 9.999030 13.500725 7.426584 8.872028 29 C 6.289647 9.411736 12.242456 6.027487 7.950393 30 C 6.757451 10.306458 13.428886 7.223435 8.924612 31 C 8.191464 11.705101 14.694260 8.461690 10.185172 32 H 2.791067 2.394230 6.061523 3.303417 4.044076 33 H 3.269993 3.867566 7.411386 2.534285 2.078944 34 H 3.209290 2.280920 6.431643 3.349234 2.061067 35 H 4.397433 4.980279 6.914916 2.501693 5.187877 36 H 4.821215 3.973561 5.437009 3.109098 5.134315 37 H 3.894862 4.690126 7.066009 3.832066 5.915817 38 H 5.159952 4.537409 6.326983 0.973331 2.547000 39 H 6.416321 4.488973 4.495267 2.346422 3.915079 40 H 6.945648 2.580626 2.607604 5.831931 4.984158 41 H 8.321793 5.190506 2.589462 4.773545 5.430029 42 H 5.669827 2.958629 5.834457 4.872427 2.128915 43 H 2.452486 6.809004 11.083062 6.082789 6.621419 44 H 7.964798 5.990652 6.595632 4.684770 3.126947 45 H 4.427669 8.699792 12.636816 6.990901 8.064018 46 H 4.900800 7.421516 10.094471 3.914641 6.097343 47 H 6.778661 10.862143 14.497752 8.467747 9.786901 48 H 7.115443 9.888871 12.361822 6.193081 8.263538 6 7 8 9 10 6 N 0.000000 7 N 5.219735 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613454 10.939144 13.027039 0.000000 10 C 3.209971 2.970125 4.411989 10.365820 0.000000 11 C 2.487135 4.469432 5.834303 10.043276 1.555770 12 C 3.581018 2.426867 3.601458 10.440353 1.547696 13 C 4.646240 3.295228 4.151518 11.791667 1.531797 14 C 2.990734 5.401145 6.896877 10.057725 2.546040 15 C 1.295568 4.944877 6.472719 8.867892 2.533827 16 C 5.512211 4.080337 4.239050 12.903999 2.561977 17 C 5.450281 3.625336 4.532028 12.157367 2.550763 18 C 1.380407 6.091758 7.842418 6.862884 4.402048 19 C 6.838119 4.971761 4.699949 14.195386 3.854832 20 C 6.787464 4.593968 4.967225 13.508905 3.841881 21 C 6.092467 2.198801 1.321992 12.494319 3.526313 22 C 2.315318 6.488861 7.938747 7.763512 4.758424 23 C 7.360702 5.161069 5.025322 14.443278 4.321192 24 C 2.459640 6.863808 8.777027 5.388012 5.521768 25 C 6.526669 1.322102 1.355286 12.089972 4.072605 26 C 3.738949 8.063288 9.888795 4.831451 6.811547 27 C 2.839512 6.681109 8.776538 4.833391 5.579584 28 C 4.876649 8.952132 10.866467 3.508777 7.915605 29 C 4.223790 7.725784 9.861697 3.509797 6.879833 30 C 5.069495 8.800625 10.853513 2.596070 7.944421 31 C 6.473674 9.958429 12.036903 1.157859 9.274113 32 H 3.328334 4.935353 5.914357 10.939699 2.141182 33 H 3.021878 2.719782 4.205535 9.465249 2.158579 34 H 3.983172 3.302077 3.914871 11.045198 2.200462 35 H 2.745694 5.332776 7.092713 9.261807 2.808155 36 H 4.029904 5.488409 6.788954 11.017036 2.767009 37 H 3.216607 6.408052 7.849744 10.085608 3.494074 38 H 3.793329 2.056059 4.155119 9.725339 1.936520 39 H 5.212225 3.584636 4.916241 11.443651 2.722620 40 H 7.580832 5.773862 5.178987 15.045214 4.715652 41 H 7.524698 5.210712 5.614647 13.910561 4.717539 42 H 6.390500 3.226154 2.154151 13.049838 3.916049 43 H 3.357918 7.318848 8.664983 7.727035 5.768924 44 H 7.261550 2.101834 2.150317 12.339746 4.910943 45 H 4.091761 8.458437 10.125667 5.636079 7.098659 46 H 2.465322 5.913230 8.071552 5.653778 4.793303 47 H 5.842037 9.910739 11.762706 3.486958 8.898075 48 H 4.859236 7.871126 10.070579 3.488244 7.212925 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520634 2.530495 0.000000 14 C 1.530730 3.901054 3.063783 0.000000 15 C 1.507279 2.885025 3.859986 2.489016 0.000000 16 C 3.168958 3.064413 1.393397 3.851141 4.491657 17 C 3.545278 3.662696 1.395439 3.581501 4.887163 18 C 3.670316 4.413638 5.877776 4.268768 2.216168 19 C 4.441953 4.372847 2.449437 4.864489 5.826602 20 C 4.719826 4.818155 2.436562 4.643409 6.142647 21 C 4.797965 2.528503 3.431335 6.004337 5.389252 22 C 3.914220 4.497977 6.158664 4.777198 2.434920 23 C 5.055962 5.075968 2.789396 5.168416 6.510608 24 C 4.938172 5.557754 7.015994 5.309528 3.584436 25 C 5.598200 3.472858 4.011141 6.515062 6.178059 26 C 6.158345 6.705481 8.314005 6.566637 4.720262 27 C 5.220267 5.804061 7.018262 5.359196 4.124496 28 C 7.352373 7.842420 9.418113 7.639631 5.970765 29 C 6.583374 7.084636 8.291877 6.625586 5.510190 30 C 7.534129 8.007009 9.407919 7.664505 6.299917 31 C 8.917970 9.344206 10.716224 8.976318 7.720203 32 H 1.095212 2.810899 2.639344 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721008 1.089966 2.898342 4.204262 3.024638 35 H 2.159029 4.166127 3.517012 1.090422 2.733230 36 H 2.170125 4.240025 2.695086 1.092390 3.442962 37 H 2.162588 4.697375 4.012196 1.092042 2.723506 38 H 3.226431 2.446555 2.690522 3.761477 3.748613 39 H 3.728868 3.918105 2.132587 3.568125 4.905855 40 H 5.161324 5.044255 3.425975 5.658815 6.477107 41 H 5.600210 5.738210 3.423517 5.337440 6.997306 42 H 4.941263 2.861602 3.750806 6.231784 5.522244 43 H 4.949314 5.355850 7.154963 5.826332 3.494613 44 H 6.457984 4.455883 4.798667 7.242044 7.036865 45 H 6.334385 6.879573 8.581738 6.861433 4.839877 46 H 4.573018 5.191729 6.164968 4.615545 3.722037 47 H 8.290730 8.752552 10.406933 8.609114 6.866843 48 H 7.054408 7.519983 8.542396 6.965657 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629590 6.767127 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398108 4.190184 6.857571 4.126820 4.810246 22 C 6.645750 7.245279 1.368252 8.000833 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744994 1.475048 9.253366 9.116282 25 C 4.530523 4.160755 7.376258 5.128560 4.793546 26 C 9.120747 9.105982 2.508358 10.482708 10.472968 27 C 8.091305 7.513276 2.483404 9.388925 8.886505 28 C 10.315666 10.099425 3.779041 11.669341 11.478154 29 C 9.414268 8.684324 3.762842 10.693715 10.045168 30 C 10.446908 9.911034 4.266837 11.764984 11.284591 31 C 11.800697 11.136592 5.705032 13.103479 12.499017 32 H 2.764792 3.838776 4.315547 3.982452 4.802754 33 H 4.122620 4.471435 3.646391 5.449181 5.723258 34 H 2.942622 4.212120 4.664344 4.231379 5.212356 35 H 4.562685 3.779968 4.065104 5.580956 4.942164 36 H 3.396569 2.952240 5.333819 4.171887 3.800953 37 H 4.583018 4.585397 4.292711 5.540187 5.537590 38 H 3.965332 2.860464 4.912199 5.016833 4.174283 39 H 3.354144 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330073 4.696278 7.080706 3.993459 5.207714 43 H 7.560502 8.280081 2.212981 8.906815 9.541343 44 H 5.405003 4.680729 8.118808 5.875290 5.197061 45 H 9.245231 9.498288 2.735604 10.610033 10.839689 46 H 7.320703 6.546645 2.670844 8.573781 7.909264 47 H 11.252733 11.133505 4.656008 12.615146 12.510779 48 H 9.752983 8.767694 4.633069 10.977092 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826664 0.000000 23 C 4.758946 8.821418 0.000000 24 C 7.918228 2.537392 9.766435 0.000000 25 C 2.090236 7.695709 5.221104 8.150190 0.000000 26 C 9.003362 3.025038 11.070241 1.401045 9.316745 27 C 8.078576 3.766070 9.710873 1.400616 7.961504 28 C 10.076504 4.406672 12.172462 2.421670 10.187094 29 C 9.257035 4.947779 10.945541 2.421381 8.959800 30 C 10.190556 5.204643 12.115777 2.791943 10.024412 31 C 11.451337 6.618711 13.392896 4.230154 11.141246 32 H 4.771648 4.231917 4.832360 5.696925 5.925479 33 H 3.247461 3.810819 6.103121 4.673979 3.887820 34 H 2.644019 4.430033 5.190934 5.953021 4.134144 35 H 6.319818 4.864810 5.706905 4.855057 6.508476 36 H 5.987927 5.799207 4.310921 6.371327 6.459724 37 H 6.876800 4.681373 5.933981 5.332523 7.535320 38 H 3.771934 5.618751 5.064296 5.613403 3.253629 39 H 4.686732 7.215971 3.373129 7.353765 4.248608 40 H 4.576619 8.516312 2.162656 9.981160 5.824620 41 H 5.648951 9.387088 2.140922 9.782584 5.311067 42 H 1.081176 6.848197 4.882665 8.255978 3.151150 43 H 7.545270 1.079838 9.791166 2.941991 8.480711 44 H 3.134362 8.546853 5.754874 8.764136 1.080414 45 H 9.151788 2.730057 11.315511 2.161485 9.687363 46 H 7.431163 4.028044 8.798802 2.145881 7.197800 47 H 10.952655 5.071802 13.167739 3.406368 11.125372 48 H 9.584068 5.889875 11.097356 3.406282 9.060857 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806696 6.148994 8.075954 7.527910 8.390403 33 H 5.777854 4.945363 6.873928 6.188577 7.049732 34 H 6.985814 6.416501 8.216183 7.736863 8.546351 35 H 6.174875 4.652203 7.114077 5.834938 6.967782 36 H 7.647689 6.341399 8.703448 7.575818 8.671486 37 H 6.463117 5.534462 7.556021 6.774810 7.691211 38 H 6.953317 5.251479 7.813099 6.339513 7.545550 39 H 8.744635 6.942995 9.630144 8.022093 9.308766 40 H 11.152244 10.223577 12.387287 11.555191 12.571284 41 H 11.163649 9.422911 12.095395 10.502768 11.794636 42 H 9.271292 8.578412 10.424463 9.811888 10.669314 43 H 2.918960 4.303478 4.249726 5.302148 5.278851 44 H 9.937183 8.431369 10.706478 9.320270 10.423645 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149746 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374540 3.334602 0.000000 34 H 9.924509 2.566981 1.782948 0.000000 35 H 8.216358 3.061722 4.256662 4.694779 0.000000 36 H 9.955445 2.505353 4.743357 4.526530 1.777876 37 H 9.003809 2.489527 4.906078 4.832814 1.774883 38 H 8.724920 4.038435 2.560080 3.504352 3.444071 39 H 10.465612 4.291176 4.512845 4.671382 3.443194 40 H 13.936267 4.519379 6.127594 4.697638 6.468639 41 H 12.945123 5.776040 6.578453 6.220289 5.492451 42 H 11.977020 4.679793 3.639200 2.536349 6.705829 43 H 6.621319 5.168725 4.626620 5.191916 5.927368 44 H 11.452002 6.865460 4.777052 5.185851 7.122935 45 H 4.587884 6.828327 5.988059 6.993186 6.630772 46 H 4.602632 5.585738 4.437666 5.914271 3.810995 47 H 2.673018 8.952830 7.771455 9.058244 8.129082 48 H 2.673021 8.063412 6.671877 8.275749 6.063602 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955963 4.797240 0.000000 39 H 3.077621 4.621773 2.399858 0.000000 40 H 4.995299 6.212455 5.991677 4.955479 0.000000 41 H 4.453617 6.224431 4.735078 2.503623 4.296628 42 H 6.210651 6.993537 4.582499 5.349883 4.205981 43 H 6.844192 5.659193 6.596713 8.270920 9.355827 44 H 7.145233 8.296225 3.771421 4.611077 6.599779 45 H 7.949013 6.662793 7.476508 9.249032 11.191689 46 H 5.522683 4.943162 4.327192 5.919781 9.460110 47 H 9.684737 8.462105 8.848626 10.690281 13.295999 48 H 7.829908 7.198204 6.429627 8.000165 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132297 0.000000 43 H 10.429064 7.498150 0.000000 44 H 5.515666 4.167305 9.335124 0.000000 45 H 11.601648 9.297608 2.271433 10.387096 0.000000 46 H 8.400220 7.998474 4.771065 7.636379 4.294261 47 H 13.148885 11.253838 4.707474 11.655077 2.462725 48 H 10.447390 10.229873 6.321811 9.306421 4.958719 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618529 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4460432645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2886 1274. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000002750 -0.000001876 2 9 0.000000430 -0.000002341 -0.000000542 3 9 0.000000034 0.000001274 -0.000000257 4 8 -0.000000287 0.000001605 0.000000649 5 7 -0.000000135 -0.000001170 0.000002742 6 7 -0.000000116 0.000000047 -0.000000990 7 7 -0.000000711 -0.000000406 0.000003083 8 7 -0.000000899 -0.000002530 0.000004127 9 7 -0.000000459 0.000002702 0.000000206 10 6 -0.000000071 0.000000198 -0.000000180 11 6 0.000000249 -0.000000298 -0.000001735 12 6 -0.000000014 -0.000001459 0.000001132 13 6 -0.000000007 0.000000315 0.000000235 14 6 0.000000040 0.000000971 -0.000002859 15 6 0.000000196 -0.000001458 -0.000001715 16 6 0.000000210 -0.000000910 -0.000000528 17 6 -0.000000177 0.000001866 0.000000201 18 6 0.000000423 -0.000000982 -0.000001048 19 6 0.000000136 -0.000000598 -0.000000464 20 6 -0.000000131 0.000002201 0.000000080 21 6 0.000000243 -0.000001209 0.000003968 22 6 0.000000376 -0.000002994 -0.000001838 23 6 -0.000000361 0.000000918 -0.000000270 24 6 0.000000217 -0.000000418 -0.000000953 25 6 0.000000876 0.000001060 0.000005695 26 6 0.000000151 -0.000001020 -0.000001512 27 6 0.000000058 0.000001397 -0.000000527 28 6 -0.000000124 -0.000000308 -0.000001140 29 6 -0.000000069 0.000002012 -0.000000066 30 6 -0.000000132 0.000001334 -0.000000490 31 6 -0.000000061 0.000002057 -0.000000189 32 1 0.000000139 -0.000001424 -0.000001977 33 1 0.000000081 -0.000001377 0.000001492 34 1 0.000000127 -0.000002583 0.000000873 35 1 -0.000000048 0.000002000 -0.000002343 36 1 -0.000000003 0.000001421 -0.000002952 37 1 0.000000201 0.000000635 -0.000004040 38 1 -0.000000220 0.000001487 0.000001775 39 1 -0.000000325 0.000002907 0.000000448 40 1 0.000000180 -0.000001606 -0.000000742 41 1 -0.000000350 0.000003445 0.000000306 42 1 0.000000096 -0.000003161 0.000002938 43 1 0.000000474 -0.000003763 -0.000001626 44 1 -0.000000548 0.000000974 0.000005685 45 1 0.000000302 -0.000002370 -0.000001541 46 1 -0.000000226 0.000001916 -0.000000321 47 1 0.000000156 -0.000000948 -0.000001156 48 1 -0.000000297 0.000003341 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005695 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000837 RMS 0.000000126 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= -3.82D-11 DEPred=-9.05D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.18867362D-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: 0.69907 0.30093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 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D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.173626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560128 2.612006 2 9 0 -3.552210 -0.911036 1.745663 3 9 0 -6.943074 -0.983046 -1.477804 4 8 0 -0.785010 0.298132 -1.230230 5 7 0 -2.192985 2.003644 0.779014 6 7 0 1.566532 -1.041455 0.239808 7 7 0 -1.985874 2.739943 -0.332043 8 7 0 -3.815944 3.469111 0.763765 9 7 0 8.688777 0.796580 -1.724858 10 6 0 -1.505402 -0.183544 -0.122290 11 6 0 -0.868995 -1.543430 0.285286 12 6 0 -1.379015 0.831673 1.039054 13 6 0 -2.976901 -0.398787 -0.489386 14 6 0 -0.780941 -2.493036 -0.912056 15 6 0 0.495679 -1.356661 0.897391 16 6 0 -3.934028 -0.757216 0.457710 17 6 0 -3.423582 -0.245655 -1.802503 18 6 0 2.664845 -0.936499 1.069395 19 6 0 -5.270648 -0.959328 0.161964 20 6 0 -4.756601 -0.439916 -2.153060 21 6 0 -3.293478 2.441135 1.410258 22 6 0 2.410085 -1.179600 2.391557 23 6 0 -5.655597 -0.793381 -1.159919 24 6 0 3.969121 -0.574429 0.483277 25 6 0 -2.982708 3.607690 -0.296100 26 6 0 5.153932 -0.668078 1.225153 27 6 0 4.027193 -0.127044 -0.842695 28 6 0 6.370079 -0.314335 0.662824 29 6 0 5.239209 0.227678 -1.415826 30 6 0 6.414216 0.136002 -0.662039 31 6 0 7.674197 0.501953 -1.251088 32 1 0 -1.523721 -1.975476 1.049590 33 1 0 -0.333122 1.138592 1.117539 34 1 0 -1.706393 0.406857 1.987938 35 1 0 -0.117200 -2.072667 -1.668203 36 1 0 -1.769027 -2.648664 -1.351126 37 1 0 -0.384581 -3.459317 -0.593067 38 1 0 -1.019290 1.235608 -1.346958 39 1 0 -2.698137 0.024344 -2.560902 40 1 0 -5.980148 -1.232964 0.932572 41 1 0 -5.100874 -0.322022 -3.173286 42 1 0 -3.660543 1.989041 2.321201 43 1 0 3.088546 -1.148506 3.231065 44 1 0 -3.105052 4.364409 -1.057481 45 1 0 5.132288 -1.031822 2.246755 46 1 0 3.108895 -0.059892 -1.414107 47 1 0 7.285558 -0.389881 1.238613 48 1 0 5.282079 0.576242 -2.441592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.732999 4.679090 0.000000 4 O 4.536145 4.239743 6.294796 0.000000 5 N 4.972929 3.358164 6.047883 2.988013 0.000000 6 N 2.561388 5.337240 8.681417 3.079814 4.867991 7 N 5.886508 4.483293 6.304542 2.865529 1.348881 8 N 7.040620 4.496596 5.884325 4.818473 2.186739 9 N 9.346852 12.837533 15.734767 9.499777 11.231168 10 C 3.803253 2.864947 5.660822 1.406594 2.463516 11 C 2.835445 3.119658 6.349563 2.386460 3.818173 12 C 3.568441 2.873867 6.370756 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827549 14 C 3.954435 4.152845 6.369617 2.809247 5.007366 15 C 1.745487 4.159754 7.817684 2.984171 4.305180 16 C 5.219134 1.352134 3.584909 3.725481 3.279758 17 C 6.216640 3.612307 3.610541 2.754135 3.638399 18 C 2.535675 6.253780 9.939945 4.325979 5.685708 19 C 6.529114 2.337405 2.342309 4.862135 4.316476 20 C 7.368809 4.107621 2.351941 4.143653 4.597844 21 C 5.815130 3.378829 5.778016 4.225760 1.341996 22 C 1.715946 6.003189 10.123842 5.050710 5.824225 23 C 7.474327 3.588939 1.339634 4.991890 4.855151 24 C 3.982023 7.633961 11.094540 5.128278 6.686215 25 C 7.007664 4.991193 6.177036 4.081133 2.086264 26 C 4.701166 8.725071 12.399304 6.498730 7.830346 27 C 4.971839 8.047459 11.021926 4.846469 6.772029 28 C 6.076209 9.999021 13.500723 7.426579 8.872012 29 C 6.289648 9.411734 12.242455 6.027489 7.950401 30 C 6.757452 10.306453 13.428884 7.223433 8.924608 31 C 8.191465 11.705096 14.694258 8.461688 10.185169 32 H 2.791068 2.394226 6.061520 3.303417 4.044072 33 H 3.269987 3.867564 7.411385 2.534284 2.078943 34 H 3.209280 2.280917 6.431643 3.349234 2.061067 35 H 4.397435 4.980277 6.914917 2.501695 5.187876 36 H 4.821217 3.973562 5.437011 3.109101 5.134316 37 H 3.894866 4.690125 7.066011 3.832068 5.915815 38 H 5.159947 4.537408 6.326987 0.973331 2.546998 39 H 6.416321 4.488973 4.495267 2.346423 3.915078 40 H 6.945642 2.580627 2.607604 5.831931 4.984156 41 H 8.321791 5.190506 2.589462 4.773546 5.430029 42 H 5.669818 2.958619 5.834445 4.872424 2.128915 43 H 2.452486 6.808998 11.083060 6.082791 6.621417 44 H 7.964790 5.990650 6.595633 4.684767 3.126946 45 H 4.427670 8.699781 12.636814 6.990895 8.063990 46 H 4.900801 7.421517 10.094471 3.914651 6.097367 47 H 6.778662 10.862132 14.497749 8.467740 9.786877 48 H 7.115443 9.888871 12.361822 6.193087 8.263556 6 7 8 9 10 6 N 0.000000 7 N 5.219729 0.000000 8 N 7.042073 2.254249 0.000000 9 N 7.613453 10.939140 13.027039 0.000000 10 C 3.209969 2.970123 4.411983 10.365817 0.000000 11 C 2.487135 4.469429 5.834297 10.043274 1.555770 12 C 3.581012 2.426866 3.601457 10.440349 1.547695 13 C 4.646238 3.295227 4.151508 11.791665 1.531796 14 C 2.990737 5.401143 6.896870 10.057723 2.546041 15 C 1.295568 4.944874 6.472714 8.867892 2.533826 16 C 5.512207 4.080335 4.239039 12.903995 2.561977 17 C 5.450281 3.625335 4.532017 12.157365 2.550762 18 C 1.380407 6.091753 7.842414 6.862884 4.402047 19 C 6.838117 4.971759 4.699937 14.195382 3.854831 20 C 6.787464 4.593967 4.967212 13.508904 3.841881 21 C 6.092461 2.198801 1.321991 12.494317 3.526310 22 C 2.315317 6.488858 7.938745 7.763513 4.758423 23 C 7.360701 5.161069 5.025309 14.443276 4.321192 24 C 2.459639 6.863802 8.777023 5.388012 5.521766 25 C 6.526663 1.322102 1.355286 12.089966 4.072604 26 C 3.738951 8.063268 9.888776 4.831451 6.811541 27 C 2.839509 6.681119 8.776551 4.833390 5.579586 28 C 4.876650 8.952113 10.866450 3.508777 7.915599 29 C 4.223787 7.725794 9.861709 3.509797 6.879834 30 C 5.069494 8.800620 10.853511 2.596070 7.944418 31 C 6.473673 9.958424 12.036902 1.157859 9.274110 32 H 3.328334 4.935349 5.914348 10.939698 2.141181 33 H 3.021870 2.719780 4.205536 9.465245 2.158579 34 H 3.983165 3.302077 3.914871 11.045194 2.200462 35 H 2.745698 5.332774 7.092706 9.261805 2.808155 36 H 4.029906 5.488409 6.788947 11.017035 2.767011 37 H 3.216610 6.408050 7.849737 10.085606 3.494075 38 H 3.793325 2.056056 4.155114 9.725334 1.936520 39 H 5.212226 3.584635 4.916230 11.443651 2.722620 40 H 7.580829 5.773860 5.178975 15.045210 4.715652 41 H 7.524699 5.210712 5.614634 13.910561 4.717539 42 H 6.390494 3.226154 2.154151 13.049838 3.916045 43 H 3.357917 7.318846 8.664984 7.727039 5.768925 44 H 7.261544 2.101835 2.150317 12.339741 4.910941 45 H 4.091765 8.458406 10.125637 5.636079 7.098652 46 H 2.465316 5.913257 8.071579 5.653778 4.793309 47 H 5.842039 9.910712 11.762681 3.486958 8.898067 48 H 4.859232 7.871147 10.070603 3.488244 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545278 3.662696 1.395439 3.581503 4.887163 18 C 3.670316 4.413633 5.877775 4.268770 2.216169 19 C 4.441951 4.372846 2.449436 4.864489 5.826599 20 C 4.719825 4.818155 2.436562 4.643410 6.142647 21 C 4.797961 2.528503 3.431329 6.004334 5.389248 22 C 3.914220 4.497973 6.158663 4.777198 2.434920 23 C 5.055962 5.075967 2.789396 5.168417 6.510607 24 C 4.938171 5.557749 7.015993 5.309529 3.584436 25 C 5.598198 3.472857 4.011140 6.515062 6.178056 26 C 6.158347 6.705466 8.314001 6.566647 4.720264 27 C 5.220264 5.804068 7.018262 5.359187 4.124494 28 C 7.352374 7.842407 9.418108 7.639638 5.970766 29 C 6.583370 7.084641 8.291877 6.625577 5.510189 30 C 7.534128 8.007004 9.407916 7.664505 6.299916 31 C 8.917969 9.344202 10.716222 8.976317 7.720202 32 H 1.095212 2.810896 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184318 2.638497 34 H 2.721006 1.089966 2.898342 4.204260 3.024634 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226431 2.446553 2.690524 3.761480 3.748612 39 H 3.728869 3.918105 2.132587 3.568128 4.905856 40 H 5.161322 5.044253 3.425975 5.658815 6.477104 41 H 5.600210 5.738211 3.423518 5.337442 6.997306 42 H 4.941258 2.861602 3.750798 6.231779 5.522240 43 H 4.949314 5.355849 7.154962 5.826332 3.494614 44 H 6.457982 4.455882 4.798666 7.242043 7.036862 45 H 6.334390 6.879550 8.581733 6.861451 4.839880 46 H 4.573011 5.191746 6.164971 4.615525 3.722033 47 H 8.290732 8.752533 10.406927 8.609126 6.866844 48 H 7.054402 7.519995 8.542397 6.965642 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398102 4.190179 6.857566 4.126813 4.810241 22 C 6.645746 7.245279 1.368252 8.000830 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905304 7.744994 1.475048 9.253363 9.116282 25 C 4.530523 4.160756 7.376252 5.128561 4.793549 26 C 9.120741 9.105980 2.508358 10.482703 10.472967 27 C 8.091304 7.513278 2.483405 9.388924 8.886505 28 C 10.315660 10.099423 3.779040 11.669336 11.478152 29 C 9.414267 8.684325 3.762842 10.693713 10.045169 30 C 10.446905 9.911033 4.266838 11.764981 11.284590 31 C 11.800694 11.136591 5.705032 13.103476 12.499016 32 H 2.764789 3.838774 4.315548 3.982449 4.802752 33 H 4.122619 4.471435 3.646386 5.449180 5.723257 34 H 2.942621 4.212120 4.664338 4.231378 5.212356 35 H 4.562684 3.779969 4.065107 5.580955 4.942165 36 H 3.396570 2.952243 5.333822 4.171888 3.800955 37 H 4.583019 4.585399 4.292714 5.540187 5.537592 38 H 3.965334 2.860469 4.912196 5.016836 4.174287 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330063 4.696270 7.080702 3.993447 5.207704 43 H 7.560499 8.280082 2.212981 8.906812 9.541343 44 H 5.405002 4.680728 8.118802 5.875290 5.197062 45 H 9.245224 9.498286 2.735605 10.610028 10.839688 46 H 7.320705 6.546648 2.670843 8.573782 7.909266 47 H 11.252726 11.133502 4.656008 12.615140 12.510777 48 H 9.752984 8.767695 4.633069 10.977092 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826661 0.000000 23 C 4.758940 8.821416 0.000000 24 C 7.918224 2.537393 9.766434 0.000000 25 C 2.090236 7.695705 5.221106 8.150183 0.000000 26 C 9.003344 3.025037 11.070239 1.401045 9.316722 27 C 8.078587 3.766072 9.710874 1.400616 7.961515 28 C 10.076488 4.406672 12.172459 2.421670 10.187073 29 C 9.257045 4.947781 10.945540 2.421381 8.959810 30 C 10.190553 5.204644 12.115776 2.791943 10.024406 31 C 11.451335 6.618713 13.392894 4.230154 11.141240 32 H 4.771642 4.231918 4.832357 5.696926 5.925476 33 H 3.247462 3.810816 6.103121 4.673973 3.887818 34 H 2.644020 4.430028 5.190933 5.953015 4.134144 35 H 6.319815 4.864812 5.706905 4.855060 6.508476 36 H 5.987924 5.799208 4.310923 6.371329 6.459726 37 H 6.876796 4.681373 5.933983 5.332525 7.535320 38 H 3.771932 5.618749 5.064300 5.613398 3.253627 39 H 4.686727 7.215973 3.373129 7.353767 4.248608 40 H 4.576612 8.516308 2.162656 9.981157 5.824621 41 H 5.648946 9.387089 2.140922 9.782585 5.311070 42 H 1.081176 6.848194 4.882654 8.255974 3.151150 43 H 7.545269 1.079838 9.791164 2.941992 8.480709 44 H 3.134362 8.546850 5.754875 8.764130 1.080414 45 H 9.151758 2.730053 11.315509 2.161485 9.687329 46 H 7.431188 4.028047 8.798803 2.145881 7.197828 47 H 10.952630 5.071801 13.167736 3.406368 11.125341 48 H 9.584089 5.889878 11.097357 3.406282 9.060879 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777836 4.945371 6.873912 6.188584 7.049727 34 H 6.985798 6.416505 8.216170 7.736866 8.546346 35 H 6.174885 4.652194 7.114085 5.834929 6.967781 36 H 7.647699 6.341391 8.703455 7.575810 8.671486 37 H 6.463131 5.534447 7.556031 6.774797 7.691210 38 H 6.953304 5.251484 7.813086 6.339517 7.545545 39 H 8.744635 6.942998 9.630143 8.022095 9.308766 40 H 11.152239 10.223576 12.387282 11.555190 12.571281 41 H 11.163649 9.422912 12.095394 10.502769 11.794636 42 H 9.271276 8.578422 10.424449 9.811898 10.669312 43 H 2.918958 4.303483 4.249725 5.302153 5.278854 44 H 9.937160 8.431382 10.706456 9.320281 10.423639 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374536 3.334601 0.000000 34 H 9.924505 2.566978 1.782948 0.000000 35 H 8.216357 3.061723 4.256661 4.694777 0.000000 36 H 9.955444 2.505353 4.743357 4.526530 1.777876 37 H 9.003807 2.489528 4.906077 4.832812 1.774882 38 H 8.724915 4.038435 2.560076 3.504351 3.444074 39 H 10.465612 4.291175 4.512845 4.671382 3.443197 40 H 13.936263 4.519376 6.127593 4.697637 6.468638 41 H 12.945123 5.776038 6.578453 6.220289 5.492453 42 H 11.977019 4.679786 3.639202 2.536350 6.705825 43 H 6.621322 5.168725 4.626621 5.191912 5.927369 44 H 11.451997 6.865457 4.777050 5.185851 7.122934 45 H 4.587883 6.828333 5.988032 6.993163 6.630790 46 H 4.602633 5.585732 4.437688 5.914284 3.810973 47 H 2.673017 8.952834 7.771433 9.058226 8.129094 48 H 2.673021 8.063407 6.671891 8.275758 6.063586 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077625 4.621776 2.399864 0.000000 40 H 4.995300 6.212455 5.991679 4.955479 0.000000 41 H 4.453620 6.224434 4.735083 2.503623 4.296627 42 H 6.210646 6.993532 4.582496 5.349877 4.205969 43 H 6.844192 5.659191 6.596712 8.270923 9.355822 44 H 7.145235 8.296224 3.771419 4.611075 6.599778 45 H 7.949029 6.662819 7.476491 9.249032 11.191682 46 H 5.522665 4.943133 4.327209 5.919785 9.460111 47 H 9.684749 8.462122 8.848609 10.690279 13.295992 48 H 7.829894 7.198181 6.429638 8.000168 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132288 0.000000 43 H 10.429065 7.498150 0.000000 44 H 5.515666 4.167306 9.335123 0.000000 45 H 11.601649 9.297581 2.271423 10.387061 0.000000 46 H 8.400222 7.998496 4.771071 7.636410 4.294261 47 H 13.148884 11.253816 4.707471 11.655046 2.462724 48 H 10.447391 10.229892 6.321818 9.306446 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893478 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468284088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2736 46. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 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 0.000000544 -0.000003532 -0.000001989 2 9 0.000000231 -0.000002407 -0.000000593 3 9 -0.000000124 0.000001240 -0.000000294 4 8 -0.000000169 0.000001353 0.000000548 5 7 -0.000000297 -0.000001256 0.000002951 6 7 0.000000096 -0.000000442 -0.000001407 7 7 0.000000183 0.000000559 0.000003951 8 7 0.000000287 -0.000000874 0.000005080 9 7 -0.000000247 0.000002734 0.000000116 10 6 -0.000000035 -0.000000013 0.000000041 11 6 0.000000159 -0.000000456 -0.000001675 12 6 0.000000094 -0.000001328 0.000001283 13 6 -0.000000009 0.000000339 -0.000000115 14 6 0.000000102 0.000001036 -0.000002778 15 6 0.000000076 -0.000000705 -0.000001434 16 6 0.000000078 -0.000000896 -0.000000415 17 6 -0.000000111 0.000001890 0.000000295 18 6 0.000000197 -0.000001214 -0.000001317 19 6 0.000000140 -0.000000615 -0.000000390 20 6 -0.000000228 0.000002221 0.000000109 21 6 -0.000000137 -0.000002073 0.000003166 22 6 0.000000253 -0.000002441 -0.000001478 23 6 -0.000000070 0.000000944 -0.000000226 24 6 0.000000115 -0.000000352 -0.000001073 25 6 -0.000001079 -0.000000296 0.000004477 26 6 0.000000242 -0.000001093 -0.000001235 27 6 -0.000000072 0.000001302 -0.000000563 28 6 0.000000116 -0.000000373 -0.000000997 29 6 -0.000000165 0.000002137 -0.000000177 30 6 -0.000000111 0.000001273 -0.000000443 31 6 -0.000000202 0.000002091 -0.000000141 32 1 0.000000299 -0.000001402 -0.000002142 33 1 0.000000049 -0.000001403 0.000001551 34 1 0.000000190 -0.000002520 0.000000767 35 1 -0.000000042 0.000001992 -0.000002384 36 1 0.000000048 0.000001485 -0.000002897 37 1 0.000000188 0.000000665 -0.000004042 38 1 -0.000000291 0.000001521 0.000001721 39 1 -0.000000294 0.000002890 0.000000444 40 1 0.000000180 -0.000001609 -0.000000725 41 1 -0.000000345 0.000003437 0.000000285 42 1 0.000000133 -0.000003107 0.000002877 43 1 0.000000442 -0.000003693 -0.000001598 44 1 -0.000000398 0.000001018 0.000005783 45 1 0.000000326 -0.000002361 -0.000001704 46 1 -0.000000163 0.000001963 -0.000000280 47 1 0.000000154 -0.000000991 -0.000001183 48 1 -0.000000331 0.000003363 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005783 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000066 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.09D-11 DEPred=-4.17D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.11295422D-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= 2.52095628D-03 Quartic linear search produced a step of -0.28189. Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 -0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 -0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 -0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 0.00000 -0.00000 0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A32 1.91911 0.00000 -0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 -0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 -0.00000 -0.00000 0.00000 -0.00000 2.04847 A41 2.16011 0.00000 -0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 -0.00000 0.00000 0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 A49 2.11507 0.00000 -0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 0.00000 -0.00000 2.06745 A52 2.12515 0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 -0.00000 0.00000 0.00000 2.25125 A60 2.06693 -0.00000 -0.00000 0.00000 -0.00000 2.06693 A61 2.08248 0.00000 -0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 -0.00000 0.00000 -0.00000 2.11875 A64 2.08432 0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 -0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.08815 0.00000 -0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 0.00000 -0.00000 2.10340 A80 2.09164 -0.00000 0.00000 -0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00000 0.00001 0.00632 D2 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D4 3.12610 -0.00000 -0.00000 0.00000 -0.00000 3.12610 D5 -2.89203 -0.00000 -0.00000 0.00000 0.00000 -2.89203 D6 -0.81315 0.00000 -0.00000 0.00000 0.00000 -0.81315 D7 1.30980 0.00000 -0.00000 0.00000 0.00000 1.30980 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 -0.00000 -0.00000 -0.00000 0.01459 D10 -1.02101 -0.00000 0.00000 -0.00000 -0.00000 -1.02101 D11 1.05513 0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12547 -0.00000 0.00000 -0.00000 -0.00000 3.12546 D13 1.96439 0.00000 0.00000 -0.00001 -0.00000 1.96439 D14 -2.24265 0.00000 0.00000 -0.00001 -0.00000 -2.24266 D15 -0.17232 0.00000 0.00000 -0.00001 -0.00000 -0.17232 D16 -0.02049 -0.00000 -0.00000 0.00000 -0.00000 -0.02049 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01884 -0.00000 -0.00000 0.00000 0.00000 -3.01883 D19 0.12906 0.00000 0.00000 0.00000 0.00000 0.12907 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 -0.00000 0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00001 -0.00441 D25 3.13183 -0.00000 -0.00000 0.00000 -0.00000 3.13183 D26 0.01641 0.00000 0.00000 0.00000 0.00000 0.01641 D27 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 -0.00000 -0.00000 -0.00001 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 0.00000 0.00000 0.00000 0.00000 -0.91947 D31 1.23168 0.00000 -0.00000 0.00000 0.00000 1.23168 D32 -3.00159 0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 -0.00000 -0.00000 0.00000 0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 -0.00000 -0.00000 0.00000 0.00000 1.17444 D37 -2.95760 -0.00000 -0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 -0.00000 -0.00000 0.00000 0.00000 -0.90768 D39 1.29184 0.00000 -0.00000 0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 -0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 -0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 -0.00000 0.00000 0.00000 -2.94382 D43 1.25889 0.00000 -0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 -0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 -0.00000 0.00000 0.00000 -2.91217 D47 1.26041 0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03932 -0.00000 -0.00000 0.00000 0.00000 -3.03932 D49 0.10459 -0.00000 -0.00000 0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00000 0.00000 0.00000 -0.93265 D53 2.21126 -0.00000 -0.00000 0.00000 0.00000 2.21126 D54 1.10814 0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 -0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86225 0.00000 0.00000 0.00001 0.00001 1.86226 D64 -1.28021 0.00000 -0.00000 0.00000 0.00000 -1.28021 D65 -2.25864 0.00000 0.00000 0.00001 0.00001 -2.25864 D66 0.88207 -0.00000 -0.00000 0.00000 0.00000 0.88208 D67 -0.17269 0.00000 0.00000 0.00001 0.00001 -0.17269 D68 2.96802 -0.00000 -0.00000 0.00000 0.00000 2.96802 D69 0.00817 0.00000 -0.00000 0.00000 0.00000 0.00817 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 0.00000 -0.00000 0.00000 0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D75 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D79 0.00305 0.00000 -0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 -0.00000 0.00000 0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D82 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 -0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 -0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D89 -2.95430 0.00000 0.00001 -0.00001 -0.00000 -2.95430 D90 0.18747 0.00000 0.00001 -0.00001 -0.00000 0.18747 D91 0.19617 0.00000 0.00001 -0.00001 -0.00000 0.19617 D92 -2.94524 0.00000 0.00001 -0.00001 -0.00000 -2.94525 D93 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D94 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 0.00000 0.00000 -0.00000 -0.00000 0.02234 D103 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 0.00000 0.00000 -0.00678 D108 3.13738 0.00000 -0.00000 0.00000 0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12357 0.00000 -0.00000 0.00000 0.00000 3.12357 D112 -0.01122 0.00000 -0.00000 0.00000 0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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=-9.742592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560139 2.612004 2 9 0 -3.552210 -0.911032 1.745664 3 9 0 -6.943074 -0.983048 -1.477802 4 8 0 -0.785012 0.298133 -1.230231 5 7 0 -2.192985 2.003646 0.779014 6 7 0 1.566532 -1.041453 0.239808 7 7 0 -1.985874 2.739946 -0.332042 8 7 0 -3.815947 3.469111 0.763764 9 7 0 8.688778 0.796581 -1.724857 10 6 0 -1.505402 -0.183543 -0.122290 11 6 0 -0.868995 -1.543428 0.285286 12 6 0 -1.379014 0.831676 1.039054 13 6 0 -2.976902 -0.398786 -0.489385 14 6 0 -0.780941 -2.493034 -0.912056 15 6 0 0.495679 -1.356661 0.897391 16 6 0 -3.934028 -0.757214 0.457711 17 6 0 -3.423582 -0.245657 -1.802503 18 6 0 2.664846 -0.936501 1.069395 19 6 0 -5.270648 -0.959327 0.161966 20 6 0 -4.756601 -0.439918 -2.153059 21 6 0 -3.293480 2.441135 1.410256 22 6 0 2.410087 -1.179606 2.391557 23 6 0 -5.655598 -0.793382 -1.159917 24 6 0 3.969122 -0.574430 0.483277 25 6 0 -2.982712 3.607689 -0.296103 26 6 0 5.153933 -0.668078 1.225153 27 6 0 4.027194 -0.127044 -0.842695 28 6 0 6.370080 -0.314335 0.662824 29 6 0 5.239210 0.227678 -1.415825 30 6 0 6.414216 0.136002 -0.662039 31 6 0 7.674197 0.501954 -1.251087 32 1 0 -1.523721 -1.975475 1.049590 33 1 0 -0.333121 1.138595 1.117537 34 1 0 -1.706391 0.406860 1.987938 35 1 0 -0.117201 -2.072665 -1.668203 36 1 0 -1.769028 -2.648662 -1.351126 37 1 0 -0.384580 -3.459315 -0.593068 38 1 0 -1.019291 1.235609 -1.346959 39 1 0 -2.698138 0.024343 -2.560902 40 1 0 -5.980148 -1.232962 0.932574 41 1 0 -5.100875 -0.322026 -3.173285 42 1 0 -3.660544 1.989041 2.321199 43 1 0 3.088548 -1.148515 3.231064 44 1 0 -3.105056 4.364408 -1.057484 45 1 0 5.132288 -1.031823 2.246755 46 1 0 3.108896 -0.059892 -1.414107 47 1 0 7.285559 -0.389882 1.238613 48 1 0 5.282080 0.576243 -2.441591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536151 4.239743 6.294795 0.000000 5 N 4.972939 3.358162 6.047884 2.988014 0.000000 6 N 2.561387 5.337240 8.681417 3.079816 4.867992 7 N 5.886518 4.483293 6.304545 2.865530 1.348881 8 N 7.040631 4.496592 5.884324 4.818473 2.186739 9 N 9.346852 12.837533 15.734768 9.499779 11.231168 10 C 3.803258 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349562 2.386460 3.818173 12 C 3.568451 2.873866 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954431 4.152847 6.369616 2.809247 5.007366 15 C 1.745487 4.159755 7.817684 2.984172 4.305182 16 C 5.219137 1.352135 3.584909 3.725481 3.279758 17 C 6.216643 3.612307 3.610541 2.754134 3.638401 18 C 2.535674 6.253781 9.939945 4.325982 5.685711 19 C 6.529116 2.337405 2.342309 4.862135 4.316476 20 C 7.368811 4.107621 2.351941 4.143652 4.597846 21 C 5.815141 3.378825 5.778014 4.225759 1.341996 22 C 1.715946 6.003190 10.123843 5.050714 5.824230 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633961 11.094541 5.128281 6.686217 25 C 7.007675 4.991190 6.177034 4.081132 2.086264 26 C 4.701166 8.725072 12.399304 6.498733 7.830348 27 C 4.971840 8.047459 11.021927 4.846471 6.772031 28 C 6.076209 9.999021 13.500723 7.426581 8.872013 29 C 6.289648 9.411734 12.242457 6.027492 7.950402 30 C 6.757452 10.306453 13.428885 7.223435 8.924609 31 C 8.191466 11.705096 14.694259 8.461690 10.185170 32 H 2.791067 2.394228 6.061519 3.303417 4.044073 33 H 3.270000 3.867564 7.411385 2.534284 2.078943 34 H 3.209289 2.280917 6.431644 3.349234 2.061067 35 H 4.397433 4.980278 6.914916 2.501694 5.187876 36 H 4.821214 3.973564 5.437010 3.109100 5.134316 37 H 3.894859 4.690128 7.066010 3.832067 5.915816 38 H 5.159955 4.537408 6.326987 0.973331 2.546998 39 H 6.416323 4.488972 4.495267 2.346422 3.915080 40 H 6.945644 2.580627 2.607604 5.831930 4.984156 41 H 8.321792 5.190506 2.589462 4.773545 5.430031 42 H 5.669828 2.958614 5.834443 4.872423 2.128915 43 H 2.452486 6.809000 11.083061 6.082796 6.621424 44 H 7.964801 5.990647 6.595630 4.684767 3.126947 45 H 4.427669 8.699782 12.636815 6.990898 8.063992 46 H 4.900801 7.421517 10.094472 3.914653 6.097369 47 H 6.778662 10.862133 14.497750 8.467742 9.786879 48 H 7.115444 9.888871 12.361823 6.193088 8.263557 6 7 8 9 10 6 N 0.000000 7 N 5.219731 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939141 13.027041 0.000000 10 C 3.209969 2.970124 4.411983 10.365817 0.000000 11 C 2.487135 4.469430 5.834296 10.043274 1.555770 12 C 3.581012 2.426866 3.601457 10.440349 1.547696 13 C 4.646239 3.295229 4.151507 11.791666 1.531796 14 C 2.990737 5.401145 6.896869 10.057724 2.546041 15 C 1.295568 4.944876 6.472716 8.867892 2.533827 16 C 5.512208 4.080336 4.239037 12.903996 2.561977 17 C 5.450281 3.625339 4.532017 12.157366 2.550762 18 C 1.380407 6.091756 7.842417 6.862884 4.402048 19 C 6.838117 4.971761 4.699934 14.195383 3.854831 20 C 6.787464 4.593971 4.967212 13.508905 3.841881 21 C 6.092461 2.198801 1.321991 12.494319 3.526309 22 C 2.315317 6.488864 7.938751 7.763514 4.758426 23 C 7.360702 5.161072 5.025308 14.443277 4.321192 24 C 2.459640 6.863805 8.777026 5.388012 5.521767 25 C 6.526664 1.322102 1.355286 12.089969 4.072603 26 C 3.738951 8.063270 9.888779 4.831451 6.811543 27 C 2.839509 6.681122 8.776554 4.833390 5.579587 28 C 4.876650 8.952115 10.866453 3.508777 7.915600 29 C 4.223787 7.725795 9.861711 3.509797 6.879834 30 C 5.069494 8.800622 10.853514 2.596070 7.944419 31 C 6.473674 9.958425 12.036904 1.157859 9.274111 32 H 3.328334 4.935351 5.914348 10.939698 2.141181 33 H 3.021871 2.719779 4.205536 9.465244 2.158579 34 H 3.983164 3.302077 3.914871 11.045192 2.200462 35 H 2.745699 5.332775 7.092705 9.261806 2.808154 36 H 4.029907 5.488411 6.788946 11.017036 2.767011 37 H 3.216610 6.408051 7.849736 10.085605 3.494075 38 H 3.793326 2.056057 4.155113 9.725336 1.936520 39 H 5.212227 3.584639 4.916231 11.443652 2.722620 40 H 7.580830 5.773861 5.178972 15.045211 4.715652 41 H 7.524699 5.210716 5.614634 13.910563 4.717539 42 H 6.390494 3.226154 2.154150 13.049839 3.916044 43 H 3.357917 7.318854 8.664992 7.727039 5.768928 44 H 7.261545 2.101835 2.150317 12.339745 4.910941 45 H 4.091766 8.458409 10.125640 5.636079 7.098654 46 H 2.465316 5.913259 8.071581 5.653778 4.793310 47 H 5.842039 9.910714 11.762684 3.486958 8.898068 48 H 4.859232 7.871148 10.070604 3.488244 7.212929 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851141 4.491654 17 C 3.545277 3.662696 1.395439 3.581501 4.887163 18 C 3.670317 4.413636 5.877776 4.268770 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719824 4.818156 2.436562 4.643409 6.142647 21 C 4.797960 2.528503 3.431328 6.004332 5.389249 22 C 3.914220 4.497978 6.158665 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168416 6.510607 24 C 4.938172 5.557750 7.015994 5.309529 3.584436 25 C 5.598197 3.472857 4.011138 6.515060 6.178058 26 C 6.158348 6.705467 8.314002 6.566647 4.720265 27 C 5.220263 5.804068 7.018263 5.359187 4.124494 28 C 7.352375 7.842407 9.418109 7.639639 5.970766 29 C 6.583370 7.084641 8.291877 6.625578 5.510189 30 C 7.534128 8.007005 9.407917 7.664505 6.299916 31 C 8.917969 9.344202 10.716223 8.976317 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898343 4.204260 3.024634 35 H 2.159029 4.166126 3.517011 1.090422 2.733232 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761480 3.748614 39 H 3.728867 3.918105 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658815 6.477104 41 H 5.600209 5.738211 3.423518 5.337439 6.997306 42 H 4.941257 2.861602 3.750796 6.231777 5.522240 43 H 4.949314 5.355855 7.154964 5.826330 3.494614 44 H 6.457981 4.455882 4.798664 7.242042 7.036864 45 H 6.334391 6.879552 8.581734 6.861451 4.839881 46 H 4.573011 5.191746 6.164972 4.615524 3.722033 47 H 8.290733 8.752534 10.406928 8.609126 6.866845 48 H 7.054402 7.519994 8.542398 6.965642 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767128 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398099 4.190178 6.857570 4.126810 4.810240 22 C 6.645747 7.245280 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744995 1.475048 9.253364 9.116283 25 C 4.530520 4.160754 7.376257 5.128558 4.793547 26 C 9.120742 9.105981 2.508358 10.482704 10.472968 27 C 8.091305 7.513279 2.483405 9.388925 8.886507 28 C 10.315660 10.099424 3.779040 11.669337 11.478153 29 C 9.414268 8.684326 3.762842 10.693714 10.045170 30 C 10.446905 9.911034 4.266838 11.764982 11.284591 31 C 11.800694 11.136592 5.705032 13.103476 12.499017 32 H 2.764789 3.838773 4.315548 3.982449 4.802750 33 H 4.122619 4.471435 3.646389 5.449180 5.723258 34 H 2.942622 4.212121 4.664338 4.231379 5.212357 35 H 4.562684 3.779967 4.065108 5.580955 4.942163 36 H 3.396571 2.952241 5.333822 4.171888 3.800953 37 H 4.583019 4.585397 4.292712 5.540188 5.537589 38 H 3.965333 2.860469 4.912199 5.016836 4.174288 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651158 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330059 4.696269 7.080704 3.993444 5.207703 43 H 7.560501 8.280084 2.212981 8.906813 9.541344 44 H 5.405000 4.680727 8.118807 5.875287 5.197061 45 H 9.245224 9.498287 2.735605 10.610028 10.839689 46 H 7.320705 6.546650 2.670844 8.573782 7.909267 47 H 11.252727 11.133503 4.656008 12.615140 12.510778 48 H 9.752984 8.767697 4.633069 10.977093 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.826667 0.000000 23 C 4.758938 8.821417 0.000000 24 C 7.918226 2.537393 9.766435 0.000000 25 C 2.090236 7.695712 5.221103 8.150187 0.000000 26 C 9.003346 3.025037 11.070239 1.401045 9.316726 27 C 8.078589 3.766073 9.710875 1.400617 7.961518 28 C 10.076490 4.406672 12.172460 2.421670 10.187077 29 C 9.257047 4.947782 10.945542 2.421382 8.959813 30 C 10.190555 5.204645 12.115777 2.791943 10.024409 31 C 11.451337 6.618713 13.392895 4.230154 11.141243 32 H 4.771642 4.231917 4.832356 5.696926 5.925475 33 H 3.247463 3.810823 6.103121 4.673974 3.887819 34 H 2.644020 4.430030 5.190935 5.953015 4.134144 35 H 6.319814 4.864811 5.706904 4.855061 6.508474 36 H 5.987923 5.799206 4.310922 6.371329 6.459724 37 H 6.876795 4.681370 5.933982 5.332524 7.535318 38 H 3.771931 5.618754 5.064300 5.613401 3.253627 39 H 4.686727 7.215975 3.373129 7.353768 4.248607 40 H 4.576609 8.516308 2.162656 9.981157 5.824617 41 H 5.648945 9.387089 2.140922 9.782586 5.311068 42 H 1.081176 6.848199 4.882651 8.255976 3.151150 43 H 7.545277 1.079838 9.791165 2.941993 8.480718 44 H 3.134362 8.546857 5.754873 8.764135 1.080414 45 H 9.151761 2.730053 11.315509 2.161486 9.687333 46 H 7.431189 4.028048 8.798804 2.145881 7.197831 47 H 10.952633 5.071801 13.167736 3.406368 11.125345 48 H 9.584090 5.889878 11.097358 3.406282 9.060882 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148991 8.075956 7.527907 8.390403 33 H 5.777838 4.945371 6.873913 6.188583 7.049727 34 H 6.985798 6.416504 8.216169 7.736865 8.546344 35 H 6.174887 4.652194 7.114086 5.834930 6.967783 36 H 7.647699 6.341391 8.703456 7.575811 8.671487 37 H 6.463131 5.534446 7.556031 6.774796 7.691209 38 H 6.953307 5.251487 7.813089 6.339519 7.545547 39 H 8.744637 6.942999 9.630145 8.022097 9.308767 40 H 11.152239 10.223576 12.387282 11.555191 12.571281 41 H 11.163650 9.422914 12.095395 10.502770 11.794637 42 H 9.271278 8.578424 10.424450 9.811899 10.669314 43 H 2.918958 4.303484 4.249726 5.302154 5.278855 44 H 9.937165 8.431386 10.706460 9.320285 10.423643 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374535 3.334603 0.000000 34 H 9.924503 2.566979 1.782948 0.000000 35 H 8.216358 3.061722 4.256661 4.694777 0.000000 36 H 9.955445 2.505353 4.743358 4.526531 1.777876 37 H 9.003807 2.489528 4.906077 4.832813 1.774882 38 H 8.724917 4.038435 2.560075 3.504350 3.444073 39 H 10.465613 4.291174 4.512845 4.671383 3.443194 40 H 13.936264 4.519376 6.127593 4.697638 6.468639 41 H 12.945125 5.776036 6.578453 6.220291 5.492450 42 H 11.977021 4.679785 3.639204 2.536351 6.705823 43 H 6.621323 5.168725 4.626628 5.191916 5.927369 44 H 11.452001 6.865456 4.777050 5.185851 7.122932 45 H 4.587883 6.828334 5.988034 6.993163 6.630791 46 H 4.602633 5.585731 4.437688 5.914283 3.810973 47 H 2.673017 8.952834 7.771434 9.058225 8.129096 48 H 2.673021 8.063407 6.671890 8.275756 6.063586 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797241 0.000000 39 H 3.077622 4.621773 2.399864 0.000000 40 H 4.995300 6.212456 5.991679 4.955479 0.000000 41 H 4.453617 6.224431 4.735084 2.503623 4.296627 42 H 6.210643 6.993531 4.582495 5.349876 4.205965 43 H 6.844191 5.659187 6.596718 8.270925 9.355823 44 H 7.145233 8.296223 3.771418 4.611075 6.599775 45 H 7.949030 6.662819 7.476494 9.249034 11.191683 46 H 5.522665 4.943132 4.327211 5.919786 9.460112 47 H 9.684749 8.462122 8.848612 10.690280 13.295992 48 H 7.829895 7.198181 6.429639 8.000169 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132287 0.000000 43 H 10.429066 7.498157 0.000000 44 H 5.515666 4.167306 9.335132 0.000000 45 H 11.601650 9.297584 2.271422 10.387066 0.000000 46 H 8.400223 7.998497 4.771072 7.636413 4.294261 47 H 13.148885 11.253818 4.707471 11.655051 2.462724 48 H 10.447393 10.229892 6.321819 9.306449 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465211365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000002879 -0.000001885 2 9 0.000000254 -0.000002483 -0.000000614 3 9 -0.000000113 0.000001254 -0.000000304 4 8 -0.000000027 0.000001389 0.000000592 5 7 -0.000000230 -0.000001284 0.000002988 6 7 0.000000062 -0.000000260 -0.000001388 7 7 -0.000000217 0.000000032 0.000003356 8 7 -0.000000063 -0.000001421 0.000004626 9 7 -0.000000275 0.000002726 0.000000113 10 6 -0.000000041 -0.000000020 0.000000045 11 6 0.000000163 -0.000000461 -0.000001638 12 6 0.000000151 -0.000001406 0.000001281 13 6 -0.000000060 0.000000347 -0.000000030 14 6 0.000000086 0.000001015 -0.000002822 15 6 0.000000215 -0.000001195 -0.000001548 16 6 0.000000064 -0.000000842 -0.000000359 17 6 -0.000000196 0.000001911 0.000000204 18 6 0.000000184 -0.000001076 -0.000001327 19 6 0.000000117 -0.000000642 -0.000000434 20 6 -0.000000233 0.000002257 0.000000124 21 6 -0.000000026 -0.000001796 0.000003403 22 6 0.000000345 -0.000002814 -0.000001537 23 6 -0.000000045 0.000000946 -0.000000208 24 6 0.000000078 -0.000000262 -0.000001057 25 6 -0.000000497 0.000000467 0.000005179 26 6 0.000000212 -0.000001160 -0.000001240 27 6 -0.000000099 0.000001330 -0.000000516 28 6 0.000000102 -0.000000351 -0.000000884 29 6 -0.000000249 0.000002083 -0.000000228 30 6 -0.000000168 0.000001249 -0.000000416 31 6 -0.000000031 0.000002142 -0.000000206 32 1 0.000000262 -0.000001378 -0.000002106 33 1 0.000000070 -0.000001413 0.000001558 34 1 0.000000183 -0.000002569 0.000000780 35 1 -0.000000033 0.000001986 -0.000002382 36 1 0.000000057 0.000001484 -0.000002903 37 1 0.000000184 0.000000675 -0.000004036 38 1 -0.000000302 0.000001564 0.000001713 39 1 -0.000000292 0.000002890 0.000000447 40 1 0.000000190 -0.000001619 -0.000000718 41 1 -0.000000340 0.000003452 0.000000298 42 1 0.000000126 -0.000003122 0.000002900 43 1 0.000000445 -0.000003697 -0.000001610 44 1 -0.000000394 0.000000988 0.000005764 45 1 0.000000327 -0.000002342 -0.000001724 46 1 -0.000000151 0.000001929 -0.000000291 47 1 0.000000176 -0.000000963 -0.000001173 48 1 -0.000000317 0.000003341 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000073 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= 4.64D-11 DEPred=-9.74D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.89831854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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=-1.414747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560107 2.612012 2 9 0 -3.552214 -0.911052 1.745655 3 9 0 -6.943070 -0.983049 -1.477820 4 8 0 -0.785007 0.298135 -1.230224 5 7 0 -2.192994 2.003641 0.779018 6 7 0 1.566533 -1.041458 0.239809 7 7 0 -1.985885 2.739941 -0.332039 8 7 0 -3.815944 3.469119 0.763782 9 7 0 8.688780 0.796566 -1.724867 10 6 0 -1.505402 -0.183544 -0.122288 11 6 0 -0.868995 -1.543428 0.285290 12 6 0 -1.379022 0.831672 1.039058 13 6 0 -2.976900 -0.398789 -0.489389 14 6 0 -0.780940 -2.493038 -0.912049 15 6 0 0.495680 -1.356657 0.897394 16 6 0 -3.934028 -0.757225 0.457702 17 6 0 -3.423577 -0.245651 -1.802507 18 6 0 2.664846 -0.936494 1.069396 19 6 0 -5.270648 -0.959338 0.161952 20 6 0 -4.756596 -0.439911 -2.153068 21 6 0 -3.293480 2.441138 1.410270 22 6 0 2.410085 -1.179580 2.391560 23 6 0 -5.655594 -0.793384 -1.159931 24 6 0 3.969123 -0.574429 0.483275 25 6 0 -2.982715 3.607693 -0.296089 26 6 0 5.153934 -0.668077 1.225151 27 6 0 4.027194 -0.127049 -0.842699 28 6 0 6.370081 -0.314339 0.662819 29 6 0 5.239210 0.227669 -1.415832 30 6 0 6.414218 0.135994 -0.662046 31 6 0 7.674199 0.501942 -1.251097 32 1 0 -1.523720 -1.975473 1.049596 33 1 0 -0.333129 1.138592 1.117548 34 1 0 -1.706403 0.406853 1.987940 35 1 0 -0.117200 -2.072669 -1.668198 36 1 0 -1.769026 -2.648669 -1.351118 37 1 0 -0.384577 -3.459317 -0.593059 38 1 0 -1.019293 1.235609 -1.346955 39 1 0 -2.698132 0.024355 -2.560902 40 1 0 -5.980149 -1.232980 0.932556 41 1 0 -5.100867 -0.322011 -3.173294 42 1 0 -3.660541 1.989046 2.321214 43 1 0 3.088545 -1.148477 3.231069 44 1 0 -3.105058 4.364414 -1.057468 45 1 0 5.132289 -1.031817 2.246754 46 1 0 3.108896 -0.059897 -1.414110 47 1 0 7.285560 -0.389885 1.238608 48 1 0 5.282081 0.576230 -2.441598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437720 0.000000 3 F 8.733003 4.679090 0.000000 4 O 4.536136 4.239743 6.294797 0.000000 5 N 4.972917 3.358170 6.047880 2.988014 0.000000 6 N 2.561387 5.337242 8.681417 3.079813 4.867999 7 N 5.886496 4.483297 6.304534 2.865530 1.348881 8 N 7.040607 4.496613 5.884343 4.818483 2.186738 9 N 9.346852 12.837539 15.734764 9.499776 11.231183 10 C 3.803248 2.864946 5.660822 1.406594 2.463517 11 C 2.835445 3.119652 6.349565 2.386460 3.818173 12 C 3.568430 2.873870 6.370755 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416389 2.827550 14 C 3.954438 4.152834 6.369616 2.809252 5.007367 15 C 1.745487 4.159754 7.817686 2.984167 4.305180 16 C 5.219135 1.352134 3.584909 3.725482 3.279760 17 C 6.216640 3.612307 3.610541 2.754136 3.638395 18 C 2.535675 6.253784 9.939946 4.325973 5.685712 19 C 6.529117 2.337405 2.342309 4.862136 4.316477 20 C 7.368811 4.107621 2.351941 4.143654 4.597840 21 C 5.815118 3.378847 5.778030 4.225767 1.341996 22 C 1.715946 6.003192 10.123845 5.050701 5.824219 23 C 7.474330 3.588939 1.339634 4.991891 4.855149 24 C 3.982023 7.633965 11.094540 5.128274 6.686224 25 C 7.007652 4.991203 6.177039 4.081140 2.086264 26 C 4.701167 8.725077 12.399304 6.498726 7.830355 27 C 4.971839 8.047463 11.021924 4.846467 6.772042 28 C 6.076209 9.999027 13.500722 7.426575 8.872023 29 C 6.289648 9.411739 12.242452 6.027488 7.950415 30 C 6.757452 10.306459 13.428882 7.223431 8.924621 31 C 8.191466 11.705102 14.694255 8.461686 10.185183 32 H 2.791069 2.394218 6.061526 3.303418 4.044069 33 H 3.269971 3.867566 7.411384 2.534284 2.078944 34 H 3.209272 2.280920 6.431641 3.349233 2.061067 35 H 4.397439 4.980267 6.914912 2.501699 5.187879 36 H 4.821220 3.973547 5.437010 3.109109 5.134317 37 H 3.894872 4.690113 7.066013 3.832071 5.915816 38 H 5.159939 4.537409 6.326982 0.973331 2.547000 39 H 6.416320 4.488973 4.495267 2.346424 3.915074 40 H 6.945646 2.580627 2.607604 5.831932 4.984158 41 H 8.321793 5.190506 2.589462 4.773547 5.430024 42 H 5.669806 2.958643 5.834467 4.872431 2.128915 43 H 2.452486 6.809002 11.083063 6.082780 6.621408 44 H 7.964777 5.990659 6.595635 4.684774 3.126946 45 H 4.427670 8.699786 12.636817 6.990890 8.063996 46 H 4.900800 7.421520 10.094468 3.914649 6.097379 47 H 6.778663 10.862139 14.497749 8.467736 9.786888 48 H 7.115443 9.888876 12.361817 6.193087 8.263571 6 7 8 9 10 6 N 0.000000 7 N 5.219738 0.000000 8 N 7.042082 2.254249 0.000000 9 N 7.613454 10.939157 13.027050 0.000000 10 C 3.209972 2.970122 4.411992 10.365820 0.000000 11 C 2.487135 4.469429 5.834303 10.043274 1.555770 12 C 3.581021 2.426867 3.601457 10.440362 1.547695 13 C 4.646240 3.295223 4.151523 11.791665 1.531796 14 C 2.990734 5.401146 6.896881 10.057721 2.546042 15 C 1.295568 4.944874 6.472717 8.867892 2.533826 16 C 5.512209 4.080334 4.239058 12.903998 2.561976 17 C 5.450282 3.625327 4.532031 12.157362 2.550763 18 C 1.380407 6.091756 7.842414 6.862884 4.402047 19 C 6.838118 4.971756 4.699957 14.195383 3.854831 20 C 6.787465 4.593958 4.967228 13.508899 3.841881 21 C 6.092469 2.198801 1.321991 12.494329 3.526317 22 C 2.315317 6.488852 7.938735 7.763514 4.758420 23 C 7.360702 5.161062 5.025328 14.443274 4.321192 24 C 2.459640 6.863811 8.777028 5.388013 5.521768 25 C 6.526672 1.322103 1.355286 12.089981 4.072609 26 C 3.738951 8.063277 9.888779 4.831451 6.811543 27 C 2.839510 6.681133 8.776561 4.833391 5.579589 28 C 4.876650 8.952125 10.866456 3.508777 7.915601 29 C 4.223788 7.725809 9.861721 3.509797 6.879837 30 C 5.069495 8.800635 10.853521 2.596070 7.944421 31 C 6.473674 9.958440 12.036912 1.157859 9.274113 32 H 3.328333 4.935347 5.914353 10.939698 2.141181 33 H 3.021881 2.719783 4.205532 9.465260 2.158579 34 H 3.983174 3.302077 3.914869 11.045209 2.200461 35 H 2.745696 5.332778 7.092718 9.261804 2.808155 36 H 4.029904 5.488412 6.788962 11.017033 2.767012 37 H 3.216604 6.408052 7.849747 10.085600 3.494075 38 H 3.793329 2.056058 4.155122 9.725340 1.936520 39 H 5.212227 3.584625 4.916240 11.443646 2.722621 40 H 7.580830 5.773859 5.178996 15.045213 4.715651 41 H 7.524699 5.210700 5.614647 13.910554 4.717539 42 H 6.390501 3.226154 2.154150 13.049847 3.916054 43 H 3.357917 7.318836 8.664967 7.727039 5.768921 44 H 7.261552 2.101834 2.150317 12.339755 4.910946 45 H 4.091765 8.458412 10.125636 5.636079 7.098653 46 H 2.465318 5.913270 8.071591 5.653778 4.793312 47 H 5.842039 9.910724 11.762685 3.486958 8.898069 48 H 4.859234 7.871164 10.070617 3.488244 7.212932 11 12 13 14 15 11 C 0.000000 12 C 2.543500 0.000000 13 C 2.520634 2.530494 0.000000 14 C 1.530730 3.901053 3.063782 0.000000 15 C 1.507279 2.885023 3.859986 2.489017 0.000000 16 C 3.168955 3.064413 1.393396 3.851134 4.491655 17 C 3.545281 3.662694 1.395439 3.581508 4.887165 18 C 3.670316 4.413638 5.877775 4.268770 2.216169 19 C 4.441951 4.372846 2.449436 4.864483 5.826600 20 C 4.719829 4.818153 2.436562 4.643414 6.142649 21 C 4.797966 2.528503 3.431343 6.004342 5.389250 22 C 3.914220 4.497969 6.158662 4.777201 2.434920 23 C 5.055963 5.075966 2.789396 5.168416 6.510609 24 C 4.938171 5.557757 7.015993 5.309527 3.584436 25 C 5.598202 3.472858 4.011147 6.515070 6.178058 26 C 6.158347 6.705474 8.314002 6.566645 4.720264 27 C 5.220264 5.804079 7.018263 5.359185 4.124494 28 C 7.352374 7.842416 9.418109 7.639636 5.970766 29 C 6.583371 7.084653 8.291877 6.625575 5.510189 30 C 7.534128 8.007016 9.407917 7.664502 6.299917 31 C 8.917969 9.344214 10.716223 8.976314 7.720203 32 H 1.095212 2.810892 2.639345 2.160474 2.117563 33 H 2.858853 1.092818 3.454752 4.184320 2.638496 34 H 2.721004 1.089966 2.898341 4.204258 3.024636 35 H 2.159029 4.166128 3.517008 1.090422 2.733232 36 H 2.170126 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723505 38 H 3.226432 2.446555 2.690521 3.761484 3.748611 39 H 3.728874 3.918102 2.132587 3.568138 4.905857 40 H 5.161320 5.044254 3.425975 5.658806 6.477105 41 H 5.600215 5.738208 3.423518 5.337448 6.997308 42 H 4.941264 2.861602 3.750815 6.231787 5.522242 43 H 4.949314 5.355843 7.154961 5.826335 3.494614 44 H 6.457986 4.455883 4.798671 7.242052 7.036863 45 H 6.334390 6.879556 8.581734 6.861449 4.839880 46 H 4.573012 5.191757 6.164971 4.615524 3.722034 47 H 8.290732 8.752543 10.406928 8.609123 6.866845 48 H 7.054403 7.520007 8.542397 6.965640 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629589 6.767126 0.000000 19 C 1.383788 2.789286 7.987243 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398120 4.190191 6.857568 4.126831 4.810253 22 C 6.645748 7.245277 1.368252 8.000832 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.744993 1.475048 9.253365 9.116280 25 C 4.530531 4.160759 7.376254 5.128569 4.793551 26 C 9.120744 9.105979 2.508358 10.482706 10.472966 27 C 8.091306 7.513275 2.483405 9.388924 8.886502 28 C 10.315663 10.099421 3.779041 11.669339 11.478150 29 C 9.414269 8.684322 3.762842 10.693714 10.045164 30 C 10.446907 9.911030 4.266838 11.764982 11.284586 31 C 11.800696 11.136588 5.705032 13.103477 12.499012 32 H 2.764789 3.838781 4.315548 3.982451 4.802759 33 H 4.122620 4.471434 3.646390 5.449180 5.723256 34 H 2.942621 4.212118 4.664345 4.231377 5.212354 35 H 4.562677 3.779969 4.065107 5.580947 4.942164 36 H 3.396561 2.952251 5.333822 4.171879 3.800961 37 H 4.583013 4.585406 4.292712 5.540183 5.537598 38 H 3.965332 2.860462 4.912195 5.016833 4.174281 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651160 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330086 4.696286 7.080703 3.993473 5.207722 43 H 7.560501 8.280079 2.212981 8.906815 9.541343 44 H 5.405009 4.680730 8.118803 5.875296 5.197063 45 H 9.245227 9.498286 2.735605 10.610031 10.839688 46 H 7.320705 6.546645 2.670843 8.573781 7.909262 47 H 11.252730 11.133500 4.656008 12.615143 12.510775 48 H 9.752985 8.767691 4.633069 10.977091 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.826653 0.000000 23 C 4.758955 8.821418 0.000000 24 C 7.918230 2.537393 9.766434 0.000000 25 C 2.090236 7.695696 5.221110 8.150190 0.000000 26 C 9.003348 3.025038 11.070239 1.401045 9.316728 27 C 8.078597 3.766072 9.710872 1.400617 7.961527 28 C 10.076495 4.406672 12.172459 2.421670 10.187082 29 C 9.257057 4.947781 10.945538 2.421382 8.959824 30 C 10.190563 5.204645 12.115774 2.791943 10.024418 31 C 11.451346 6.618713 13.392892 4.230154 11.141254 32 H 4.771645 4.231918 4.832363 5.696926 5.925477 33 H 3.247458 3.810808 6.103120 4.673983 3.887818 34 H 2.644019 4.430028 5.190932 5.953026 4.134143 35 H 6.319824 4.864814 5.706900 4.855059 6.508485 36 H 5.987934 5.799209 4.310922 6.371328 6.459736 37 H 6.876803 4.681376 5.933984 5.332520 7.535327 38 H 3.771938 5.618742 5.064295 5.613400 3.253634 39 H 4.686735 7.215970 3.373129 7.353764 4.248609 40 H 4.576631 8.516312 2.162656 9.981160 5.824629 41 H 5.648956 9.387088 2.140922 9.782582 5.311070 42 H 1.081176 6.848185 4.882676 8.255979 3.151150 43 H 7.545256 1.079838 9.791166 2.941993 8.480695 44 H 3.134362 8.546840 5.754878 8.764136 1.080414 45 H 9.151760 2.730055 11.315511 2.161486 9.687332 46 H 7.431199 4.028046 8.798801 2.145881 7.197841 47 H 10.952637 5.071802 13.167736 3.406368 11.125349 48 H 9.584102 5.889877 11.097353 3.406282 9.060895 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806699 6.148992 8.075955 7.527908 8.390403 33 H 5.777845 4.945386 6.873923 6.188600 7.049741 34 H 6.985809 6.416518 8.216182 7.736880 8.546359 35 H 6.174884 4.652192 7.114084 5.834928 6.967780 36 H 7.647697 6.341389 8.703453 7.575809 8.671484 37 H 6.463126 5.534442 7.556025 6.774792 7.691204 38 H 6.953306 5.251489 7.813090 6.339523 7.545550 39 H 8.744632 6.942993 9.630139 8.022090 9.308761 40 H 11.152243 10.223577 12.387285 11.555191 12.571283 41 H 11.163647 9.422907 12.095390 10.502762 11.794630 42 H 9.271279 8.578431 10.424454 9.811908 10.669321 43 H 2.918959 4.303482 4.249726 5.302153 5.278854 44 H 9.937165 8.431393 10.706464 9.320295 10.423651 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374551 3.334596 0.000000 34 H 9.924519 2.566971 1.782948 0.000000 35 H 8.216355 3.061723 4.256666 4.694777 0.000000 36 H 9.955443 2.505353 4.743359 4.526526 1.777876 37 H 9.003802 2.489528 4.906077 4.832809 1.774882 38 H 8.724921 4.038434 2.560079 3.504352 3.444078 39 H 10.465607 4.291183 4.512843 4.671380 3.443202 40 H 13.936266 4.519376 6.127594 4.697637 6.468629 41 H 12.945116 5.776047 6.578450 6.220286 5.492454 42 H 11.977029 4.679790 3.639197 2.536349 6.705833 43 H 6.621322 5.168726 4.626609 5.191911 5.927373 44 H 11.452011 6.865459 4.777050 5.185850 7.122944 45 H 4.587884 6.828333 5.988037 6.993173 6.630789 46 H 4.602633 5.585732 4.437703 5.914296 3.810972 47 H 2.673018 8.952834 7.771443 9.058239 8.129093 48 H 2.673021 8.063408 6.671908 8.275772 6.063584 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955974 4.797244 0.000000 39 H 3.077641 4.621788 2.399855 0.000000 40 H 4.995288 6.212447 5.991677 4.955479 0.000000 41 H 4.453630 6.224443 4.735076 2.503623 4.296627 42 H 6.210656 6.993539 4.582502 5.349888 4.205996 43 H 6.844195 5.659196 6.596703 8.270918 9.355827 44 H 7.145246 8.296232 3.771424 4.611075 6.599786 45 H 7.949028 6.662815 7.476491 9.249030 11.191687 46 H 5.522665 4.943130 4.327214 5.919780 9.460111 47 H 9.684746 8.462117 8.848613 10.690275 13.295996 48 H 7.829893 7.198177 6.429645 8.000162 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132304 0.000000 43 H 10.429064 7.498136 0.000000 44 H 5.515665 4.167305 9.335107 0.000000 45 H 11.601648 9.297582 2.271426 10.387063 0.000000 46 H 8.400216 7.998506 4.771070 7.636422 4.294261 47 H 13.148881 11.253821 4.707473 11.655053 2.462724 48 H 10.447383 10.229903 6.321817 9.306463 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462956402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003520 -0.000001862 2 9 0.000000226 -0.000002335 -0.000000603 3 9 -0.000000068 0.000001205 -0.000000282 4 8 -0.000000384 0.000001383 0.000000514 5 7 0.000000168 -0.000000978 0.000002588 6 7 0.000000291 -0.000000211 -0.000001377 7 7 -0.000000189 0.000000645 0.000004149 8 7 -0.000000148 -0.000000753 0.000004993 9 7 -0.000000254 0.000002741 0.000000099 10 6 0.000000037 0.000000007 0.000000087 11 6 0.000000128 -0.000000430 -0.000001735 12 6 -0.000000093 -0.000001299 0.000001350 13 6 0.000000089 0.000000323 -0.000000100 14 6 0.000000082 0.000001095 -0.000002791 15 6 0.000000121 -0.000000814 -0.000001475 16 6 0.000000080 -0.000000932 -0.000000252 17 6 -0.000000123 0.000001926 0.000000251 18 6 0.000000182 -0.000001248 -0.000001309 19 6 0.000000122 -0.000000593 -0.000000427 20 6 -0.000000251 0.000002186 0.000000103 21 6 -0.000000158 -0.000002391 0.000003423 22 6 0.000000344 -0.000002514 -0.000001655 23 6 -0.000000111 0.000001010 -0.000000273 24 6 0.000000102 -0.000000293 -0.000000949 25 6 -0.000000330 -0.000000532 0.000004240 26 6 0.000000105 -0.000001155 -0.000001337 27 6 -0.000000119 0.000001331 -0.000000362 28 6 0.000000079 -0.000000273 -0.000001022 29 6 -0.000000108 0.000002092 -0.000000220 30 6 -0.000000046 0.000001281 -0.000000455 31 6 -0.000000288 0.000002036 -0.000000062 32 1 0.000000273 -0.000001487 -0.000002133 33 1 -0.000000029 -0.000001386 0.000001523 34 1 0.000000183 -0.000002559 0.000000844 35 1 -0.000000020 0.000002009 -0.000002414 36 1 0.000000024 0.000001500 -0.000002897 37 1 0.000000200 0.000000663 -0.000004044 38 1 -0.000000170 0.000001484 0.000001735 39 1 -0.000000300 0.000002844 0.000000420 40 1 0.000000178 -0.000001605 -0.000000713 41 1 -0.000000323 0.000003425 0.000000300 42 1 0.000000062 -0.000003155 0.000003027 43 1 0.000000424 -0.000003714 -0.000001642 44 1 -0.000000506 0.000001092 0.000005749 45 1 0.000000319 -0.000002367 -0.000001709 46 1 -0.000000174 0.000001895 -0.000000349 47 1 0.000000158 -0.000000958 -0.000001170 48 1 -0.000000327 0.000003331 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005749 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000092 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= -5.32D-11 DEPred=-1.41D-11 R= 3.76D+00 Trust test= 3.76D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.46904513D-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= 2.52095621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92802 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0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.724198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560144 2.612004 2 9 0 -3.552214 -0.911030 1.745664 3 9 0 -6.943071 -0.983047 -1.477809 4 8 0 -0.785011 0.298138 -1.230225 5 7 0 -2.192988 2.003646 0.779021 6 7 0 1.566533 -1.041453 0.239809 7 7 0 -1.985872 2.739952 -0.332031 8 7 0 -3.815955 3.469106 0.763765 9 7 0 8.688778 0.796575 -1.724864 10 6 0 -1.505402 -0.183540 -0.122286 11 6 0 -0.868995 -1.543426 0.285287 12 6 0 -1.379017 0.831676 1.039060 13 6 0 -2.976901 -0.398784 -0.489384 14 6 0 -0.780940 -2.493029 -0.912057 15 6 0 0.495680 -1.356660 0.897392 16 6 0 -3.934029 -0.757212 0.457710 17 6 0 -3.423578 -0.245655 -1.802503 18 6 0 2.664848 -0.936502 1.069395 19 6 0 -5.270649 -0.959325 0.161962 20 6 0 -4.756597 -0.439917 -2.153062 21 6 0 -3.293489 2.441128 1.410257 22 6 0 2.410089 -1.179607 2.391557 23 6 0 -5.655595 -0.793381 -1.159922 24 6 0 3.969123 -0.574431 0.483276 25 6 0 -2.982715 3.607688 -0.296097 26 6 0 5.153933 -0.668067 1.225156 27 6 0 4.027196 -0.127058 -0.842700 28 6 0 6.370079 -0.314324 0.662825 29 6 0 5.239211 0.227662 -1.415832 30 6 0 6.414217 0.136000 -0.662042 31 6 0 7.674197 0.501950 -1.251093 32 1 0 -1.523720 -1.975475 1.049590 33 1 0 -0.333124 1.138596 1.117545 34 1 0 -1.706394 0.406858 1.987943 35 1 0 -0.117200 -2.072658 -1.668204 36 1 0 -1.769027 -2.648656 -1.351127 37 1 0 -0.384579 -3.459311 -0.593071 38 1 0 -1.019290 1.235614 -1.346953 39 1 0 -2.698132 0.024343 -2.560900 40 1 0 -5.980150 -1.232959 0.932568 41 1 0 -5.100867 -0.322025 -3.173289 42 1 0 -3.660558 1.989030 2.321196 43 1 0 3.088550 -1.148518 3.231064 44 1 0 -3.105056 4.364410 -1.057477 45 1 0 5.132288 -1.031800 2.246761 46 1 0 3.108898 -0.059916 -1.414115 47 1 0 7.285557 -0.389861 1.238617 48 1 0 5.282082 0.576216 -2.441602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536152 4.239743 6.294794 0.000000 5 N 4.972944 3.358159 6.047885 2.988014 0.000000 6 N 2.561387 5.337245 8.681416 3.079816 4.867996 7 N 5.886521 4.483293 6.304550 2.865532 1.348881 8 N 7.040638 4.496585 5.884316 4.818470 2.186739 9 N 9.346852 12.837538 15.734764 9.499778 11.231175 10 C 3.803260 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119662 6.349562 2.386460 3.818174 12 C 3.568455 2.873865 6.370758 2.405652 1.450408 13 C 4.986783 2.364069 4.129026 2.416387 2.827551 14 C 3.954431 4.152850 6.369614 2.809246 5.007366 15 C 1.745486 4.159760 7.817684 2.984172 4.305183 16 C 5.219142 1.352134 3.584909 3.725480 3.279757 17 C 6.216643 3.612307 3.610541 2.754133 3.638403 18 C 2.535674 6.253787 9.939946 4.325982 5.685715 19 C 6.529121 2.337405 2.342309 4.862134 4.316475 20 C 7.368812 4.107621 2.351941 4.143651 4.597847 21 C 5.815149 3.378816 5.778005 4.225756 1.341996 22 C 1.715946 6.003196 10.123844 5.050713 5.824233 23 C 7.474333 3.588939 1.339634 4.991888 4.855153 24 C 3.982023 7.633966 11.094540 5.128280 6.686222 25 C 7.007679 4.991185 6.177031 4.081130 2.086264 26 C 4.701166 8.725076 12.399304 6.498731 7.830346 27 C 4.971840 8.047465 11.021925 4.846473 6.772043 28 C 6.076208 9.999025 13.500722 7.426579 8.872013 29 C 6.289648 9.411740 12.242453 6.027493 7.950414 30 C 6.757452 10.306458 13.428882 7.223434 8.924614 31 C 8.191466 11.705101 14.694256 8.461689 10.185175 32 H 2.791068 2.394233 6.061520 3.303417 4.044074 33 H 3.270003 3.867563 7.411386 2.534285 2.078943 34 H 3.209295 2.280916 6.431645 3.349235 2.061067 35 H 4.397432 4.980280 6.914912 2.501693 5.187876 36 H 4.821213 3.973566 5.437007 3.109100 5.134316 37 H 3.894858 4.690132 7.066008 3.832066 5.915816 38 H 5.159956 4.537407 6.326986 0.973331 2.546999 39 H 6.416322 4.488973 4.495267 2.346421 3.915084 40 H 6.945651 2.580627 2.607603 5.831930 4.984154 41 H 8.321793 5.190506 2.589462 4.773543 5.430034 42 H 5.669838 2.958601 5.834430 4.872420 2.128915 43 H 2.452485 6.809006 11.083063 6.082795 6.621427 44 H 7.964804 5.990644 6.595630 4.684764 3.126946 45 H 4.427669 8.699785 12.636815 6.990894 8.063986 46 H 4.900801 7.421524 10.094469 3.914658 6.097387 47 H 6.778661 10.862136 14.497748 8.467739 9.786875 48 H 7.115445 9.888877 12.361819 6.193092 8.263573 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042077 2.254249 0.000000 9 N 7.613452 10.939143 13.027050 0.000000 10 C 3.209971 2.970126 4.411980 10.365818 0.000000 11 C 2.487135 4.469432 5.834294 10.043273 1.555770 12 C 3.581017 2.426866 3.601456 10.440354 1.547696 13 C 4.646239 3.295233 4.151502 11.791664 1.531796 14 C 2.990736 5.401146 6.896865 10.057719 2.546040 15 C 1.295568 4.944877 6.472717 8.867891 2.533827 16 C 5.512210 4.080339 4.239030 12.903997 2.561977 17 C 5.450279 3.625346 4.532013 12.157362 2.550762 18 C 1.380407 6.091757 7.842423 6.862884 4.402049 19 C 6.838118 4.971764 4.699925 14.195383 3.854831 20 C 6.787462 4.593978 4.967207 13.508900 3.841880 21 C 6.092466 2.198801 1.321991 12.494329 3.526305 22 C 2.315317 6.488863 7.938757 7.763514 4.758426 23 C 7.360701 5.161077 5.025300 14.443274 4.321192 24 C 2.459639 6.863805 8.777033 5.388013 5.521768 25 C 6.526666 1.322102 1.355286 12.089974 4.072601 26 C 3.738952 8.063264 9.888779 4.831451 6.811542 27 C 2.839507 6.681131 8.776567 4.833390 5.579589 28 C 4.876650 8.952109 10.866454 3.508777 7.915599 29 C 4.223786 7.725804 9.861725 3.509797 6.879837 30 C 5.069494 8.800623 10.853521 2.596070 7.944419 31 C 6.473673 9.958427 12.036912 1.157859 9.274111 32 H 3.328334 4.935353 5.914347 10.939697 2.141182 33 H 3.021876 2.719777 4.205538 9.465251 2.158579 34 H 3.983169 3.302077 3.914871 11.045199 2.200463 35 H 2.745697 5.332776 7.092700 9.261801 2.808154 36 H 4.029905 5.488413 6.788940 11.017031 2.767010 37 H 3.216607 6.408053 7.849733 10.085600 3.494074 38 H 3.793327 2.056059 4.155111 9.725336 1.936520 39 H 5.212223 3.584648 4.916229 11.443646 2.722620 40 H 7.580833 5.773863 5.178963 15.045212 4.715652 41 H 7.524696 5.210725 5.614630 13.910555 4.717538 42 H 6.390499 3.226154 2.154151 13.049852 3.916039 43 H 3.357917 7.318853 8.664999 7.727041 5.768928 44 H 7.261546 2.101835 2.150317 12.339748 4.910939 45 H 4.091767 8.458397 10.125635 5.636078 7.098652 46 H 2.465313 5.913277 8.071601 5.653778 4.793315 47 H 5.842040 9.910704 11.762681 3.486958 8.898066 48 H 4.859230 7.871162 10.070623 3.488244 7.212932 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851142 4.491657 17 C 3.545275 3.662697 1.395439 3.581496 4.887161 18 C 3.670317 4.413640 5.877777 4.268769 2.216169 19 C 4.441953 4.372846 2.449436 4.864489 5.826601 20 C 4.719823 4.818157 2.436562 4.643404 6.142646 21 C 4.797958 2.528503 3.431321 6.004328 5.389251 22 C 3.914220 4.497981 6.158665 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168414 6.510608 24 C 4.938171 5.557754 7.015994 5.309527 3.584436 25 C 5.598196 3.472857 4.011136 6.515057 6.178058 26 C 6.158349 6.705467 8.314001 6.566649 4.720265 27 C 5.220261 5.804078 7.018264 5.359179 4.124493 28 C 7.352375 7.842408 9.418108 7.639640 5.970766 29 C 6.583368 7.084650 8.291877 6.625570 5.510188 30 C 7.534127 8.007010 9.407916 7.664502 6.299916 31 C 8.917968 9.344207 10.716222 8.976313 7.720202 32 H 1.095213 2.810898 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638501 34 H 2.721008 1.089966 2.898343 4.204261 3.024637 35 H 2.159029 4.166127 3.517009 1.090422 2.733232 36 H 2.170126 4.240026 2.695086 1.092390 3.442963 37 H 2.162588 4.697375 4.012195 1.092042 2.723505 38 H 3.226431 2.446554 2.690524 3.761479 3.748613 39 H 3.728864 3.918107 2.132587 3.568119 4.905853 40 H 5.161325 5.044253 3.425975 5.658817 6.477107 41 H 5.600207 5.738213 3.423518 5.337433 6.997303 42 H 4.941254 2.861602 3.750787 6.231771 5.522243 43 H 4.949314 5.355857 7.154965 5.826330 3.494613 44 H 6.457980 4.455882 4.798663 7.242039 7.036863 45 H 6.334393 6.879548 8.581733 6.861457 4.839883 46 H 4.573007 5.191761 6.164974 4.615511 3.722031 47 H 8.290734 8.752532 10.406926 8.609129 6.866845 48 H 7.054399 7.520007 8.542399 6.965631 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629591 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398090 4.190173 6.857576 4.126800 4.810233 22 C 6.645751 7.245279 1.368252 8.000834 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905307 7.744993 1.475048 9.253366 9.116280 25 C 4.530516 4.160754 7.376259 5.128554 4.793546 26 C 9.120743 9.105978 2.508358 10.482705 10.472965 27 C 8.091307 7.513276 2.483405 9.388926 8.886503 28 C 10.315661 10.099420 3.779040 11.669338 11.478149 29 C 9.414270 8.684323 3.762842 10.693715 10.045165 30 C 10.446907 9.911030 4.266838 11.764982 11.284586 31 C 11.800695 11.136588 5.705032 13.103476 12.499012 32 H 2.764792 3.838772 4.315548 3.982452 4.802750 33 H 4.122619 4.471436 3.646394 5.449180 5.723258 34 H 2.942622 4.212122 4.664344 4.231379 5.212358 35 H 4.562684 3.779961 4.065106 5.580954 4.942158 36 H 3.396570 2.952236 5.333821 4.171887 3.800948 37 H 4.583020 4.585392 4.292710 5.540188 5.537585 38 H 3.965333 2.860469 4.912199 5.016834 4.174287 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330046 4.696261 7.080713 3.993429 5.207693 43 H 7.560504 8.280083 2.212982 8.906817 9.541344 44 H 5.404997 4.680728 8.118808 5.875285 5.197062 45 H 9.245226 9.498284 2.735605 10.610030 10.839687 46 H 7.320708 6.546647 2.670843 8.573783 7.909264 47 H 11.252728 11.133498 4.656008 12.615141 12.510774 48 H 9.752986 8.767693 4.633069 10.977093 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826674 0.000000 23 C 4.758929 8.821419 0.000000 24 C 7.918234 2.537393 9.766435 0.000000 25 C 2.090236 7.695714 5.221100 8.150190 0.000000 26 C 9.003349 3.025036 11.070239 1.401045 9.316723 27 C 8.078603 3.766074 9.710873 1.400617 7.961530 28 C 10.076494 4.406672 12.172459 2.421670 10.187074 29 C 9.257061 4.947783 10.945539 2.421382 8.959824 30 C 10.190564 5.204645 12.115774 2.791943 10.024413 31 C 11.451347 6.618714 13.392892 4.230154 11.141248 32 H 4.771640 4.231918 4.832358 5.696926 5.925474 33 H 3.247466 3.810825 6.103122 4.673980 3.887818 34 H 2.644021 4.430035 5.190936 5.953020 4.134144 35 H 6.319809 4.864810 5.706901 4.855058 6.508470 36 H 5.987916 5.799206 4.310919 6.371327 6.459719 37 H 6.876792 4.681369 5.933980 5.332521 7.535316 38 H 3.771929 5.618753 5.064299 5.613401 3.253624 39 H 4.686724 7.215972 3.373129 7.353763 4.248609 40 H 4.576598 8.516314 2.162656 9.981161 5.824612 41 H 5.648940 9.387088 2.140922 9.782582 5.311069 42 H 1.081176 6.848208 4.882639 8.255986 3.151150 43 H 7.545285 1.079838 9.791167 2.941994 8.480721 44 H 3.134362 8.546858 5.754871 8.764136 1.080414 45 H 9.151759 2.730052 11.315510 2.161486 9.687324 46 H 7.431209 4.028049 8.798803 2.145881 7.197849 47 H 10.952634 5.071801 13.167735 3.406368 11.125339 48 H 9.584108 5.889880 11.097355 3.406282 9.060899 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806701 6.148989 8.075957 7.527905 8.390402 33 H 5.777837 4.945385 6.873913 6.188596 7.049733 34 H 6.985800 6.416515 8.216171 7.736875 8.546351 35 H 6.174888 4.652185 7.114087 5.834921 6.967778 36 H 7.647701 6.341384 8.703457 7.575803 8.671483 37 H 6.463134 5.534435 7.556032 6.774786 7.691205 38 H 6.953303 5.251492 7.813085 6.339523 7.545547 39 H 8.744631 6.942994 9.630138 8.022091 9.308761 40 H 11.152242 10.223579 12.387285 11.555192 12.571283 41 H 11.163646 9.422908 12.095390 10.502763 11.794631 42 H 9.271284 8.578439 10.424458 9.811915 10.669326 43 H 2.918957 4.303486 4.249726 5.302157 5.278856 44 H 9.937159 8.431395 10.706455 9.320295 10.423645 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374542 3.334603 0.000000 34 H 9.924510 2.566980 1.782948 0.000000 35 H 8.216353 3.061722 4.256662 4.694778 0.000000 36 H 9.955441 2.505353 4.743358 4.526531 1.777876 37 H 9.003802 2.489528 4.906079 4.832815 1.774883 38 H 8.724917 4.038435 2.560076 3.504351 3.444071 39 H 10.465607 4.291172 4.512847 4.671385 3.443186 40 H 13.936266 4.519380 6.127593 4.697638 6.468639 41 H 12.945117 5.776036 6.578454 6.220292 5.492443 42 H 11.977033 4.679781 3.639207 2.536351 6.705818 43 H 6.621324 5.168725 4.626630 5.191921 5.927368 44 H 11.452004 6.865456 4.777049 5.185850 7.122928 45 H 4.587883 6.828337 5.988028 6.993161 6.630797 46 H 4.602633 5.585728 4.437708 5.914298 3.810958 47 H 2.673017 8.952836 7.771431 9.058225 8.129098 48 H 2.673021 8.063404 6.671907 8.275769 6.063574 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955967 4.797240 0.000000 39 H 3.077615 4.621767 2.399865 0.000000 40 H 4.995301 6.212458 5.991678 4.955479 0.000000 41 H 4.453611 6.224425 4.735083 2.503623 4.296627 42 H 6.210634 6.993526 4.582493 5.349870 4.205949 43 H 6.844190 5.659187 6.596717 8.270922 9.355829 44 H 7.145229 8.296220 3.771416 4.611078 6.599771 45 H 7.949036 6.662828 7.476488 9.249029 11.191687 46 H 5.522653 4.943114 4.327222 5.919782 9.460114 47 H 9.684752 8.462127 8.848606 10.690274 13.295995 48 H 7.829883 7.198166 6.429647 8.000164 11.895210 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429065 7.498168 0.000000 44 H 5.515668 4.167306 9.335133 0.000000 45 H 11.601646 9.297585 2.271418 10.387055 0.000000 46 H 8.400217 7.998516 4.771075 7.636431 4.294261 47 H 13.148880 11.253823 4.707470 11.655041 2.462724 48 H 10.447385 10.229911 6.321822 9.306465 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4464363457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2315 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 625. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000148 -0.000002535 -0.000001830 2 9 0.000000281 -0.000002473 -0.000000619 3 9 -0.000000164 0.000001270 -0.000000319 4 8 0.000000072 0.000001486 0.000000637 5 7 -0.000000159 -0.000001169 0.000002808 6 7 -0.000000086 -0.000000010 -0.000001279 7 7 -0.000000665 -0.000000396 0.000003089 8 7 -0.000000562 -0.000001701 0.000004386 9 7 -0.000000179 0.000002757 0.000000092 10 6 -0.000000005 0.000000002 0.000000156 11 6 0.000000155 -0.000000405 -0.000001569 12 6 0.000000219 -0.000001528 0.000001222 13 6 -0.000000210 0.000000373 0.000000004 14 6 0.000000076 0.000000937 -0.000002872 15 6 0.000000365 -0.000001573 -0.000001688 16 6 0.000000164 -0.000000834 -0.000000353 17 6 -0.000000287 0.000001904 0.000000108 18 6 0.000000125 -0.000000943 -0.000001397 19 6 -0.000000022 -0.000000654 -0.000000557 20 6 -0.000000221 0.000002266 0.000000126 21 6 0.000000285 -0.000001692 0.000003663 22 6 0.000000413 -0.000003140 -0.000001498 23 6 0.000000068 0.000000879 -0.000000122 24 6 0.000000041 -0.000000273 -0.000001098 25 6 0.000000169 0.000000875 0.000005487 26 6 0.000000321 -0.000001069 -0.000001163 27 6 -0.000000073 0.000001297 -0.000000657 28 6 0.000000168 -0.000000343 -0.000001181 29 6 -0.000000042 0.000002118 -0.000000058 30 6 0.000000066 0.000001293 -0.000000463 31 6 -0.000000549 0.000001996 -0.000000007 32 1 0.000000257 -0.000001344 -0.000002092 33 1 0.000000044 -0.000001413 0.000001551 34 1 0.000000212 -0.000002610 0.000000758 35 1 -0.000000041 0.000001973 -0.000002366 36 1 0.000000083 0.000001472 -0.000002883 37 1 0.000000191 0.000000681 -0.000004037 38 1 -0.000000299 0.000001588 0.000001749 39 1 -0.000000304 0.000002911 0.000000491 40 1 0.000000224 -0.000001628 -0.000000678 41 1 -0.000000335 0.000003458 0.000000304 42 1 0.000000110 -0.000003064 0.000002898 43 1 0.000000479 -0.000003698 -0.000001606 44 1 -0.000000476 0.000000986 0.000005768 45 1 0.000000326 -0.000002368 -0.000001731 46 1 -0.000000147 0.000001979 -0.000000262 47 1 0.000000130 -0.000000991 -0.000001166 48 1 -0.000000367 0.000003354 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000108 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= 4.77D-11 DEPred=-2.72D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.69033024D-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= 2.52095627D-03 Quartic linear search produced a step of -0.82673. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26438 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 -0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 -0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 0.00000 -0.00000 2.12729 A43 2.06192 -0.00000 -0.00000 0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 -0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 -0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A54 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 -0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 -0.00000 0.00000 -0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 -0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 -0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A81 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 -0.00001 0.00000 -0.00000 0.00632 D2 -3.13607 -0.00000 0.00000 -0.00000 0.00000 -3.13607 D3 -0.00640 0.00000 0.00001 -0.00000 0.00000 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 -0.00000 3.12610 D5 -2.89203 0.00000 -0.00000 -0.00001 -0.00001 -2.89205 D6 -0.81315 -0.00000 -0.00001 -0.00001 -0.00001 -0.81316 D7 1.30980 -0.00000 -0.00001 -0.00001 -0.00001 1.30979 D8 3.02885 0.00000 0.00002 0.00000 0.00002 3.02887 D9 0.01458 0.00000 0.00000 -0.00000 -0.00000 0.01458 D10 -1.02101 0.00000 0.00001 0.00001 0.00002 -1.02099 D11 1.05513 0.00000 0.00001 0.00001 0.00002 1.05515 D12 3.12546 0.00000 0.00001 0.00001 0.00002 3.12548 D13 1.96438 0.00000 0.00002 0.00002 0.00004 1.96442 D14 -2.24267 0.00000 0.00003 0.00002 0.00004 -2.24262 D15 -0.17233 0.00000 0.00003 0.00002 0.00004 -0.17229 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 -0.00000 0.00000 -0.00000 3.12741 D18 -3.01883 -0.00000 -0.00001 -0.00001 -0.00002 -3.01885 D19 0.12907 -0.00000 -0.00002 -0.00001 -0.00002 0.12905 D20 -0.00429 0.00000 0.00001 -0.00000 0.00000 -0.00429 D21 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 -0.00000 0.00000 0.00000 -3.13458 D24 -0.00440 -0.00000 -0.00001 0.00000 -0.00000 -0.00440 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01642 -0.00000 -0.00001 0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 -0.00000 0.00000 0.00000 -3.13184 D28 -0.00736 0.00000 0.00001 -0.00000 0.00000 -0.00735 D29 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 -0.00001 -0.00000 -0.00001 -0.91948 D31 1.23168 -0.00000 -0.00001 -0.00000 -0.00001 1.23167 D32 -3.00159 -0.00000 -0.00001 -0.00000 -0.00001 -3.00160 D33 -2.98548 0.00000 -0.00000 -0.00000 -0.00001 -2.98549 D34 -0.83433 0.00000 -0.00000 -0.00000 -0.00001 -0.83434 D35 1.21558 0.00000 -0.00000 -0.00000 -0.00001 1.21558 D36 1.17444 0.00000 -0.00000 -0.00000 -0.00001 1.17444 D37 -2.95760 0.00000 -0.00000 -0.00000 -0.00001 -2.95760 D38 -0.90768 -0.00000 -0.00000 -0.00000 -0.00001 -0.90769 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 0.00000 0.00000 -0.00000 0.00000 -2.89924 D42 -2.94382 -0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 -0.00000 0.00000 -0.00000 1.25889 D44 -0.85171 0.00000 0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 -0.00000 0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 -0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 -0.00000 -0.00001 0.00000 -0.00000 -3.03932 D49 0.10459 -0.00000 -0.00001 0.00000 -0.00000 0.10459 D50 1.18607 -0.00000 -0.00001 0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 -0.00001 0.00001 -0.00000 -1.95320 D52 -0.93265 -0.00000 -0.00001 0.00000 -0.00000 -0.93265 D53 2.21127 -0.00000 -0.00001 0.00000 -0.00000 2.21126 D54 1.10814 -0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 -0.00000 -0.00000 -0.99256 D56 -3.08595 -0.00000 -0.00000 -0.00000 -0.00000 -3.08596 D57 -1.05887 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 -0.00000 -0.00000 -0.00000 3.12362 D59 1.03022 0.00000 0.00000 -0.00000 -0.00000 1.03022 D60 -3.12619 0.00000 -0.00000 -0.00000 -0.00000 -3.12620 D61 1.05630 -0.00000 -0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 -0.00000 -0.00000 -1.03710 D63 1.86226 -0.00000 -0.00002 -0.00000 -0.00002 1.86224 D64 -1.28022 -0.00000 -0.00001 -0.00001 -0.00001 -1.28023 D65 -2.25863 -0.00000 -0.00001 -0.00000 -0.00002 -2.25865 D66 0.88207 0.00000 -0.00000 -0.00001 -0.00001 0.88206 D67 -0.17269 -0.00000 -0.00001 -0.00000 -0.00002 -0.17270 D68 2.96802 0.00000 -0.00000 -0.00001 -0.00001 2.96801 D69 0.00817 -0.00000 -0.00000 0.00000 -0.00000 0.00817 D70 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 -0.00000 0.00000 3.13951 D74 0.00698 -0.00000 0.00000 -0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 -0.00000 0.00000 0.00000 -3.13242 D77 3.13630 0.00000 -0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 -0.00000 0.00000 -0.00000 0.00305 D80 -3.13669 -0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 -0.00000 -0.00000 3.13392 D84 -0.00752 0.00000 0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 0.00000 -0.00000 0.00557 D86 -3.12600 0.00000 0.00000 0.00000 0.00000 -3.12599 D87 3.13860 -0.00000 -0.00001 0.00000 -0.00000 3.13860 D88 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95432 0.00000 0.00002 0.00002 0.00004 -2.95427 D90 0.18746 0.00000 0.00002 0.00002 0.00004 0.18750 D91 0.19616 0.00000 0.00002 0.00003 0.00004 0.19620 D92 -2.94526 0.00000 0.00002 0.00002 0.00004 -2.94521 D93 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 0.00000 0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 -0.00000 0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 -0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 0.00000 -0.00000 0.00000 -3.13926 D111 3.12357 0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 -0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 -0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.197500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751453 -1.560098 2.612015 2 9 0 -3.552220 -0.911041 1.745657 3 9 0 -6.943063 -0.983066 -1.477831 4 8 0 -0.785007 0.298142 -1.230218 5 7 0 -2.193005 2.003645 0.779019 6 7 0 1.566536 -1.041455 0.239810 7 7 0 -1.985903 2.739941 -0.332041 8 7 0 -3.815955 3.469123 0.763787 9 7 0 8.688786 0.796550 -1.724871 10 6 0 -1.505403 -0.183538 -0.122283 11 6 0 -0.868993 -1.543421 0.285295 12 6 0 -1.379029 0.831679 1.039063 13 6 0 -2.976899 -0.398788 -0.489389 14 6 0 -0.780937 -2.493029 -0.912046 15 6 0 0.495682 -1.356648 0.897397 16 6 0 -3.934030 -0.757222 0.457702 17 6 0 -3.423572 -0.245659 -1.802509 18 6 0 2.664850 -0.936491 1.069396 19 6 0 -5.270648 -0.959340 0.161947 20 6 0 -4.756588 -0.439926 -2.153074 21 6 0 -3.293487 2.441145 1.410276 22 6 0 2.410089 -1.179572 2.391562 23 6 0 -5.655589 -0.793395 -1.159938 24 6 0 3.969127 -0.574430 0.483273 25 6 0 -2.982734 3.607690 -0.296092 26 6 0 5.153940 -0.668101 1.225142 27 6 0 4.027196 -0.127031 -0.842694 28 6 0 6.370088 -0.314366 0.662810 29 6 0 5.239213 0.227683 -1.415827 30 6 0 6.414223 0.135986 -0.662048 31 6 0 7.674204 0.501929 -1.251099 32 1 0 -1.523716 -1.975468 1.049600 33 1 0 -0.333138 1.138604 1.117555 34 1 0 -1.706411 0.406860 1.987944 35 1 0 -0.117201 -2.072657 -1.668196 36 1 0 -1.769024 -2.648662 -1.351113 37 1 0 -0.384570 -3.459307 -0.593057 38 1 0 -1.019299 1.235614 -1.346954 39 1 0 -2.698124 0.024344 -2.560903 40 1 0 -5.980151 -1.232979 0.932551 41 1 0 -5.100856 -0.322034 -3.173302 42 1 0 -3.660543 1.989056 2.321225 43 1 0 3.088549 -1.148465 3.231069 44 1 0 -3.105083 4.364407 -1.057474 45 1 0 5.132297 -1.031859 2.246739 46 1 0 3.108895 -0.059863 -1.414100 47 1 0 7.285569 -0.389930 1.238594 48 1 0 5.282082 0.576258 -2.441589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.733006 4.679089 0.000000 4 O 4.536135 4.239743 6.294797 0.000000 5 N 4.972924 3.358161 6.047881 2.988015 0.000000 6 N 2.561388 5.337251 8.681416 3.079814 4.868011 7 N 5.886503 4.483285 6.304526 2.865528 1.348880 8 N 7.040613 4.496605 5.884356 4.818488 2.186739 9 N 9.346851 12.837549 15.734763 9.499781 11.231203 10 C 3.803249 2.864947 5.660822 1.406594 2.463517 11 C 2.835445 3.119659 6.349563 2.386459 3.818174 12 C 3.568435 2.873867 6.370756 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827549 14 C 3.954439 4.152840 6.369608 2.809250 5.007366 15 C 1.745487 4.159763 7.817686 2.984165 4.305186 16 C 5.219141 1.352134 3.584909 3.725481 3.279756 17 C 6.216639 3.612307 3.610541 2.754135 3.638399 18 C 2.535674 6.253794 9.939946 4.325974 5.685725 19 C 6.529123 2.337405 2.342309 4.862135 4.316473 20 C 7.368811 4.107621 2.351941 4.143654 4.597844 21 C 5.815123 3.378842 5.778044 4.225771 1.341996 22 C 1.715946 6.003202 10.123847 5.050699 5.824228 23 C 7.474333 3.588939 1.339634 4.991890 4.855150 24 C 3.982022 7.633975 11.094539 5.128277 6.686240 25 C 7.007658 4.991190 6.177034 4.081140 2.086264 26 C 4.701166 8.725089 12.399305 6.498732 7.830380 27 C 4.971839 8.047470 11.021923 4.846467 6.772048 28 C 6.076208 9.999039 13.500723 7.426581 8.872049 29 C 6.289647 9.411746 12.242451 6.027490 7.950425 30 C 6.757451 10.306468 13.428882 7.223435 8.924640 31 C 8.191464 11.705112 14.694255 8.461691 10.185203 32 H 2.791069 2.394228 6.061526 3.303417 4.044070 33 H 3.269976 3.867563 7.411385 2.534285 2.078944 34 H 3.209281 2.280916 6.431642 3.349234 2.061067 35 H 4.397440 4.980271 6.914900 2.501695 5.187877 36 H 4.821219 3.973550 5.436999 3.109109 5.134314 37 H 3.894873 4.690123 7.066005 3.832068 5.915816 38 H 5.159942 4.537406 6.326978 0.973331 2.547002 39 H 6.416316 4.488973 4.495267 2.346424 3.915080 40 H 6.945653 2.580626 2.607604 5.831931 4.984153 41 H 8.321791 5.190506 2.589462 4.773546 5.430029 42 H 5.669812 2.958644 5.834490 4.872437 2.128915 43 H 2.452486 6.809012 11.083066 6.082779 6.621417 44 H 7.964784 5.990645 6.595625 4.684774 3.126946 45 H 4.427669 8.699800 12.636817 6.990896 8.064027 46 H 4.900800 7.421525 10.094466 3.914646 6.097375 47 H 6.778662 10.862152 14.497750 8.467743 9.786919 48 H 7.115443 9.888881 12.361816 6.193088 8.263575 6 7 8 9 10 6 N 0.000000 7 N 5.219749 0.000000 8 N 7.042093 2.254249 0.000000 9 N 7.613454 10.939183 13.027072 0.000000 10 C 3.209975 2.970119 4.411996 10.365826 0.000000 11 C 2.487135 4.469427 5.834308 10.043275 1.555770 12 C 3.581032 2.426867 3.601458 10.440376 1.547696 13 C 4.646241 3.295216 4.151530 11.791669 1.531797 14 C 2.990731 5.401140 6.896884 10.057717 2.546040 15 C 1.295568 4.944878 6.472723 8.867892 2.533826 16 C 5.512213 4.080323 4.239059 12.904004 2.561977 17 C 5.450278 3.625324 4.532046 12.157362 2.550763 18 C 1.380407 6.091771 7.842427 6.862883 4.402050 19 C 6.838120 4.971745 4.699961 14.195388 3.854831 20 C 6.787461 4.593953 4.967246 13.508898 3.841881 21 C 6.092480 2.198801 1.321991 12.494347 3.526322 22 C 2.315317 6.488862 7.938743 7.763512 4.758421 23 C 7.360701 5.161054 5.025339 14.443275 4.321192 24 C 2.459640 6.863830 8.777044 5.388012 5.521772 25 C 6.526683 1.322102 1.355286 12.090009 4.072607 26 C 3.738949 8.063307 9.888806 4.831451 6.811549 27 C 2.839512 6.681141 8.776567 4.833390 5.579591 28 C 4.876649 8.952157 10.866484 3.508777 7.915608 29 C 4.223790 7.725822 9.861730 3.509797 6.879840 30 C 5.069495 8.800659 10.853541 2.596070 7.944426 31 C 6.473674 9.958465 12.036933 1.157859 9.274119 32 H 3.328333 4.935345 5.914358 10.939698 2.141182 33 H 3.021896 2.719787 4.205530 9.465279 2.158580 34 H 3.983185 3.302077 3.914869 11.045223 2.200462 35 H 2.745694 5.332772 7.092719 9.261802 2.808153 36 H 4.029902 5.488404 6.788964 11.017031 2.767012 37 H 3.216597 6.408047 7.849750 10.085590 3.494074 38 H 3.793336 2.056057 4.155126 9.725354 1.936520 39 H 5.212221 3.584626 4.916260 11.443644 2.722621 40 H 7.580835 5.773846 5.178995 15.045218 4.715652 41 H 7.524693 5.210698 5.614669 13.910550 4.717539 42 H 6.390512 3.226154 2.154151 13.049862 3.916060 43 H 3.357917 7.318847 8.664975 7.727035 5.768921 44 H 7.261564 2.101834 2.150317 12.339788 4.910944 45 H 4.091761 8.458448 10.125670 5.636079 7.098660 46 H 2.465322 5.913267 8.071585 5.653778 4.793312 47 H 5.842037 9.910761 11.762720 3.486958 8.898077 48 H 4.859236 7.871170 10.070619 3.488244 7.212934 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901054 3.063778 0.000000 15 C 1.507279 2.885028 3.859986 2.489016 0.000000 16 C 3.168957 3.064412 1.393396 3.851134 4.491658 17 C 3.545277 3.662696 1.395439 3.581496 4.887161 18 C 3.670316 4.413649 5.877777 4.268767 2.216169 19 C 4.441952 4.372846 2.449436 4.864480 5.826603 20 C 4.719824 4.818155 2.436562 4.643402 6.142646 21 C 4.797971 2.528503 3.431351 6.004345 5.389256 22 C 3.914220 4.497977 6.158664 4.777200 2.434920 23 C 5.055961 5.075967 2.789396 5.168408 6.510608 24 C 4.938171 5.557770 7.015996 5.309524 3.584436 25 C 5.598202 3.472858 4.011143 6.515066 6.178062 26 C 6.158345 6.705494 8.314006 6.566635 4.720263 27 C 5.220266 5.804085 7.018264 5.359188 4.124496 28 C 7.352373 7.842436 9.418114 7.639628 5.970765 29 C 6.583373 7.084661 8.291879 6.625577 5.510190 30 C 7.534128 8.007030 9.407920 7.664499 6.299916 31 C 8.917970 9.344228 10.716226 8.976310 7.720203 32 H 1.095212 2.810894 2.639346 2.160473 2.117563 33 H 2.858856 1.092818 3.454753 4.184324 2.638503 34 H 2.721007 1.089966 2.898342 4.204259 3.024643 35 H 2.159029 4.166129 3.517002 1.090422 2.733233 36 H 2.170125 4.240025 2.695082 1.092390 3.442962 37 H 2.162588 4.697375 4.012193 1.092042 2.723504 38 H 3.226432 2.446557 2.690518 3.761481 3.748613 39 H 3.728867 3.918106 2.132587 3.568123 4.905851 40 H 5.161323 5.044253 3.425975 5.658806 6.477109 41 H 5.600209 5.738211 3.423518 5.337433 6.997303 42 H 4.941271 2.861602 3.750829 6.231794 5.522249 43 H 4.949315 5.355849 7.154963 5.826335 3.494614 44 H 6.457985 4.455883 4.798665 7.242046 7.036868 45 H 6.334385 6.879580 8.581739 6.861434 4.839877 46 H 4.573017 5.191755 6.164971 4.615534 3.722037 47 H 8.290730 8.752566 10.406934 8.609112 6.866843 48 H 7.054407 7.520011 8.542399 6.965646 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629594 6.767124 0.000000 19 C 1.383788 2.789286 7.987247 0.000000 20 C 2.755617 1.391965 8.106086 2.427626 0.000000 21 C 3.398123 4.190206 6.857579 4.126837 4.810270 22 C 6.645753 7.245276 1.368252 8.000837 8.518336 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905312 7.744991 1.475048 9.253369 9.116278 25 C 4.530521 4.160761 7.376269 5.128558 4.793551 26 C 9.120751 9.105978 2.508358 10.482711 10.472964 27 C 8.091309 7.513272 2.483405 9.388927 8.886499 28 C 10.315670 10.099421 3.779040 11.669344 11.478149 29 C 9.414273 8.684320 3.762842 10.693716 10.045162 30 C 10.446913 9.911030 4.266837 11.764986 11.284585 31 C 11.800702 11.136587 5.705031 13.103481 12.499010 32 H 2.764793 3.838778 4.315548 3.982454 4.802756 33 H 4.122619 4.471436 3.646405 5.449180 5.723258 34 H 2.942620 4.212120 4.664358 4.231377 5.212356 35 H 4.562674 3.779954 4.065106 5.580942 4.942149 36 H 3.396559 2.952239 5.333819 4.171874 3.800947 37 H 4.583015 4.585394 4.292705 5.540183 5.537586 38 H 3.965329 2.860460 4.912203 5.016829 4.174278 39 H 3.354144 1.083668 6.547042 3.872909 2.149220 40 H 2.153703 3.871879 8.651166 1.082637 3.412787 41 H 3.838627 2.167530 8.870413 3.399835 1.083183 42 H 3.330099 4.696306 7.080713 3.993490 5.207746 43 H 7.560507 8.280078 2.212981 8.906821 9.541342 44 H 5.404997 4.680729 8.118818 5.875283 5.197060 45 H 9.245235 9.498285 2.735604 10.610037 10.839686 46 H 7.320707 6.546641 2.670844 8.573782 7.909258 47 H 11.252738 11.133500 4.656008 12.615149 12.510774 48 H 9.752988 8.767690 4.633069 10.977093 10.094096 21 22 23 24 25 21 C 0.000000 22 C 6.826660 0.000000 23 C 4.758968 8.821420 0.000000 24 C 7.918244 2.537392 9.766435 0.000000 25 C 2.090236 7.695706 5.221105 8.150209 0.000000 26 C 9.003372 3.025038 11.070241 1.401045 9.316760 27 C 8.078601 3.766070 9.710871 1.400616 7.961535 28 C 10.076519 4.406672 12.172461 2.421670 10.187115 29 C 9.257064 4.947779 10.945538 2.421381 8.959837 30 C 10.190579 5.204643 12.115775 2.791943 10.024443 31 C 11.451364 6.618711 13.392893 4.230154 11.141280 32 H 4.771650 4.231919 4.832363 5.696925 5.925477 33 H 3.247455 3.810817 6.103121 4.674000 3.887820 34 H 2.644017 4.430038 5.190933 5.953040 4.134142 35 H 6.319826 4.864815 5.706889 4.855057 6.508479 36 H 5.987937 5.799209 4.310911 6.371325 6.459730 37 H 6.876807 4.681374 5.933977 5.332512 7.535323 38 H 3.771943 5.618747 5.064291 5.613411 3.253634 39 H 4.686752 7.215965 3.373129 7.353759 4.248616 40 H 4.576633 8.516319 2.162656 9.981165 5.824616 41 H 5.648976 9.387085 2.140922 9.782578 5.311074 42 H 1.081176 6.848191 4.882698 8.255991 3.151150 43 H 7.545262 1.079838 9.791168 2.941991 8.480705 44 H 3.134362 8.546851 5.754868 8.764157 1.080414 45 H 9.151790 2.730057 11.315512 2.161485 9.687370 46 H 7.431194 4.028044 8.798799 2.145881 7.197836 47 H 10.952666 5.071802 13.167738 3.406368 11.125389 48 H 9.584104 5.889875 11.097352 3.406282 9.060901 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806696 6.148994 8.075953 7.527909 8.390402 33 H 5.777870 4.945394 6.873948 6.188610 7.049759 34 H 6.985830 6.416525 8.216202 7.736889 8.546374 35 H 6.174877 4.652197 7.114078 5.834931 6.967778 36 H 7.647688 6.341394 8.703446 7.575812 8.671482 37 H 6.463109 5.534443 7.556009 6.774791 7.691195 38 H 6.953322 5.251494 7.813106 6.339530 7.545563 39 H 8.744629 6.942989 9.630137 8.022086 9.308758 40 H 11.152250 10.223581 12.387293 11.555195 12.571289 41 H 11.163642 9.422902 12.095386 10.502758 11.794626 42 H 9.271299 8.578434 10.424474 9.811914 10.669334 43 H 2.918960 4.303479 4.249726 5.302149 5.278852 44 H 9.937200 8.431403 10.706501 9.320310 10.423679 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374569 3.334598 0.000000 34 H 9.924534 2.566974 1.782948 0.000000 35 H 8.216353 3.061723 4.256670 4.694779 0.000000 36 H 9.955440 2.505352 4.743361 4.526526 1.777876 37 H 9.003792 2.489529 4.906081 4.832812 1.774882 38 H 8.724934 4.038435 2.560084 3.504354 3.444073 39 H 10.465604 4.291179 4.512847 4.671383 3.443183 40 H 13.936271 4.519380 6.127593 4.697636 6.468626 41 H 12.945112 5.776043 6.578453 6.220289 5.492435 42 H 11.977042 4.679798 3.639191 2.536347 6.705839 43 H 6.621319 5.168727 4.626616 5.191920 5.927374 44 H 11.452041 6.865457 4.777053 5.185849 7.122936 45 H 4.587884 6.828327 5.988067 6.993197 6.630777 46 H 4.602632 5.585737 4.437702 5.914297 3.810985 47 H 2.673017 8.952830 7.771471 9.058262 8.129084 48 H 2.673021 8.063411 6.671914 8.275777 6.063592 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955971 4.797241 0.000000 39 H 3.077626 4.621772 2.399855 0.000000 40 H 4.995285 6.212450 5.991673 4.955479 0.000000 41 H 4.453614 6.224427 4.735073 2.503623 4.296628 42 H 6.210664 6.993547 4.582508 5.349908 4.206009 43 H 6.844195 5.659196 6.596707 8.270914 9.355835 44 H 7.145238 8.296227 3.771424 4.611080 6.599769 45 H 7.949014 6.662791 7.476509 9.249026 11.191695 46 H 5.522675 4.943141 4.327211 5.919774 9.460113 47 H 9.684736 8.462096 8.848632 10.690273 13.296004 48 H 7.829900 7.198181 6.429648 8.000158 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132329 0.000000 43 H 10.429061 7.498140 0.000000 44 H 5.515665 4.167306 9.335119 0.000000 45 H 11.601643 9.297608 2.271433 10.387104 0.000000 46 H 8.400211 7.998501 4.771066 7.636418 4.294261 47 H 13.148877 11.253846 4.707474 11.655098 2.462725 48 H 10.447379 10.229904 6.321812 9.306469 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618527 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4456495384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1293 583. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000571 -0.000003114 -0.000001907 2 9 0.000000282 -0.000002398 -0.000000660 3 9 -0.000000056 0.000001258 -0.000000273 4 8 -0.000000291 0.000001441 0.000000584 5 7 0.000000235 -0.000001083 0.000003154 6 7 -0.000000045 0.000000056 -0.000001427 7 7 -0.000000305 0.000000191 0.000003592 8 7 -0.000000257 -0.000001648 0.000004551 9 7 -0.000000339 0.000002749 0.000000140 10 6 -0.000000028 0.000000028 -0.000000076 11 6 0.000000168 -0.000000403 -0.000001702 12 6 -0.000000087 -0.000001518 0.000001127 13 6 -0.000000117 0.000000351 0.000000125 14 6 0.000000102 0.000000954 -0.000002847 15 6 0.000000146 -0.000001152 -0.000001511 16 6 0.000000109 -0.000000824 -0.000000374 17 6 -0.000000118 0.000001847 0.000000264 18 6 0.000000114 -0.000001104 -0.000001035 19 6 0.000000239 -0.000000602 -0.000000368 20 6 -0.000000183 0.000002234 0.000000079 21 6 -0.000000270 -0.000001817 0.000003285 22 6 0.000000298 -0.000002950 -0.000001540 23 6 -0.000000249 0.000000919 -0.000000266 24 6 0.000000157 -0.000000327 -0.000000981 25 6 -0.000000237 0.000000407 0.000005045 26 6 0.000000425 -0.000000997 -0.000001208 27 6 -0.000000026 0.000001296 -0.000000752 28 6 0.000000030 -0.000000209 -0.000001229 29 6 0.000000125 0.000002042 -0.000000086 30 6 -0.000000039 0.000001313 -0.000000458 31 6 -0.000000353 0.000001987 -0.000000028 32 1 0.000000228 -0.000001409 -0.000002084 33 1 0.000000100 -0.000001416 0.000001449 34 1 0.000000227 -0.000002550 0.000000834 35 1 -0.000000033 0.000001997 -0.000002362 36 1 0.000000052 0.000001468 -0.000002900 37 1 0.000000198 0.000000656 -0.000004030 38 1 -0.000000198 0.000001535 0.000001792 39 1 -0.000000292 0.000002879 0.000000426 40 1 0.000000163 -0.000001597 -0.000000737 41 1 -0.000000348 0.000003436 0.000000280 42 1 0.000000163 -0.000003109 0.000002927 43 1 0.000000428 -0.000003744 -0.000001678 44 1 -0.000000455 0.000001004 0.000005758 45 1 0.000000274 -0.000002312 -0.000001658 46 1 -0.000000249 0.000001864 -0.000000325 47 1 0.000000091 -0.000000901 -0.000001163 48 1 -0.000000351 0.000003276 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000092 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= 4.82D-11 DEPred=-4.20D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.36384220D-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: 0.29876 0.70124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 -0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 -0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 0.00000 1.87655 A3 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 -0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 -0.00000 0.00000 0.00000 1.92031 A19 1.91297 -0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 0.00000 -0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 -0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A36 1.98868 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0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 -0.00000 0.00000 -0.00000 0.00000 2.25125 A60 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 -0.00000 0.00000 2.10503 A73 2.07586 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.678146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751446 -1.560123 2.612004 2 9 0 -3.552207 -0.911049 1.745658 3 9 0 -6.943077 -0.983044 -1.477803 4 8 0 -0.785011 0.298133 -1.230232 5 7 0 -2.192987 2.003641 0.779014 6 7 0 1.566532 -1.041456 0.239805 7 7 0 -1.985881 2.739939 -0.332044 8 7 0 -3.815937 3.469118 0.763780 9 7 0 8.688780 0.796576 -1.724855 10 6 0 -1.505402 -0.183546 -0.122293 11 6 0 -0.868995 -1.543431 0.285282 12 6 0 -1.379016 0.831670 1.039052 13 6 0 -2.976902 -0.398788 -0.489389 14 6 0 -0.780940 -2.493036 -0.912061 15 6 0 0.495678 -1.356662 0.897387 16 6 0 -3.934027 -0.757222 0.457707 17 6 0 -3.423585 -0.245650 -1.802504 18 6 0 2.664844 -0.936498 1.069394 19 6 0 -5.270648 -0.959334 0.161963 20 6 0 -4.756605 -0.439909 -2.153060 21 6 0 -3.293471 2.441139 1.410269 22 6 0 2.410082 -1.179596 2.391557 23 6 0 -5.655599 -0.793381 -1.159919 24 6 0 3.969121 -0.574429 0.483276 25 6 0 -2.982709 3.607693 -0.296091 26 6 0 5.153929 -0.668060 1.225159 27 6 0 4.027197 -0.127063 -0.842702 28 6 0 6.370077 -0.314319 0.662830 29 6 0 5.239214 0.227657 -1.415832 30 6 0 6.414217 0.135999 -0.662039 31 6 0 7.674198 0.501949 -1.251087 32 1 0 -1.523721 -1.975478 1.049585 33 1 0 -0.333123 1.138589 1.117538 34 1 0 -1.706394 0.406851 1.987935 35 1 0 -0.117199 -2.072666 -1.668207 36 1 0 -1.769026 -2.648664 -1.351132 37 1 0 -0.384578 -3.459317 -0.593073 38 1 0 -1.019292 1.235608 -1.346959 39 1 0 -2.698142 0.024355 -2.560902 40 1 0 -5.980146 -1.232975 0.932570 41 1 0 -5.100880 -0.322009 -3.173284 42 1 0 -3.660531 1.989046 2.321214 43 1 0 3.088542 -1.148500 3.231065 44 1 0 -3.105054 4.364413 -1.057471 45 1 0 5.132282 -1.031787 2.246767 46 1 0 3.108901 -0.059924 -1.414120 47 1 0 7.285553 -0.389851 1.238625 48 1 0 5.282087 0.576207 -2.441603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437712 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536143 4.239743 6.294798 0.000000 5 N 4.972921 3.358169 6.047881 2.988013 0.000000 6 N 2.561387 5.337236 8.681419 3.079815 4.867992 7 N 5.886502 4.483296 6.304535 2.865528 1.348881 8 N 7.040610 4.496610 5.884339 4.818479 2.186739 9 N 9.346852 12.837531 15.734771 9.499779 11.231171 10 C 3.803250 2.864946 5.660822 1.406594 2.463516 11 C 2.835444 3.119653 6.349564 2.386460 3.818172 12 C 3.568434 2.873869 6.370755 2.405650 1.450408 13 C 4.986774 2.364069 4.129026 2.416389 2.827549 14 C 3.954437 4.152840 6.369621 2.809248 5.007366 15 C 1.745486 4.159749 7.817685 2.984171 4.305179 16 C 5.219128 1.352134 3.584909 3.725482 3.279760 17 C 6.216640 3.612307 3.610541 2.754137 3.638395 18 C 2.535675 6.253776 9.939946 4.325979 5.685706 19 C 6.529109 2.337405 2.342309 4.862136 4.316477 20 C 7.368808 4.107621 2.351941 4.143655 4.597840 21 C 5.815120 3.378845 5.778028 4.225765 1.341996 22 C 1.715946 6.003182 10.123841 5.050708 5.824219 23 C 7.474324 3.588939 1.339634 4.991891 4.855149 24 C 3.982023 7.633957 11.094542 5.128279 6.686215 25 C 7.007657 4.991202 6.177040 4.081137 2.086264 26 C 4.701167 8.725065 12.399305 6.498729 7.830338 27 C 4.971840 8.047460 11.021931 4.846474 6.772041 28 C 6.076209 9.999016 13.500724 7.426578 8.872006 29 C 6.289648 9.411735 12.242460 6.027495 7.950413 30 C 6.757452 10.306451 13.428888 7.223435 8.924611 31 C 8.191466 11.705094 14.694262 8.461690 10.185172 32 H 2.791068 2.394219 6.061520 3.303417 4.044071 33 H 3.269979 3.867565 7.411384 2.534283 2.078943 34 H 3.209272 2.280918 6.431640 3.349233 2.061067 35 H 4.397437 4.980273 6.914921 2.501696 5.187877 36 H 4.821218 3.973557 5.437016 3.109102 5.134317 37 H 3.894870 4.690118 7.066015 3.832069 5.915816 38 H 5.159944 4.537409 6.326987 0.973331 2.546998 39 H 6.416322 4.488972 4.495267 2.346425 3.915073 40 H 6.945635 2.580627 2.607604 5.831932 4.984158 41 H 8.321791 5.190506 2.589462 4.773547 5.430024 42 H 5.669806 2.958640 5.834463 4.872430 2.128915 43 H 2.452486 6.808991 11.083058 6.082790 6.621411 44 H 7.964783 5.990658 6.595635 4.684771 3.126946 45 H 4.427670 8.699772 12.636814 6.990891 8.063974 46 H 4.900802 7.421521 10.094477 3.914661 6.097389 47 H 6.778662 10.862126 14.497750 8.467738 9.786867 48 H 7.115444 9.888874 12.361828 6.193095 8.263575 6 7 8 9 10 6 N 0.000000 7 N 5.219732 0.000000 8 N 7.042074 2.254249 0.000000 9 N 7.613453 10.939148 13.027039 0.000000 10 C 3.209970 2.970121 4.411990 10.365818 0.000000 11 C 2.487135 4.469428 5.834302 10.043274 1.555770 12 C 3.581012 2.426867 3.601457 10.440351 1.547695 13 C 4.646240 3.295222 4.151519 11.791667 1.531797 14 C 2.990737 5.401142 6.896879 10.057722 2.546041 15 C 1.295568 4.944874 6.472715 8.867892 2.533826 16 C 5.512206 4.080333 4.239054 12.903996 2.561976 17 C 5.450285 3.625326 4.532026 12.157370 2.550763 18 C 1.380407 6.091754 7.842409 6.862884 4.402046 19 C 6.838116 4.971756 4.699953 14.195384 3.854831 20 C 6.787468 4.593958 4.967223 13.508909 3.841881 21 C 6.092461 2.198801 1.321991 12.494315 3.526316 22 C 2.315317 6.488856 7.938735 7.763514 4.758422 23 C 7.360703 5.161062 5.025323 14.443280 4.321192 24 C 2.459640 6.863806 8.777020 5.388012 5.521767 25 C 6.526666 1.322102 1.355286 12.089971 4.072607 26 C 3.738952 8.063264 9.888762 4.831451 6.811540 27 C 2.839509 6.681136 8.776563 4.833390 5.579591 28 C 4.876651 8.952111 10.866438 3.508777 7.915598 29 C 4.223787 7.725811 9.861721 3.509796 6.879838 30 C 5.069495 8.800628 10.853511 2.596069 7.944420 31 C 6.473674 9.958432 12.036901 1.157859 9.274112 32 H 3.328334 4.935347 5.914353 10.939697 2.141181 33 H 3.021870 2.719783 4.205533 9.465247 2.158579 34 H 3.983164 3.302077 3.914870 11.045195 2.200461 35 H 2.745698 5.332774 7.092715 9.261805 2.808155 36 H 4.029906 5.488408 6.788959 11.017034 2.767011 37 H 3.216609 6.408049 7.849745 10.085603 3.494075 38 H 3.793327 2.056054 4.155119 9.725339 1.936520 39 H 5.212232 3.584623 4.916235 11.443657 2.722621 40 H 7.580827 5.773859 5.178993 15.045211 4.715651 41 H 7.524704 5.210700 5.614642 13.910568 4.717540 42 H 6.390492 3.226154 2.154150 13.049833 3.916052 43 H 3.357917 7.318844 8.664971 7.727039 5.768923 44 H 7.261547 2.101835 2.150317 12.339748 4.910944 45 H 4.091768 8.458394 10.125612 5.636078 7.098649 46 H 2.465314 5.913284 8.071603 5.653777 4.793317 47 H 5.842040 9.910705 11.762662 3.486958 8.898065 48 H 4.859231 7.871171 10.070623 3.488244 7.212935 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520634 2.530494 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168954 3.064412 1.393396 3.851139 4.491652 17 C 3.545281 3.662694 1.395439 3.581509 4.887166 18 C 3.670316 4.413631 5.877775 4.268771 2.216169 19 C 4.441950 4.372846 2.449436 4.864488 5.826597 20 C 4.719828 4.818153 2.436562 4.643417 6.142649 21 C 4.797965 2.528503 3.431340 6.004341 5.389248 22 C 3.914220 4.497969 6.158661 4.777200 2.434920 23 C 5.055962 5.075966 2.789396 5.168420 6.510608 24 C 4.938172 5.557749 7.015994 5.309529 3.584436 25 C 5.598201 3.472858 4.011146 6.515068 6.178057 26 C 6.158349 6.705460 8.314000 6.566652 4.720265 27 C 5.220263 5.804076 7.018267 5.359181 4.124494 28 C 7.352375 7.842402 9.418108 7.639642 5.970767 29 C 6.583370 7.084649 8.291881 6.625572 5.510189 30 C 7.534128 8.007006 9.407919 7.664504 6.299917 31 C 8.917969 9.344204 10.716224 8.976316 7.720203 32 H 1.095212 2.810895 2.639342 2.160474 2.117563 33 H 2.858853 1.092818 3.454752 4.184318 2.638495 34 H 2.721005 1.089966 2.898341 4.204259 3.024631 35 H 2.159029 4.166126 3.517013 1.090422 2.733232 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697373 4.012198 1.092042 2.723506 38 H 3.226432 2.446553 2.690524 3.761481 3.748612 39 H 3.728873 3.918102 2.132587 3.568137 4.905860 40 H 5.161320 5.044254 3.425975 5.658813 6.477101 41 H 5.600214 5.738208 3.423518 5.337450 6.997310 42 H 4.941264 2.861603 3.750812 6.231788 5.522239 43 H 4.949314 5.355844 7.154960 5.826334 3.494614 44 H 6.457985 4.455883 4.798669 7.242049 7.036864 45 H 6.334393 6.879538 8.581731 6.861460 4.839882 46 H 4.573009 5.191762 6.164978 4.615513 3.722032 47 H 8.290734 8.752525 10.406926 8.609132 6.866845 48 H 7.054401 7.520007 8.542403 6.965633 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767130 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398117 4.190188 6.857561 4.126828 4.810250 22 C 6.645742 7.245280 1.368252 8.000826 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905303 7.744998 1.475048 9.253363 9.116285 25 C 4.530530 4.160758 7.376251 5.128569 4.793550 26 C 9.120738 9.105983 2.508359 10.482701 10.472970 27 C 8.091307 7.513284 2.483405 9.388927 8.886511 28 C 10.315658 10.099426 3.779041 11.669335 11.478155 29 C 9.414270 8.684331 3.762843 10.693717 10.045175 30 C 10.446905 9.911038 4.266838 11.764982 11.284595 31 C 11.800694 11.136595 5.705032 13.103477 12.499021 32 H 2.764786 3.838776 4.315548 3.982447 4.802754 33 H 4.122619 4.471434 3.646383 5.449180 5.723256 34 H 2.942621 4.212118 4.664336 4.231377 5.212354 35 H 4.562683 3.779975 4.065108 5.580955 4.942172 36 H 3.396569 2.952251 5.333823 4.171888 3.800963 37 H 4.583017 4.585406 4.292714 5.540187 5.537598 38 H 3.965334 2.860467 4.912196 5.016836 4.174286 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330083 4.696282 7.080694 3.993469 5.207718 43 H 7.560495 8.280082 2.212982 8.906808 9.541343 44 H 5.405008 4.680728 8.118802 5.875296 5.197062 45 H 9.245219 9.498288 2.735605 10.610024 10.839690 46 H 7.320710 6.546656 2.670844 8.573786 7.909273 47 H 11.252723 11.133503 4.656008 12.615137 12.510779 48 H 9.752988 8.767703 4.633069 10.977096 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.826651 0.000000 23 C 4.758953 8.821415 0.000000 24 C 7.918220 2.537393 9.766436 0.000000 25 C 2.090236 7.695699 5.221110 8.150184 0.000000 26 C 9.003329 3.025036 11.070239 1.401045 9.316713 27 C 8.078596 3.766074 9.710878 1.400617 7.961530 28 C 10.076476 4.406672 12.172461 2.421670 10.187066 29 C 9.257054 4.947783 10.945545 2.421382 8.959825 30 C 10.190551 5.204645 12.115779 2.791943 10.024410 31 C 11.451333 6.618713 13.392897 4.230154 11.141245 32 H 4.771647 4.231917 4.832357 5.696926 5.925478 33 H 3.247459 3.810811 6.103120 4.673973 3.887818 34 H 2.644019 4.430022 5.190931 5.953014 4.134144 35 H 6.319822 4.864813 5.706908 4.855060 6.508481 36 H 5.987935 5.799209 4.310927 6.371329 6.459733 37 H 6.876803 4.681375 5.933986 5.332524 7.535325 38 H 3.771936 5.618747 5.064299 5.613400 3.253631 39 H 4.686732 7.215976 3.373129 7.353772 4.248607 40 H 4.576628 8.516303 2.162656 9.981155 5.824629 41 H 5.648953 9.387090 2.140922 9.782590 5.311069 42 H 1.081176 6.848181 4.882672 8.255968 3.151150 43 H 7.545256 1.079838 9.791162 2.941993 8.480701 44 H 3.134362 8.546845 5.754878 8.764132 1.080414 45 H 9.151735 2.730052 11.315508 2.161486 9.687310 46 H 7.431208 4.028049 8.798809 2.145881 7.197855 47 H 10.952612 5.071801 13.167736 3.406368 11.125328 48 H 9.584105 5.889879 11.097363 3.406282 9.060904 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721891 3.723312 2.455627 2.455917 1.438211 32 H 6.806701 6.148990 8.075957 7.527906 8.390403 33 H 5.777828 4.945382 6.873906 6.188594 7.049729 34 H 6.985791 6.416512 8.216165 7.736873 8.546347 35 H 6.174891 4.652187 7.114090 5.834924 6.967781 36 H 7.647704 6.341385 8.703459 7.575806 8.671486 37 H 6.463138 5.534437 7.556036 6.774788 7.691208 38 H 6.953302 5.251495 7.813085 6.339527 7.545549 39 H 8.744640 6.943005 9.630148 8.022103 9.308772 40 H 11.152235 10.223577 12.387279 11.555192 12.571281 41 H 11.163654 9.422919 12.095399 10.502776 11.794642 42 H 9.271259 8.578429 10.424434 9.811904 10.669308 43 H 2.918956 4.303486 4.249725 5.302156 5.278856 44 H 9.937152 8.431399 10.706450 9.320299 10.423645 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374538 3.334600 0.000000 34 H 9.924506 2.566976 1.782948 0.000000 35 H 8.216356 3.061723 4.256661 4.694776 0.000000 36 H 9.955443 2.505353 4.743357 4.526529 1.777876 37 H 9.003805 2.489528 4.906076 4.832811 1.774882 38 H 8.724920 4.038434 2.560076 3.504350 3.444075 39 H 10.465618 4.291179 4.512844 4.671380 3.443206 40 H 13.936263 4.519372 6.127593 4.697636 6.468637 41 H 12.945129 5.776041 6.578451 6.220286 5.492461 42 H 11.977014 4.679792 3.639198 2.536349 6.705833 43 H 6.621323 5.168725 4.626615 5.191907 5.927371 44 H 11.452004 6.865459 4.777050 5.185851 7.122940 45 H 4.587883 6.828336 5.988016 6.993151 6.630800 46 H 4.602632 5.585730 4.437708 5.914298 3.810959 47 H 2.673017 8.952835 7.771423 9.058217 8.129101 48 H 2.673021 8.063406 6.671906 8.275768 6.063576 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077635 4.621786 2.399860 0.000000 40 H 4.995298 6.212452 5.991680 4.955479 0.000000 41 H 4.453630 6.224443 4.735081 2.503623 4.296628 42 H 6.210659 6.993540 4.582500 5.349885 4.205992 43 H 6.844193 5.659194 6.596710 8.270924 9.355817 44 H 7.145241 8.296229 3.771422 4.611072 6.599786 45 H 7.949038 6.662833 7.476484 9.249036 11.191677 46 H 5.522654 4.943115 4.327227 5.919794 9.460115 47 H 9.684755 8.462131 8.848606 10.690283 13.295988 48 H 7.829886 7.198167 6.429652 8.000177 11.895212 41 42 43 44 45 41 H 0.000000 42 H 6.132300 0.000000 43 H 10.429066 7.498133 0.000000 44 H 5.515664 4.167306 9.335116 0.000000 45 H 11.601653 9.297555 2.271418 10.387044 0.000000 46 H 8.400229 7.998513 4.771075 7.636439 4.294261 47 H 13.148889 11.253795 4.707470 11.655033 2.462724 48 H 10.447399 10.229905 6.321821 9.306474 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465830035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000000 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3356 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1707. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2277 86. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000537 -0.000003723 -0.000001896 2 9 0.000000240 -0.000002391 -0.000000468 3 9 -0.000000029 0.000001214 -0.000000277 4 8 -0.000000321 0.000001305 0.000000503 5 7 -0.000000081 -0.000000989 0.000002702 6 7 0.000000348 -0.000000526 -0.000001332 7 7 0.000000163 0.000000852 0.000004324 8 7 0.000000251 -0.000000500 0.000005358 9 7 -0.000000184 0.000002729 0.000000058 10 6 0.000000025 -0.000000002 0.000000063 11 6 0.000000130 -0.000000509 -0.000001661 12 6 -0.000000064 -0.000001284 0.000001360 13 6 0.000000185 0.000000349 -0.000000206 14 6 0.000000102 0.000001108 -0.000002782 15 6 -0.000000029 -0.000000509 -0.000001494 16 6 0.000000005 -0.000000914 -0.000000445 17 6 -0.000000157 0.000001900 0.000000275 18 6 0.000000316 -0.000001218 -0.000001436 19 6 0.000000096 -0.000000620 -0.000000397 20 6 -0.000000197 0.000002193 0.000000173 21 6 -0.000000318 -0.000002454 0.000003166 22 6 0.000000300 -0.000002285 -0.000001659 23 6 -0.000000127 0.000001017 -0.000000285 24 6 0.000000043 -0.000000332 -0.000001049 25 6 -0.000000881 -0.000000859 0.000003991 26 6 -0.000000028 -0.000001168 -0.000001318 27 6 -0.000000109 0.000001272 -0.000000267 28 6 0.000000141 -0.000000375 -0.000000809 29 6 -0.000000392 0.000002110 -0.000000284 30 6 -0.000000098 0.000001275 -0.000000487 31 6 -0.000000104 0.000002141 -0.000000137 32 1 0.000000317 -0.000001444 -0.000002160 33 1 0.000000006 -0.000001427 0.000001537 34 1 0.000000184 -0.000002495 0.000000808 35 1 -0.000000038 0.000001996 -0.000002397 36 1 0.000000028 0.000001498 -0.000002908 37 1 0.000000187 0.000000657 -0.000004033 38 1 -0.000000254 0.000001503 0.000001673 39 1 -0.000000284 0.000002866 0.000000441 40 1 0.000000180 -0.000001603 -0.000000729 41 1 -0.000000335 0.000003423 0.000000303 42 1 0.000000111 -0.000003119 0.000002971 43 1 0.000000436 -0.000003689 -0.000001586 44 1 -0.000000433 0.000001070 0.000005783 45 1 0.000000348 -0.000002355 -0.000001720 46 1 -0.000000116 0.000001939 -0.000000299 47 1 0.000000194 -0.000000984 -0.000001179 48 1 -0.000000296 0.000003359 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005783 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000103 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= -6.59D-11 DEPred=-6.68D-11 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.58928925D-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: 0.88067 0.11933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 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0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.827996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751455 -1.560138 2.612005 2 9 0 -3.552215 -0.911031 1.745663 3 9 0 -6.943070 -0.983051 -1.477812 4 8 0 -0.785012 0.298138 -1.230226 5 7 0 -2.192990 2.003647 0.779020 6 7 0 1.566534 -1.041455 0.239808 7 7 0 -1.985878 2.739950 -0.332033 8 7 0 -3.815953 3.469111 0.763772 9 7 0 8.688780 0.796571 -1.724863 10 6 0 -1.505402 -0.183540 -0.122287 11 6 0 -0.868994 -1.543425 0.285288 12 6 0 -1.379018 0.831677 1.039059 13 6 0 -2.976901 -0.398785 -0.489385 14 6 0 -0.780940 -2.493030 -0.912056 15 6 0 0.495680 -1.356658 0.897392 16 6 0 -3.934029 -0.757213 0.457709 17 6 0 -3.423578 -0.245656 -1.802504 18 6 0 2.664848 -0.936500 1.069395 19 6 0 -5.270649 -0.959327 0.161960 20 6 0 -4.756596 -0.439920 -2.153064 21 6 0 -3.293487 2.441132 1.410262 22 6 0 2.410088 -1.179600 2.391557 23 6 0 -5.655595 -0.793384 -1.159924 24 6 0 3.969124 -0.574431 0.483275 25 6 0 -2.982720 3.607688 -0.296096 26 6 0 5.153934 -0.668073 1.225154 27 6 0 4.027196 -0.127054 -0.842699 28 6 0 6.370081 -0.314332 0.662823 29 6 0 5.239212 0.227666 -1.415831 30 6 0 6.414218 0.135997 -0.662043 31 6 0 7.674199 0.501946 -1.251093 32 1 0 -1.523719 -1.975474 1.049591 33 1 0 -0.333125 1.138598 1.117544 34 1 0 -1.706395 0.406859 1.987942 35 1 0 -0.117200 -2.072659 -1.668203 36 1 0 -1.769026 -2.648658 -1.351126 37 1 0 -0.384578 -3.459311 -0.593069 38 1 0 -1.019294 1.235613 -1.346956 39 1 0 -2.698132 0.024343 -2.560901 40 1 0 -5.980151 -1.232962 0.932566 41 1 0 -5.100866 -0.322028 -3.173291 42 1 0 -3.660551 1.989036 2.321204 43 1 0 3.088549 -1.148507 3.231065 44 1 0 -3.105063 4.364409 -1.057475 45 1 0 5.132289 -1.031810 2.246758 46 1 0 3.108898 -0.059907 -1.414112 47 1 0 7.285559 -0.389873 1.238614 48 1 0 5.282083 0.576224 -2.441599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437732 0.000000 3 F 8.733003 4.679089 0.000000 4 O 4.536150 4.239743 6.294794 0.000000 5 N 4.972942 3.358160 6.047885 2.988015 0.000000 6 N 2.561387 5.337247 8.681417 3.079817 4.867999 7 N 5.886519 4.483291 6.304546 2.865533 1.348880 8 N 7.040634 4.496589 5.884328 4.818475 2.186739 9 N 9.346852 12.837540 15.734765 9.499781 11.231179 10 C 3.803259 2.864947 5.660822 1.406593 2.463517 11 C 2.835445 3.119662 6.349562 2.386460 3.818174 12 C 3.568452 2.873866 6.370758 2.405652 1.450408 13 C 4.986782 2.364069 4.129026 2.416387 2.827551 14 C 3.954431 4.152849 6.369613 2.809246 5.007367 15 C 1.745486 4.159760 7.817684 2.984171 4.305184 16 C 5.219142 1.352135 3.584909 3.725480 3.279757 17 C 6.216643 3.612307 3.610541 2.754132 3.638403 18 C 2.535674 6.253788 9.939946 4.325982 5.685716 19 C 6.529121 2.337405 2.342309 4.862134 4.316476 20 C 7.368812 4.107621 2.351941 4.143651 4.597848 21 C 5.815144 3.378821 5.778015 4.225760 1.341996 22 C 1.715946 6.003196 10.123844 5.050711 5.824231 23 C 7.474332 3.588939 1.339634 4.991888 4.855154 24 C 3.982023 7.633968 11.094540 5.128281 6.686224 25 C 7.007677 4.991185 6.177031 4.081133 2.086264 26 C 4.701166 8.725078 12.399304 6.498732 7.830352 27 C 4.971840 8.047466 11.021926 4.846474 6.772044 28 C 6.076208 9.999028 13.500722 7.426581 8.872019 29 C 6.289648 9.411741 12.242454 6.027494 7.950416 30 C 6.757452 10.306460 13.428883 7.223436 8.924618 31 C 8.191465 11.705103 14.694257 8.461691 10.185180 32 H 2.791068 2.394233 6.061521 3.303417 4.044074 33 H 3.270000 3.867564 7.411386 2.534285 2.078943 34 H 3.209293 2.280917 6.431646 3.349235 2.061067 35 H 4.397433 4.980280 6.914912 2.501694 5.187877 36 H 4.821214 3.973564 5.437006 3.109100 5.134316 37 H 3.894859 4.690131 7.066007 3.832067 5.915817 38 H 5.159956 4.537407 6.326983 0.973331 2.547001 39 H 6.416322 4.488973 4.495267 2.346421 3.915084 40 H 6.945651 2.580627 2.607603 5.831930 4.984155 41 H 8.321792 5.190506 2.589462 4.773543 5.430034 42 H 5.669832 2.958610 5.834446 4.872424 2.128915 43 H 2.452485 6.809006 11.083063 6.082793 6.621423 44 H 7.964802 5.990642 6.595628 4.684767 3.126946 45 H 4.427668 8.699787 12.636816 6.990896 8.063992 46 H 4.900801 7.421524 10.094470 3.914658 6.097385 47 H 6.778661 10.862139 14.497749 8.467741 9.786882 48 H 7.115444 9.888878 12.361820 6.193092 8.263573 6 7 8 9 10 6 N 0.000000 7 N 5.219738 0.000000 8 N 7.042081 2.254249 0.000000 9 N 7.613453 10.939151 13.027054 0.000000 10 C 3.209972 2.970126 4.411984 10.365820 0.000000 11 C 2.487135 4.469432 5.834298 10.043273 1.555770 12 C 3.581020 2.426866 3.601457 10.440357 1.547696 13 C 4.646240 3.295231 4.151510 11.791666 1.531796 14 C 2.990734 5.401147 6.896871 10.057719 2.546041 15 C 1.295568 4.944878 6.472718 8.867892 2.533827 16 C 5.512211 4.080336 4.239037 12.903999 2.561977 17 C 5.450280 3.625343 4.532023 12.157363 2.550762 18 C 1.380407 6.091760 7.842423 6.862884 4.402050 19 C 6.838119 4.971761 4.699935 14.195384 3.854831 20 C 6.787463 4.593975 4.967219 13.508901 3.841880 21 C 6.092469 2.198801 1.321991 12.494331 3.526309 22 C 2.315317 6.488863 7.938752 7.763514 4.758425 23 C 7.360702 5.161073 5.025311 14.443275 4.321192 24 C 2.459640 6.863811 8.777034 5.388012 5.521769 25 C 6.526671 1.322102 1.355286 12.089983 4.072602 26 C 3.738951 8.063273 9.888783 4.831451 6.811543 27 C 2.839509 6.681134 8.776568 4.833390 5.579590 28 C 4.876650 8.952119 10.866458 3.508777 7.915601 29 C 4.223787 7.725809 9.861726 3.509797 6.879838 30 C 5.069494 8.800631 10.853525 2.596070 7.944421 31 C 6.473673 9.958435 12.036916 1.157859 9.274113 32 H 3.328334 4.935352 5.914350 10.939697 2.141182 33 H 3.021879 2.719779 4.205536 9.465255 2.158579 34 H 3.983171 3.302077 3.914871 11.045201 2.200463 35 H 2.745696 5.332777 7.092707 9.261802 2.808154 36 H 4.029904 5.488412 6.788947 11.017031 2.767010 37 H 3.216605 6.408053 7.849738 10.085599 3.494075 38 H 3.793331 2.056061 4.155116 9.725342 1.936520 39 H 5.212223 3.584645 4.916239 11.443647 2.722620 40 H 7.580833 5.773860 5.178971 15.045214 4.715652 41 H 7.524696 5.210721 5.614642 13.910556 4.717538 42 H 6.390501 3.226154 2.154151 13.049851 3.916044 43 H 3.357917 7.318851 8.664991 7.727040 5.768927 44 H 7.261552 2.101834 2.150317 12.339758 4.910940 45 H 4.091766 8.458407 10.125639 5.636078 7.098654 46 H 2.465315 5.913277 8.071599 5.653778 4.793315 47 H 5.842039 9.910715 11.762687 3.486958 8.898069 48 H 4.859232 7.871165 10.070623 3.488244 7.212933 11 12 13 14 15 11 C 0.000000 12 C 2.543503 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901054 3.063781 0.000000 15 C 1.507279 2.885026 3.859986 2.489016 0.000000 16 C 3.168958 3.064412 1.393396 3.851141 4.491657 17 C 3.545275 3.662697 1.395439 3.581497 4.887161 18 C 3.670317 4.413641 5.877777 4.268769 2.216169 19 C 4.441953 4.372847 2.449437 4.864488 5.826601 20 C 4.719823 4.818157 2.436562 4.643404 6.142645 21 C 4.797961 2.528503 3.431329 6.004332 5.389251 22 C 3.914220 4.497979 6.158664 4.777197 2.434920 23 C 5.055961 5.075969 2.789396 5.168413 6.510608 24 C 4.938171 5.557756 7.015994 5.309527 3.584436 25 C 5.598197 3.472857 4.011137 6.515060 6.178059 26 C 6.158348 6.705471 8.314002 6.566647 4.720265 27 C 5.220263 5.804079 7.018265 5.359181 4.124493 28 C 7.352375 7.842412 9.418109 7.639638 5.970766 29 C 6.583370 7.084651 8.291879 6.625572 5.510188 30 C 7.534128 8.007012 9.407918 7.664502 6.299916 31 C 8.917968 9.344210 10.716223 8.976313 7.720202 32 H 1.095212 2.810898 2.639343 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184320 2.638500 34 H 2.721007 1.089966 2.898344 4.204261 3.024637 35 H 2.159029 4.166127 3.517009 1.090422 2.733231 36 H 2.170126 4.240026 2.695085 1.092390 3.442962 37 H 2.162588 4.697375 4.012195 1.092042 2.723505 38 H 3.226432 2.446555 2.690522 3.761479 3.748615 39 H 3.728865 3.918107 2.132587 3.568120 4.905852 40 H 5.161325 5.044254 3.425975 5.658815 6.477108 41 H 5.600207 5.738212 3.423518 5.337434 6.997303 42 H 4.941258 2.861602 3.750797 6.231777 5.522243 43 H 4.949314 5.355854 7.154964 5.826331 3.494614 44 H 6.457981 4.455882 4.798663 7.242041 7.036865 45 H 6.334392 6.879552 8.581734 6.861454 4.839882 46 H 4.573010 5.191759 6.164974 4.615516 3.722032 47 H 8.290733 8.752537 10.406928 8.609126 6.866845 48 H 7.054401 7.520007 8.542400 6.965634 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629592 6.767126 0.000000 19 C 1.383788 2.789286 7.987244 0.000000 20 C 2.755617 1.391965 8.106088 2.427626 0.000000 21 C 3.398098 4.190182 6.857576 4.126809 4.810243 22 C 6.645751 7.245278 1.368252 8.000834 8.518337 23 C 2.362590 2.386381 8.615110 1.386758 1.385446 24 C 7.905308 7.744993 1.475048 9.253366 9.116280 25 C 4.530516 4.160755 7.376262 5.128554 4.793547 26 C 9.120745 9.105979 2.508358 10.482706 10.472965 27 C 8.091308 7.513276 2.483405 9.388927 8.886503 28 C 10.315663 10.099421 3.779040 11.669339 11.478150 29 C 9.414271 8.684324 3.762842 10.693716 10.045166 30 C 10.446908 9.911031 4.266838 11.764983 11.284587 31 C 11.800697 11.136589 5.705032 13.103478 12.499013 32 H 2.764792 3.838773 4.315548 3.982452 4.802751 33 H 4.122619 4.471436 3.646394 5.449181 5.723258 34 H 2.942623 4.212122 4.664345 4.231380 5.212359 35 H 4.562684 3.779962 4.065106 5.580953 4.942158 36 H 3.396570 2.952236 5.333821 4.171886 3.800948 37 H 4.583020 4.585393 4.292710 5.540187 5.537585 38 H 3.965331 2.860465 4.912202 5.016832 4.174283 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651162 1.082637 3.412787 41 H 3.838627 2.167530 8.870416 3.399835 1.083183 42 H 3.330059 4.696273 7.080710 3.993444 5.207707 43 H 7.560504 8.280081 2.212982 8.906816 9.541343 44 H 5.404996 4.680729 8.118811 5.875283 5.197062 45 H 9.245227 9.498285 2.735605 10.610031 10.839687 46 H 7.320709 6.546647 2.670843 8.573784 7.909264 47 H 11.252729 11.133499 4.656008 12.615143 12.510775 48 H 9.752987 8.767694 4.633069 10.977094 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826669 0.000000 23 C 4.758939 8.821418 0.000000 24 C 7.918235 2.537393 9.766435 0.000000 25 C 2.090236 7.695712 5.221100 8.150195 0.000000 26 C 9.003351 3.025037 11.070240 1.401045 9.316731 27 C 8.078602 3.766073 9.710874 1.400616 7.961533 28 C 10.076497 4.406672 12.172460 2.421670 10.187083 29 C 9.257061 4.947782 10.945540 2.421382 8.959829 30 C 10.190566 5.204645 12.115776 2.791943 10.024421 31 C 11.451349 6.618713 13.392893 4.230154 11.141256 32 H 4.771642 4.231918 4.832358 5.696926 5.925475 33 H 3.247464 3.810822 6.103122 4.673982 3.887819 34 H 2.644020 4.430033 5.190936 5.953022 4.134143 35 H 6.319814 4.864811 5.706900 4.855058 6.508473 36 H 5.987922 5.799207 4.310918 6.371327 6.459722 37 H 6.876795 4.681371 5.933979 5.332520 7.535318 38 H 3.771933 5.618754 5.064296 5.613405 3.253627 39 H 4.686732 7.215970 3.373129 7.353764 4.248611 40 H 4.576606 8.516314 2.162656 9.981162 5.824611 41 H 5.648950 9.387087 2.140922 9.782582 5.311070 42 H 1.081176 6.848201 4.882655 8.255985 3.151150 43 H 7.545277 1.079838 9.791167 2.941993 8.480717 44 H 3.134362 8.546856 5.754870 8.764142 1.080414 45 H 9.151762 2.730053 11.315510 2.161486 9.687333 46 H 7.431206 4.028048 8.798803 2.145880 7.197849 47 H 10.952638 5.071801 13.167736 3.406368 11.125349 48 H 9.584107 5.889879 11.097356 3.406282 9.060901 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806700 6.148990 8.075956 7.527906 8.390402 33 H 5.777842 4.945385 6.873918 6.188597 7.049736 34 H 6.985803 6.416515 8.216175 7.736876 8.546353 35 H 6.174886 4.652188 7.114085 5.834924 6.967779 36 H 7.647699 6.341386 8.703455 7.575805 8.671483 37 H 6.463131 5.534438 7.556029 6.774788 7.691205 38 H 6.953309 5.251495 7.813092 6.339527 7.545553 39 H 8.744632 6.942995 9.630139 8.022092 9.308762 40 H 11.152244 10.223580 12.387286 11.555194 12.571285 41 H 11.163646 9.422908 12.095390 10.502764 11.794631 42 H 9.271283 8.578437 10.424457 9.811913 10.669325 43 H 2.918957 4.303484 4.249726 5.302155 5.278856 44 H 9.937168 8.431400 10.706466 9.320300 10.423654 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374545 3.334602 0.000000 34 H 9.924512 2.566979 1.782948 0.000000 35 H 8.216353 3.061722 4.256663 4.694778 0.000000 36 H 9.955441 2.505353 4.743358 4.526531 1.777876 37 H 9.003801 2.489528 4.906079 4.832814 1.774882 38 H 8.724923 4.038435 2.560078 3.504352 3.444072 39 H 10.465608 4.291173 4.512846 4.671384 3.443187 40 H 13.936267 4.519380 6.127594 4.697639 6.468638 41 H 12.945118 5.776037 6.578454 6.220292 5.492443 42 H 11.977032 4.679785 3.639204 2.536350 6.705823 43 H 6.621323 5.168725 4.626626 5.191917 5.927369 44 H 11.452013 6.865456 4.777050 5.185850 7.122932 45 H 4.587883 6.828335 5.988034 6.993165 6.630793 46 H 4.602632 5.585730 4.437705 5.914296 3.810963 47 H 2.673017 8.952835 7.771437 9.058230 8.129095 48 H 2.673021 8.063406 6.671906 8.275769 6.063578 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955966 4.797241 0.000000 39 H 3.077617 4.621768 2.399861 0.000000 40 H 4.995299 6.212457 5.991676 4.955479 0.000000 41 H 4.453611 6.224425 4.735079 2.503623 4.296627 42 H 6.210642 6.993531 4.582497 5.349880 4.205964 43 H 6.844192 5.659190 6.596717 8.270920 9.355829 44 H 7.145231 8.296223 3.771419 4.611080 6.599770 45 H 7.949032 6.662823 7.476494 9.249029 11.191688 46 H 5.522657 4.943120 4.327223 5.919782 9.460115 47 H 9.684749 8.462123 8.848614 10.690275 13.295996 48 H 7.829887 7.198170 6.429649 8.000165 11.895211 41 42 43 44 45 41 H 0.000000 42 H 6.132292 0.000000 43 H 10.429064 7.498158 0.000000 44 H 5.515668 4.167306 9.335130 0.000000 45 H 11.601646 9.297585 2.271421 10.387065 0.000000 46 H 8.400218 7.998512 4.771073 7.636432 4.294261 47 H 13.148880 11.253823 4.707471 11.655053 2.462724 48 H 10.447386 10.229909 6.321820 9.306469 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4461371320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000199 -0.000002345 -0.000001777 2 9 0.000000305 -0.000002456 -0.000000697 3 9 -0.000000163 0.000001265 -0.000000315 4 8 0.000000059 0.000001518 0.000000616 5 7 -0.000000007 -0.000001200 0.000002796 6 7 -0.000000104 0.000000283 -0.000001287 7 7 -0.000000864 -0.000000551 0.000002845 8 7 -0.000000790 -0.000002043 0.000004083 9 7 -0.000000339 0.000002736 0.000000175 10 6 -0.000000036 0.000000036 0.000000122 11 6 0.000000143 -0.000000373 -0.000001643 12 6 0.000000165 -0.000001540 0.000001228 13 6 -0.000000213 0.000000346 0.000000140 14 6 0.000000053 0.000000951 -0.000002861 15 6 0.000000485 -0.000001818 -0.000001716 16 6 0.000000162 -0.000000851 -0.000000245 17 6 -0.000000274 0.000001910 0.000000052 18 6 0.000000048 -0.000000966 -0.000001245 19 6 0.000000023 -0.000000634 -0.000000555 20 6 -0.000000247 0.000002263 0.000000076 21 6 0.000000306 -0.000001543 0.000003864 22 6 0.000000462 -0.000003332 -0.000001556 23 6 0.000000023 0.000000897 -0.000000123 24 6 0.000000109 -0.000000253 -0.000000992 25 6 0.000000565 0.000001198 0.000005771 26 6 0.000000306 -0.000001080 -0.000001225 27 6 -0.000000117 0.000001313 -0.000000628 28 6 0.000000024 -0.000000350 -0.000000930 29 6 -0.000000172 0.000002068 -0.000000214 30 6 -0.000000154 0.000001237 -0.000000343 31 6 0.000000015 0.000002123 -0.000000282 32 1 0.000000193 -0.000001364 -0.000002050 33 1 0.000000057 -0.000001379 0.000001533 34 1 0.000000196 -0.000002640 0.000000806 35 1 -0.000000023 0.000001992 -0.000002382 36 1 0.000000063 0.000001471 -0.000002891 37 1 0.000000195 0.000000685 -0.000004034 38 1 -0.000000254 0.000001583 0.000001790 39 1 -0.000000308 0.000002891 0.000000465 40 1 0.000000222 -0.000001623 -0.000000678 41 1 -0.000000332 0.000003460 0.000000301 42 1 0.000000081 -0.000003110 0.000002941 43 1 0.000000450 -0.000003734 -0.000001663 44 1 -0.000000506 0.000000974 0.000005737 45 1 0.000000321 -0.000002335 -0.000001729 46 1 -0.000000169 0.000001919 -0.000000319 47 1 0.000000174 -0.000000939 -0.000001157 48 1 -0.000000330 0.000003338 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005771 RMS 0.000001601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000745 RMS 0.000000129 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= 2.27D-11 DEPred=-3.83D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.32108523D-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= 2.52095623D-03 Quartic linear search produced a step of -0.66024. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 -0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 -0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 -0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 -0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 -0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 -0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 -0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 0.00000 1.91297 A20 1.88255 0.00000 -0.00000 0.00000 -0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 -0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 -0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 0.00000 1.90369 A34 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 -0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 0.00000 0.00000 2.07457 A40 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04847 A41 2.16011 0.00000 -0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 -0.00000 -0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 -0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 0.00000 -0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 0.00000 -0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 -0.00000 -0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 -0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 -0.00000 0.00000 2.12515 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 -0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 -0.00000 -0.00000 0.00000 0.00000 1.92146 A58 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A59 2.25126 -0.00000 -0.00000 0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 0.00000 2.06693 A61 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 -0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 -0.00000 0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A71 2.07753 -0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 -0.00000 0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 -0.00000 -0.00000 -0.00000 2.10339 A80 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09164 A81 2.09958 0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 -0.00000 0.00000 -0.00000 2.09261 A84 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 A85 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00632 -0.00000 -0.00001 0.00000 -0.00001 0.00632 D2 -3.13606 -0.00000 -0.00000 0.00000 0.00000 -3.13606 D3 -0.00641 0.00000 0.00001 -0.00000 0.00001 -0.00640 D4 3.12610 0.00000 0.00000 -0.00000 0.00000 3.12610 D5 -2.89204 0.00000 0.00000 -0.00000 -0.00000 -2.89204 D6 -0.81315 -0.00000 0.00000 -0.00000 -0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 -0.00000 -0.00000 1.30980 D8 3.02886 0.00000 0.00001 0.00001 0.00002 3.02887 D9 0.01458 0.00000 0.00000 -0.00000 0.00000 0.01458 D10 -1.02101 0.00000 0.00001 0.00001 0.00001 -1.02100 D11 1.05513 0.00000 0.00001 0.00001 0.00001 1.05514 D12 3.12546 0.00000 0.00001 0.00001 0.00001 3.12548 D13 1.96439 0.00000 0.00001 0.00001 0.00003 1.96442 D14 -2.24266 0.00000 0.00001 0.00002 0.00003 -2.24263 D15 -0.17232 0.00000 0.00001 0.00002 0.00003 -0.17230 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02048 D17 3.12742 -0.00000 -0.00000 0.00000 -0.00000 3.12741 D18 -3.01884 0.00000 -0.00000 -0.00001 -0.00001 -3.01885 D19 0.12907 -0.00000 -0.00001 -0.00001 -0.00002 0.12905 D20 -0.00430 0.00000 0.00001 -0.00000 0.00001 -0.00429 D21 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D23 -3.13458 -0.00000 -0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 -0.00001 0.00000 -0.00001 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01642 -0.00000 -0.00001 0.00000 -0.00001 0.01641 D27 -3.13184 -0.00000 -0.00000 0.00000 -0.00000 -3.13184 D28 -0.00736 0.00000 0.00001 -0.00000 0.00001 -0.00735 D29 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 -0.00000 -0.00000 0.00000 0.00000 -0.91947 D31 1.23168 -0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 -0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 0.00000 0.00000 0.00000 0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21558 0.00000 0.00000 0.00000 0.00000 1.21558 D36 1.17444 0.00000 0.00000 0.00000 0.00000 1.17444 D37 -2.95760 0.00000 0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 0.00000 0.00000 -0.00000 -0.00000 -0.78864 D41 -2.89924 0.00000 -0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 -0.00000 -0.00000 -0.00000 -0.00000 -2.94382 D43 1.25889 -0.00000 -0.00000 -0.00000 -0.00000 1.25889 D44 -0.85171 0.00000 -0.00000 -0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 -0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26041 0.00000 -0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 -0.00000 -0.00000 -0.00000 -3.03933 D49 0.10459 0.00000 -0.00000 -0.00000 -0.00001 0.10459 D50 1.18607 -0.00000 -0.00001 -0.00000 -0.00001 1.18607 D51 -1.95320 -0.00000 -0.00001 -0.00000 -0.00001 -1.95321 D52 -0.93265 -0.00000 -0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 -0.00000 -0.00000 -0.00000 -0.00001 2.21126 D54 1.10814 -0.00000 -0.00000 0.00000 0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 0.00000 0.00000 -0.99255 D56 -3.08595 -0.00000 -0.00000 0.00000 0.00000 -3.08595 D57 -1.05887 0.00000 0.00000 0.00000 0.00000 -1.05887 D58 3.12363 0.00000 0.00000 0.00000 0.00000 3.12363 D59 1.03022 0.00000 0.00000 0.00000 0.00000 1.03023 D60 -3.12619 -0.00000 -0.00000 0.00000 0.00000 -3.12619 D61 1.05630 -0.00000 -0.00000 0.00000 0.00000 1.05630 D62 -1.03710 -0.00000 -0.00000 0.00000 0.00000 -1.03710 D63 1.86226 -0.00000 -0.00001 -0.00000 -0.00001 1.86225 D64 -1.28022 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-0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 -0.00000 0.00000 3.13393 D84 -0.00752 0.00000 -0.00000 -0.00000 -0.00000 -0.00752 D85 0.00557 -0.00000 -0.00001 0.00000 -0.00000 0.00557 D86 -3.12600 0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D89 -2.95431 -0.00000 -0.00000 -0.00000 -0.00001 -2.95432 D90 0.18746 -0.00000 -0.00000 -0.00000 -0.00001 0.18746 D91 0.19616 -0.00000 -0.00001 -0.00000 -0.00001 0.19616 D92 -2.94525 -0.00000 -0.00001 -0.00000 -0.00001 -2.94526 D93 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D96 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02233 -0.00000 -0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11944 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00678 0.00000 -0.00000 0.00000 -0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D112 -0.01122 -0.00000 -0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.834404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560126 2.612003 2 9 0 -3.552209 -0.911047 1.745659 3 9 0 -6.943075 -0.983053 -1.477806 4 8 0 -0.785013 0.298137 -1.230231 5 7 0 -2.192992 2.003643 0.779016 6 7 0 1.566534 -1.041455 0.239805 7 7 0 -1.985890 2.739940 -0.332043 8 7 0 -3.815939 3.469124 0.763788 9 7 0 8.688784 0.796568 -1.724856 10 6 0 -1.505403 -0.183542 -0.122292 11 6 0 -0.868994 -1.543427 0.285281 12 6 0 -1.379019 0.831674 1.039054 13 6 0 -2.976903 -0.398788 -0.489388 14 6 0 -0.780938 -2.493030 -0.912064 15 6 0 0.495679 -1.356659 0.897387 16 6 0 -3.934027 -0.757223 0.457707 17 6 0 -3.423584 -0.245651 -1.802505 18 6 0 2.664846 -0.936497 1.069394 19 6 0 -5.270648 -0.959337 0.161961 20 6 0 -4.756603 -0.439914 -2.153061 21 6 0 -3.293472 2.441143 1.410275 22 6 0 2.410084 -1.179594 2.391556 23 6 0 -5.655598 -0.793386 -1.159921 24 6 0 3.969123 -0.574430 0.483276 25 6 0 -2.982719 3.607692 -0.296090 26 6 0 5.153930 -0.668060 1.225160 27 6 0 4.027200 -0.127066 -0.842703 28 6 0 6.370079 -0.314321 0.662831 29 6 0 5.239217 0.227652 -1.415833 30 6 0 6.414220 0.135995 -0.662039 31 6 0 7.674202 0.501943 -1.251087 32 1 0 -1.523720 -1.975477 1.049583 33 1 0 -0.333127 1.138594 1.117541 34 1 0 -1.706397 0.406854 1.987936 35 1 0 -0.117198 -2.072658 -1.668209 36 1 0 -1.769024 -2.648658 -1.351135 37 1 0 -0.384576 -3.459312 -0.593077 38 1 0 -1.019297 1.235612 -1.346960 39 1 0 -2.698141 0.024354 -2.560902 40 1 0 -5.980146 -1.232979 0.932568 41 1 0 -5.100878 -0.322016 -3.173286 42 1 0 -3.660528 1.989053 2.321223 43 1 0 3.088543 -1.148499 3.231065 44 1 0 -3.105067 4.364412 -1.057471 45 1 0 5.132283 -1.031786 2.246768 46 1 0 3.108904 -0.059928 -1.414121 47 1 0 7.285555 -0.389853 1.238627 48 1 0 5.282091 0.576200 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437716 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536145 4.239743 6.294797 0.000000 5 N 4.972928 3.358167 6.047882 2.988014 0.000000 6 N 2.561387 5.337239 8.681419 3.079819 4.867997 7 N 5.886510 4.483293 6.304533 2.865528 1.348880 8 N 7.040616 4.496613 5.884352 4.818484 2.186738 9 N 9.346852 12.837536 15.734773 9.499785 11.231182 10 C 3.803253 2.864946 5.660822 1.406594 2.463516 11 C 2.835445 3.119655 6.349563 2.386460 3.818173 12 C 3.568440 2.873869 6.370756 2.405651 1.450408 13 C 4.986776 2.364069 4.129026 2.416388 2.827550 14 C 3.954435 4.152842 6.369617 2.809246 5.007366 15 C 1.745486 4.159752 7.817684 2.984172 4.305182 16 C 5.219131 1.352134 3.584909 3.725481 3.279760 17 C 6.216640 3.612307 3.610541 2.754135 3.638397 18 C 2.535675 6.253779 9.939946 4.325982 5.685713 19 C 6.529111 2.337405 2.342309 4.862135 4.316477 20 C 7.368808 4.107621 2.351941 4.143654 4.597842 21 C 5.815126 3.378847 5.778038 4.225768 1.341995 22 C 1.715946 6.003185 10.123841 5.050710 5.824224 23 C 7.474325 3.588939 1.339634 4.991890 4.855150 24 C 3.982023 7.633961 11.094543 5.128283 6.686223 25 C 7.007664 4.991199 6.177039 4.081138 2.086264 26 C 4.701166 8.725068 12.399305 6.498733 7.830345 27 C 4.971840 8.047464 11.021932 4.846480 6.772051 28 C 6.076208 9.999019 13.500725 7.426583 8.872014 29 C 6.289649 9.411739 12.242462 6.027501 7.950424 30 C 6.757452 10.306455 13.428889 7.223440 8.924620 31 C 8.191466 11.705099 14.694264 8.461696 10.185182 32 H 2.791068 2.394222 6.061519 3.303417 4.044073 33 H 3.269986 3.867564 7.411385 2.534285 2.078944 34 H 3.209280 2.280917 6.431640 3.349234 2.061067 35 H 4.397436 4.980274 6.914918 2.501694 5.187876 36 H 4.821217 3.973559 5.437011 3.109099 5.134315 37 H 3.894868 4.690121 7.066011 3.832067 5.915816 38 H 5.159949 4.537409 6.326984 0.973331 2.546999 39 H 6.416322 4.488973 4.495267 2.346423 3.915075 40 H 6.945638 2.580627 2.607604 5.831931 4.984158 41 H 8.321791 5.190506 2.589462 4.773546 5.430026 42 H 5.669812 2.958647 5.834479 4.872434 2.128915 43 H 2.452486 6.808994 11.083058 6.082792 6.621416 44 H 7.964791 5.990654 6.595632 4.684771 3.126946 45 H 4.427669 8.699775 12.636814 6.990895 8.063980 46 H 4.900802 7.421525 10.094478 3.914667 6.097399 47 H 6.778661 10.862129 14.497751 8.467742 9.786874 48 H 7.115445 9.888879 12.361830 6.193100 8.263586 6 7 8 9 10 6 N 0.000000 7 N 5.219738 0.000000 8 N 7.042080 2.254249 0.000000 9 N 7.613453 10.939163 13.027049 0.000000 10 C 3.209972 2.970120 4.411993 10.365823 0.000000 11 C 2.487135 4.469427 5.834306 10.043274 1.555770 12 C 3.581018 2.426867 3.601457 10.440359 1.547695 13 C 4.646241 3.295220 4.151527 11.791671 1.531797 14 C 2.990735 5.401140 6.896883 10.057720 2.546040 15 C 1.295568 4.944877 6.472718 8.867892 2.533827 16 C 5.512208 4.080330 4.239061 12.904000 2.561977 17 C 5.450285 3.625325 4.532037 12.157373 2.550763 18 C 1.380407 6.091762 7.842415 6.862884 4.402049 19 C 6.838117 4.971753 4.699962 14.195387 3.854831 20 C 6.787468 4.593956 4.967236 13.508912 3.841881 21 C 6.092466 2.198801 1.321991 12.494325 3.526319 22 C 2.315317 6.488862 7.938739 7.763514 4.758423 23 C 7.360703 5.161060 5.025335 14.443282 4.321192 24 C 2.459640 6.863816 8.777027 5.388013 5.521770 25 C 6.526672 1.322102 1.355286 12.089987 4.072607 26 C 3.738952 8.063273 9.888767 4.831451 6.811542 27 C 2.839508 6.681148 8.776573 4.833390 5.579595 28 C 4.876651 8.952123 10.866444 3.508777 7.915601 29 C 4.223787 7.725824 9.861731 3.509797 6.879842 30 C 5.069495 8.800641 10.853520 2.596070 7.944424 31 C 6.473674 9.958446 12.036912 1.157859 9.274116 32 H 3.328334 4.935347 5.914358 10.939697 2.141181 33 H 3.021877 2.719785 4.205531 9.465256 2.158579 34 H 3.983169 3.302077 3.914869 11.045203 2.200462 35 H 2.745696 5.332771 7.092718 9.261802 2.808154 36 H 4.029905 5.488403 6.788963 11.017032 2.767010 37 H 3.216606 6.408047 7.849749 10.085599 3.494074 38 H 3.793333 2.056055 4.155122 9.725349 1.936520 39 H 5.212232 3.584623 4.916247 11.443660 2.722621 40 H 7.580829 5.773856 5.179000 15.045214 4.715651 41 H 7.524703 5.210699 5.614656 13.910570 4.717539 42 H 6.390497 3.226154 2.154151 13.049839 3.916057 43 H 3.357917 7.318850 8.664974 7.727040 5.768924 44 H 7.261554 2.101835 2.150317 12.339766 4.910944 45 H 4.091768 8.458402 10.125616 5.636078 7.098650 46 H 2.465314 5.913297 8.071614 5.653778 4.793322 47 H 5.842040 9.910716 11.762667 3.486958 8.898067 48 H 4.859231 7.871185 10.070636 3.488245 7.212939 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530494 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885024 3.859986 2.489017 0.000000 16 C 3.168955 3.064412 1.393396 3.851139 4.491653 17 C 3.545279 3.662695 1.395439 3.581505 4.887165 18 C 3.670317 4.413637 5.877777 4.268770 2.216169 19 C 4.441950 4.372846 2.449436 4.864487 5.826598 20 C 4.719826 4.818154 2.436562 4.643412 6.142648 21 C 4.797969 2.528503 3.431347 6.004344 5.389251 22 C 3.914220 4.497973 6.158662 4.777199 2.434920 23 C 5.055961 5.075966 2.789396 5.168417 6.510607 24 C 4.938172 5.557755 7.015996 5.309527 3.584436 25 C 5.598201 3.472858 4.011144 6.515065 6.178060 26 C 6.158349 6.705465 8.314002 6.566651 4.720265 27 C 5.220263 5.804084 7.018270 5.359178 4.124493 28 C 7.352376 7.842408 9.418110 7.639641 5.970767 29 C 6.583370 7.084657 8.291884 6.625569 5.510189 30 C 7.534128 8.007014 9.407922 7.664502 6.299917 31 C 8.917969 9.344211 10.716228 8.976313 7.720203 32 H 1.095212 2.810897 2.639342 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184319 2.638499 34 H 2.721006 1.089966 2.898341 4.204260 3.024635 35 H 2.159029 4.166126 3.517012 1.090422 2.733232 36 H 2.170125 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761479 3.748615 39 H 3.728871 3.918103 2.132587 3.568131 4.905859 40 H 5.161320 5.044254 3.425975 5.658812 6.477102 41 H 5.600212 5.738209 3.423518 5.337444 6.997308 42 H 4.941269 2.861603 3.750822 6.231794 5.522242 43 H 4.949314 5.355848 7.154961 5.826333 3.494614 44 H 6.457984 4.455883 4.798668 7.242046 7.036866 45 H 6.334393 6.879543 8.581732 6.861460 4.839882 46 H 4.573009 5.191770 6.164982 4.615509 3.722032 47 H 8.290734 8.752531 10.406928 8.609130 6.866845 48 H 7.054401 7.520016 8.542407 6.965629 6.147726 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767130 0.000000 19 C 1.383788 2.789286 7.987241 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398124 4.190197 6.857566 4.126837 4.810261 22 C 6.645744 7.245279 1.368252 8.000827 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905305 7.744999 1.475048 9.253365 9.116286 25 C 4.530528 4.160758 7.376259 5.128566 4.793550 26 C 9.120740 9.105983 2.508358 10.482703 10.472970 27 C 8.091310 7.513286 2.483405 9.388929 8.886513 28 C 10.315660 10.099427 3.779040 11.669337 11.478157 29 C 9.414273 8.684334 3.762842 10.693719 10.045177 30 C 10.446908 9.911040 4.266838 11.764985 11.284596 31 C 11.800698 11.136598 5.705032 13.103480 12.499023 32 H 2.764786 3.838774 4.315548 3.982447 4.802751 33 H 4.122619 4.471435 3.646390 5.449180 5.723257 34 H 2.942620 4.212118 4.664342 4.231376 5.212354 35 H 4.562683 3.779971 4.065107 5.580954 4.942167 36 H 3.396568 2.952244 5.333821 4.171886 3.800956 37 H 4.583016 4.585400 4.292712 5.540185 5.537593 38 H 3.965333 2.860464 4.912203 5.016834 4.174283 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651156 1.082637 3.412787 41 H 3.838627 2.167530 8.870422 3.399835 1.083183 42 H 3.330094 4.696294 7.080698 3.993483 5.207733 43 H 7.560496 8.280082 2.212982 8.906809 9.541343 44 H 5.405005 4.680728 8.118810 5.875292 5.197060 45 H 9.245220 9.498288 2.735605 10.610025 10.839690 46 H 7.320713 6.546659 2.670844 8.573789 7.909275 47 H 11.252725 11.133505 4.656008 12.615139 12.510780 48 H 9.752992 8.767706 4.633069 10.977100 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.826654 0.000000 23 C 4.758963 8.821415 0.000000 24 C 7.918226 2.537393 9.766437 0.000000 25 C 2.090236 7.695705 5.221109 8.150194 0.000000 26 C 9.003334 3.025036 11.070240 1.401045 9.316722 27 C 8.078604 3.766074 9.710880 1.400616 7.961543 28 C 10.076481 4.406671 12.172462 2.421670 10.187077 29 C 9.257063 4.947783 10.945547 2.421382 8.959840 30 C 10.190559 5.204645 12.115781 2.791944 10.024424 31 C 11.451342 6.618713 13.392900 4.230154 11.141260 32 H 4.771651 4.231918 4.832356 5.696925 5.925478 33 H 3.247457 3.810816 6.103121 4.673981 3.887819 34 H 2.644018 4.430027 5.190931 5.953021 4.134143 35 H 6.319825 4.864813 5.706906 4.855058 6.508479 36 H 5.987938 5.799208 4.310923 6.371327 6.459729 37 H 6.876806 4.681375 5.933982 5.332521 7.535323 38 H 3.771939 5.618752 5.064297 5.613408 3.253632 39 H 4.686741 7.215975 3.373129 7.353773 4.248608 40 H 4.576635 8.516304 2.162656 9.981157 5.824626 41 H 5.648965 9.387089 2.140922 9.782590 5.311070 42 H 1.081176 6.848182 4.882687 8.255972 3.151150 43 H 7.545258 1.079838 9.791162 2.941993 8.480707 44 H 3.134362 8.546851 5.754875 8.764144 1.080414 45 H 9.151738 2.730051 11.315509 2.161486 9.687318 46 H 7.431218 4.028049 8.798811 2.145881 7.197868 47 H 10.952617 5.071800 13.167737 3.406368 11.125339 48 H 9.584116 5.889879 11.097365 3.406282 9.060919 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806701 6.148990 8.075956 7.527906 8.390403 33 H 5.777835 4.945392 6.873914 6.188603 7.049738 34 H 6.985797 6.416520 8.216171 7.736880 8.546354 35 H 6.174890 4.652184 7.114088 5.834920 6.967779 36 H 7.647702 6.341383 8.703458 7.575802 8.671483 37 H 6.463136 5.534432 7.556033 6.774782 7.691204 38 H 6.953309 5.251504 7.813094 6.339537 7.545559 39 H 8.744640 6.943007 9.630149 8.022105 9.308774 40 H 11.152237 10.223580 12.387281 11.555195 12.571283 41 H 11.163653 9.422920 12.095400 10.502777 11.794644 42 H 9.271261 8.578435 10.424436 9.811911 10.669313 43 H 2.918956 4.303486 4.249724 5.302156 5.278855 44 H 9.937163 8.431413 10.706464 9.320315 10.423661 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374547 3.334602 0.000000 34 H 9.924513 2.566979 1.782948 0.000000 35 H 8.216354 3.061722 4.256662 4.694777 0.000000 36 H 9.955441 2.505353 4.743357 4.526530 1.777876 37 H 9.003800 2.489528 4.906078 4.832813 1.774882 38 H 8.724930 4.038435 2.560080 3.504351 3.444072 39 H 10.465621 4.291177 4.512845 4.671380 3.443201 40 H 13.936266 4.519373 6.127593 4.697635 6.468637 41 H 12.945131 5.776039 6.578452 6.220287 5.492456 42 H 11.977020 4.679799 3.639194 2.536348 6.705838 43 H 6.621323 5.168725 4.626619 5.191911 5.927371 44 H 11.452021 6.865459 4.777052 5.185850 7.122937 45 H 4.587883 6.828336 5.988022 6.993156 6.630799 46 H 4.602632 5.585729 4.437718 5.914305 3.810955 47 H 2.673018 8.952835 7.771430 9.058223 8.129100 48 H 2.673021 8.063405 6.671916 8.275776 6.063572 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797240 0.000000 39 H 3.077627 4.621779 2.399858 0.000000 40 H 4.995297 6.212451 5.991678 4.955479 0.000000 41 H 4.453622 6.224436 4.735079 2.503623 4.296627 42 H 6.210666 6.993546 4.582504 5.349896 4.206005 43 H 6.844193 5.659194 6.596715 8.270924 9.355818 44 H 7.145236 8.296227 3.771422 4.611073 6.599781 45 H 7.949038 6.662832 7.476491 9.249036 11.191678 46 H 5.522651 4.943109 4.327237 5.919796 9.460118 47 H 9.684754 8.462129 8.848614 10.690284 13.295990 48 H 7.829882 7.198161 6.429663 8.000179 11.895215 41 42 43 44 45 41 H 0.000000 42 H 6.132315 0.000000 43 H 10.429065 7.498133 0.000000 44 H 5.515663 4.167306 9.335123 0.000000 45 H 11.601652 9.297555 2.271417 10.387053 0.000000 46 H 8.400230 7.998521 4.771075 7.636453 4.294261 47 H 13.148889 11.253797 4.707469 11.655047 2.462723 48 H 10.447401 10.229913 6.321821 9.306492 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4459416638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000000 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1472 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000483 -0.000003171 -0.000001871 2 9 0.000000246 -0.000002389 -0.000000608 3 9 -0.000000064 0.000001241 -0.000000287 4 8 -0.000000182 0.000001404 0.000000618 5 7 0.000000181 -0.000001021 0.000002986 6 7 0.000000103 -0.000000136 -0.000001379 7 7 -0.000000221 0.000000369 0.000003831 8 7 -0.000000254 -0.000001328 0.000004703 9 7 -0.000000284 0.000002743 0.000000099 10 6 -0.000000034 0.000000013 0.000000013 11 6 0.000000162 -0.000000453 -0.000001676 12 6 -0.000000036 -0.000001440 0.000001247 13 6 -0.000000020 0.000000369 -0.000000020 14 6 0.000000102 0.000001005 -0.000002847 15 6 0.000000124 -0.000001015 -0.000001546 16 6 0.000000050 -0.000000835 -0.000000370 17 6 -0.000000145 0.000001857 0.000000257 18 6 0.000000145 -0.000001092 -0.000001268 19 6 0.000000198 -0.000000597 -0.000000352 20 6 -0.000000204 0.000002206 0.000000113 21 6 -0.000000231 -0.000002069 0.000003251 22 6 0.000000340 -0.000002816 -0.000001580 23 6 -0.000000174 0.000000956 -0.000000289 24 6 0.000000112 -0.000000285 -0.000001003 25 6 -0.000000335 0.000000103 0.000004782 26 6 0.000000216 -0.000001154 -0.000001279 27 6 -0.000000067 0.000001341 -0.000000495 28 6 0.000000100 -0.000000305 -0.000001026 29 6 -0.000000117 0.000002106 -0.000000196 30 6 -0.000000109 0.000001280 -0.000000443 31 6 -0.000000206 0.000002064 -0.000000083 32 1 0.000000283 -0.000001408 -0.000002090 33 1 0.000000062 -0.000001435 0.000001493 34 1 0.000000226 -0.000002553 0.000000808 35 1 -0.000000042 0.000001987 -0.000002372 36 1 0.000000046 0.000001478 -0.000002904 37 1 0.000000190 0.000000656 -0.000004027 38 1 -0.000000258 0.000001523 0.000001726 39 1 -0.000000289 0.000002852 0.000000427 40 1 0.000000164 -0.000001588 -0.000000728 41 1 -0.000000340 0.000003416 0.000000289 42 1 0.000000134 -0.000003120 0.000002938 43 1 0.000000430 -0.000003731 -0.000001634 44 1 -0.000000450 0.000001027 0.000005763 45 1 0.000000320 -0.000002357 -0.000001715 46 1 -0.000000187 0.000001922 -0.000000311 47 1 0.000000150 -0.000000959 -0.000001189 48 1 -0.000000318 0.000003342 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005763 RMS 0.000001583 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 0.000000060 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= -2.00D-11 DEPred=-4.83D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-8.77359634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095617D-03 Quartic linear search produced a step of -0.28947. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 -0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 -0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R41 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 -0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 -0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 -0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 0.00000 1.95310 A26 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 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-3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 -0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.410717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560141 2.612003 2 9 0 -3.552212 -0.911034 1.745662 3 9 0 -6.943074 -0.983034 -1.477807 4 8 0 -0.785009 0.298134 -1.230227 5 7 0 -2.192983 2.003642 0.779020 6 7 0 1.566531 -1.041456 0.239807 7 7 0 -1.985869 2.739946 -0.332032 8 7 0 -3.815947 3.469105 0.763769 9 7 0 8.688774 0.796586 -1.724861 10 6 0 -1.505401 -0.183544 -0.122289 11 6 0 -0.868996 -1.543431 0.285285 12 6 0 -1.379013 0.831671 1.039058 13 6 0 -2.976900 -0.398785 -0.489386 14 6 0 -0.780942 -2.493035 -0.912060 15 6 0 0.495679 -1.356665 0.897390 16 6 0 -3.934028 -0.757212 0.457709 17 6 0 -3.423579 -0.245652 -1.802504 18 6 0 2.664846 -0.936504 1.069395 19 6 0 -5.270649 -0.959320 0.161963 20 6 0 -4.756599 -0.439910 -2.153061 21 6 0 -3.293481 2.441127 1.410260 22 6 0 2.410086 -1.179612 2.391556 23 6 0 -5.655597 -0.793373 -1.159921 24 6 0 3.969121 -0.574430 0.483276 25 6 0 -2.982707 3.607690 -0.296091 26 6 0 5.153928 -0.668051 1.225161 27 6 0 4.027195 -0.127072 -0.842705 28 6 0 6.370075 -0.314306 0.662830 29 6 0 5.239210 0.227651 -1.415836 30 6 0 6.414214 0.136004 -0.662042 31 6 0 7.674194 0.501957 -1.251091 32 1 0 -1.523722 -1.975479 1.049587 33 1 0 -0.333120 1.138589 1.117544 34 1 0 -1.706391 0.406852 1.987940 35 1 0 -0.117200 -2.072665 -1.668205 36 1 0 -1.769028 -2.648661 -1.351131 37 1 0 -0.384582 -3.459317 -0.593073 38 1 0 -1.019287 1.235610 -1.346954 39 1 0 -2.698134 0.024346 -2.560901 40 1 0 -5.980150 -1.232955 0.932569 41 1 0 -5.100871 -0.322015 -3.173288 42 1 0 -3.660549 1.989028 2.321199 43 1 0 3.088547 -1.148525 3.231063 44 1 0 -3.105048 4.364412 -1.057470 45 1 0 5.132283 -1.031772 2.246770 46 1 0 3.108899 -0.059942 -1.414123 47 1 0 7.285551 -0.389830 1.238627 48 1 0 5.282082 0.576194 -2.441609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733001 4.679090 0.000000 4 O 4.536147 4.239743 6.294796 0.000000 5 N 4.972934 3.358159 6.047881 2.988014 0.000000 6 N 2.561387 5.337241 8.681417 3.079812 4.867989 7 N 5.886512 4.483291 6.304543 2.865531 1.348881 8 N 7.040626 4.496586 5.884312 4.818471 2.186739 9 N 9.346853 12.837533 15.734763 9.499773 11.231164 10 C 3.803256 2.864947 5.660822 1.406593 2.463516 11 C 2.835445 3.119660 6.349564 2.386460 3.818173 12 C 3.568445 2.873865 6.370756 2.405651 1.450408 13 C 4.986779 2.364069 4.129026 2.416388 2.827549 14 C 3.954433 4.152849 6.369619 2.809247 5.007366 15 C 1.745486 4.159757 7.817685 2.984171 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279755 17 C 6.216641 3.612307 3.610541 2.754134 3.638400 18 C 2.535675 6.253782 9.939946 4.325978 5.685708 19 C 6.529118 2.337405 2.342309 4.862135 4.316472 20 C 7.368811 4.107621 2.351941 4.143653 4.597844 21 C 5.815136 3.378819 5.778005 4.225758 1.341996 22 C 1.715946 6.003192 10.123844 5.050711 5.824227 23 C 7.474330 3.588939 1.339634 4.991889 4.855149 24 C 3.982023 7.633962 11.094539 5.128276 6.686213 25 C 7.007669 4.991188 6.177031 4.081133 2.086264 26 C 4.701167 8.725070 12.399303 6.498724 7.830332 27 C 4.971840 8.047463 11.021925 4.846471 6.772042 28 C 6.076209 9.999020 13.500721 7.426572 8.871998 29 C 6.289649 9.411737 12.242453 6.027490 7.950411 30 C 6.757453 10.306453 13.428882 7.223429 8.924605 31 C 8.191466 11.705096 14.694255 8.461684 10.185165 32 H 2.791068 2.394230 6.061522 3.303417 4.044072 33 H 3.269992 3.867563 7.411385 2.534284 2.078944 34 H 3.209284 2.280915 6.431643 3.349234 2.061067 35 H 4.397434 4.980280 6.914919 2.501695 5.187876 36 H 4.821215 3.973565 5.437013 3.109101 5.134316 37 H 3.894862 4.690129 7.066014 3.832068 5.915815 38 H 5.159950 4.537407 6.326986 0.973331 2.546999 39 H 6.416321 4.488973 4.495267 2.346423 3.915082 40 H 6.945646 2.580627 2.607603 5.831931 4.984152 41 H 8.321792 5.190506 2.589462 4.773545 5.430030 42 H 5.669825 2.958604 5.834430 4.872421 2.128915 43 H 2.452485 6.809002 11.083062 6.082793 6.621422 44 H 7.964795 5.990646 6.595628 4.684767 3.126947 45 H 4.427670 8.699779 12.636815 6.990887 8.063966 46 H 4.900802 7.421523 10.094470 3.914659 6.097394 47 H 6.778662 10.862129 14.497747 8.467731 9.786856 48 H 7.115445 9.888875 12.361819 6.193090 8.263575 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042071 2.254249 0.000000 9 N 7.613452 10.939133 13.027037 0.000000 10 C 3.209968 2.970125 4.411980 10.365813 0.000000 11 C 2.487135 4.469430 5.834294 10.043273 1.555770 12 C 3.581010 2.426866 3.601457 10.440346 1.547696 13 C 4.646237 3.295229 4.151502 11.791661 1.531796 14 C 2.990737 5.401146 6.896867 10.057722 2.546041 15 C 1.295568 4.944875 6.472714 8.867891 2.533826 16 C 5.512208 4.080335 4.239030 12.903993 2.561977 17 C 5.450279 3.625341 4.532012 12.157359 2.550762 18 C 1.380407 6.091751 7.842414 6.862884 4.402046 19 C 6.838117 4.971759 4.699924 14.195380 3.854831 20 C 6.787463 4.593972 4.967205 13.508898 3.841881 21 C 6.092459 2.198801 1.321991 12.494316 3.526307 22 C 2.315317 6.488860 7.938750 7.763515 4.758424 23 C 7.360701 5.161070 5.025297 14.443272 4.321192 24 C 2.459639 6.863799 8.777023 5.388013 5.521765 25 C 6.526661 1.322102 1.355286 12.089961 4.072603 26 C 3.738953 8.063250 9.888761 4.831451 6.811537 27 C 2.839506 6.681132 8.776567 4.833390 5.579588 28 C 4.876651 8.952096 10.866436 3.508777 7.915594 29 C 4.223785 7.725803 9.861723 3.509797 6.879834 30 C 5.069494 8.800615 10.853510 2.596070 7.944415 31 C 6.473673 9.958418 12.036900 1.157859 9.274107 32 H 3.328334 4.935351 5.914345 10.939697 2.141182 33 H 3.021868 2.719779 4.205538 9.465242 2.158579 34 H 3.983163 3.302077 3.914871 11.045191 2.200462 35 H 2.745698 5.332777 7.092703 9.261803 2.808155 36 H 4.029907 5.488412 6.788942 11.017033 2.767011 37 H 3.216611 6.408052 7.849734 10.085606 3.494075 38 H 3.793323 2.056058 4.155112 9.725328 1.936520 39 H 5.212224 3.584643 4.916229 11.443644 2.722620 40 H 7.580831 5.773858 5.178961 15.045209 4.715652 41 H 7.524697 5.210717 5.614627 13.910554 4.717539 42 H 6.390492 3.226154 2.154151 13.049839 3.916040 43 H 3.357917 7.318850 8.664992 7.727042 5.768927 44 H 7.261542 2.101835 2.150317 12.339734 4.910941 45 H 4.091770 8.458379 10.125611 5.636078 7.098646 46 H 2.465310 5.913287 8.071609 5.653778 4.793315 47 H 5.842041 9.910687 11.762658 3.486958 8.898060 48 H 4.859229 7.871166 10.070627 3.488244 7.212931 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489016 0.000000 16 C 3.168958 3.064411 1.393396 3.851143 4.491655 17 C 3.545277 3.662697 1.395439 3.581501 4.887162 18 C 3.670316 4.413633 5.877775 4.268770 2.216169 19 C 4.441953 4.372845 2.449436 4.864491 5.826601 20 C 4.719825 4.818156 2.436562 4.643410 6.142647 21 C 4.797958 2.528503 3.431323 6.004330 5.389248 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055963 5.075967 2.789396 5.168419 6.510608 24 C 4.938171 5.557747 7.015991 5.309529 3.584436 25 C 5.598197 3.472857 4.011139 6.515061 6.178056 26 C 6.158350 6.705455 8.313997 6.566655 4.720266 27 C 5.220260 5.804077 7.018263 5.359176 4.124492 28 C 7.352376 7.842396 9.418104 7.639645 5.970767 29 C 6.583367 7.084647 8.291876 6.625568 5.510187 30 C 7.534127 8.007002 9.407913 7.664504 6.299916 31 C 8.917968 9.344199 10.716218 8.976315 7.720202 32 H 1.095213 2.810896 2.639343 2.160474 2.117563 33 H 2.858854 1.092818 3.454753 4.184319 2.638497 34 H 2.721005 1.089966 2.898342 4.204259 3.024633 35 H 2.159029 4.166126 3.517012 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723505 38 H 3.226431 2.446553 2.690524 3.761480 3.748612 39 H 3.728867 3.918106 2.132587 3.568124 4.905855 40 H 5.161325 5.044252 3.425975 5.658819 6.477106 41 H 5.600210 5.738211 3.423518 5.337440 6.997305 42 H 4.941253 2.861602 3.750789 6.231773 5.522239 43 H 4.949314 5.355853 7.154964 5.826330 3.494613 44 H 6.457982 4.455882 4.798665 7.242043 7.036863 45 H 6.334396 6.879532 8.581729 6.861467 4.839885 46 H 4.573005 5.191765 6.164974 4.615503 3.722029 47 H 8.290735 8.752518 10.406922 8.609136 6.866846 48 H 7.054397 7.520007 8.542397 6.965626 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629588 6.767126 0.000000 19 C 1.383788 2.789286 7.987242 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398092 4.190174 6.857567 4.126801 4.810234 22 C 6.645749 7.245279 1.368252 8.000832 8.518338 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744992 1.475048 9.253363 9.116280 25 C 4.530518 4.160756 7.376252 5.128555 4.793547 26 C 9.120740 9.105977 2.508359 10.482702 10.472964 27 C 8.091306 7.513276 2.483405 9.388924 8.886503 28 C 10.315657 10.099418 3.779041 11.669335 11.478148 29 C 9.414268 8.684322 3.762842 10.693713 10.045165 30 C 10.446904 9.911029 4.266838 11.764980 11.284586 31 C 11.800692 11.136586 5.705032 13.103473 12.499011 32 H 2.764791 3.838773 4.315548 3.982452 4.802752 33 H 4.122619 4.471436 3.646385 5.449179 5.723258 34 H 2.942621 4.212121 4.664337 4.231377 5.212357 35 H 4.562686 3.779967 4.065107 5.580957 4.942165 36 H 3.396573 2.952241 5.333822 4.171891 3.800954 37 H 4.583021 4.585397 4.292714 5.540191 5.537591 38 H 3.965333 2.860469 4.912194 5.016834 4.174287 39 H 3.354143 1.083668 6.547047 3.872909 2.149220 40 H 2.153703 3.871879 8.651159 1.082637 3.412787 41 H 3.838627 2.167530 8.870417 3.399835 1.083183 42 H 3.330048 4.696262 7.080704 3.993431 5.207694 43 H 7.560502 8.280083 2.212982 8.906815 9.541344 44 H 5.404998 4.680730 8.118801 5.875285 5.197062 45 H 9.245222 9.498283 2.735606 10.610027 10.839687 46 H 7.320708 6.546648 2.670843 8.573783 7.909264 47 H 11.252723 11.133496 4.656008 12.615137 12.510773 48 H 9.752985 8.767692 4.633069 10.977091 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758930 8.821418 0.000000 24 C 7.918224 2.537393 9.766434 0.000000 25 C 2.090236 7.695708 5.221101 8.150181 0.000000 26 C 9.003331 3.025036 11.070238 1.401045 9.316705 27 C 8.078601 3.766075 9.710872 1.400617 7.961529 28 C 10.076476 4.406672 12.172457 2.421670 10.187056 29 C 9.257058 4.947784 10.945538 2.421382 8.959822 30 C 10.190553 5.204646 12.115773 2.791944 10.024402 31 C 11.451334 6.618714 13.392891 4.230154 11.141235 32 H 4.771639 4.231918 4.832359 5.696926 5.925475 33 H 3.247465 3.810819 6.103121 4.673971 3.887819 34 H 2.644020 4.430030 5.190934 5.953013 4.134144 35 H 6.319812 4.864810 5.706906 4.855059 6.508475 36 H 5.987919 5.799207 4.310925 6.371329 6.459725 37 H 6.876793 4.681371 5.933985 5.332525 7.535319 38 H 3.771931 5.618750 5.064299 5.613395 3.253627 39 H 4.686725 7.215972 3.373129 7.353763 4.248611 40 H 4.576599 8.516311 2.162656 9.981158 5.824613 41 H 5.648940 9.387089 2.140922 9.782583 5.311069 42 H 1.081176 6.848200 4.882640 8.255976 3.151150 43 H 7.545277 1.079838 9.791166 2.941994 8.480715 44 H 3.134362 8.546853 5.754871 8.764127 1.080414 45 H 9.151736 2.730050 11.315509 2.161486 9.687301 46 H 7.431215 4.028050 8.798803 2.145880 7.197859 47 H 10.952611 5.071800 13.167733 3.406368 11.125315 48 H 9.584110 5.889881 11.097354 3.406282 9.060902 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148988 8.075958 7.527904 8.390403 33 H 5.777822 4.945383 6.873899 6.188593 7.049724 34 H 6.985788 6.416513 8.216160 7.736872 8.546344 35 H 6.174893 4.652182 7.114091 5.834919 6.967780 36 H 7.647706 6.341380 8.703461 7.575801 8.671484 37 H 6.463145 5.534433 7.556042 6.774785 7.691210 38 H 6.953294 5.251491 7.813076 6.339520 7.545540 39 H 8.744630 6.942995 9.630137 8.022091 9.308760 40 H 11.152239 10.223577 12.387281 11.555191 12.571281 41 H 11.163646 9.422909 12.095390 10.502764 11.794631 42 H 9.271266 8.578436 10.424440 9.811911 10.669314 43 H 2.918955 4.303488 4.249725 5.302159 5.278858 44 H 9.937141 8.431396 10.706437 9.320293 10.423634 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799615 0.000000 33 H 8.374533 3.334601 0.000000 34 H 9.924502 2.566977 1.782948 0.000000 35 H 8.216355 3.061723 4.256661 4.694777 0.000000 36 H 9.955442 2.505354 4.743358 4.526530 1.777876 37 H 9.003807 2.489528 4.906077 4.832812 1.774882 38 H 8.724910 4.038435 2.560076 3.504351 3.444074 39 H 10.465606 4.291174 4.512847 4.671383 3.443193 40 H 13.936262 4.519379 6.127592 4.697636 6.468642 41 H 12.945117 5.776038 6.578453 6.220290 5.492451 42 H 11.977021 4.679780 3.639205 2.536351 6.705820 43 H 6.621326 5.168725 4.626625 5.191916 5.927367 44 H 11.451991 6.865457 4.777050 5.185851 7.122934 45 H 4.587883 6.828340 5.988009 6.993147 6.630804 46 H 4.602633 5.585725 4.437714 5.914301 3.810948 47 H 2.673017 8.952838 7.771414 9.058212 8.129104 48 H 2.673021 8.063402 6.671908 8.275769 6.063568 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955969 4.797242 0.000000 39 H 3.077621 4.621773 2.399865 0.000000 40 H 4.995304 6.212460 5.991678 4.955479 0.000000 41 H 4.453618 6.224432 4.735083 2.503623 4.296627 42 H 6.210638 6.993526 4.582494 5.349871 4.205950 43 H 6.844191 5.659188 6.596715 8.270923 9.355826 44 H 7.145235 8.296224 3.771419 4.611080 6.599771 45 H 7.949045 6.662844 7.476476 9.249028 11.191683 46 H 5.522645 4.943105 4.327226 5.919784 9.460113 47 H 9.684759 8.462140 8.848594 10.690272 13.295991 48 H 7.829878 7.198161 6.429647 8.000164 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132278 0.000000 43 H 10.429065 7.498159 0.000000 44 H 5.515668 4.167306 9.335128 0.000000 45 H 11.601648 9.297562 2.271414 10.387032 0.000000 46 H 8.400218 7.998521 4.771078 7.636442 4.294261 47 H 13.148880 11.253801 4.707469 11.655017 2.462724 48 H 10.447385 10.229912 6.321824 9.306470 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893477 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4470009068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000415 -0.000003516 -0.000001865 2 9 0.000000249 -0.000002425 -0.000000588 3 9 -0.000000122 0.000001221 -0.000000312 4 8 -0.000000143 0.000001434 0.000000533 5 7 -0.000000192 -0.000001084 0.000002646 6 7 0.000000168 -0.000000467 -0.000001264 7 7 -0.000000034 0.000000383 0.000003762 8 7 0.000000149 -0.000000760 0.000005117 9 7 -0.000000224 0.000002717 0.000000124 10 6 0.000000035 0.000000009 0.000000120 11 6 0.000000115 -0.000000471 -0.000001676 12 6 0.000000024 -0.000001401 0.000001273 13 6 -0.000000053 0.000000333 -0.000000038 14 6 0.000000080 0.000001001 -0.000002794 15 6 0.000000218 -0.000000691 -0.000001591 16 6 0.000000145 -0.000000930 -0.000000352 17 6 -0.000000237 0.000001929 0.000000137 18 6 0.000000209 -0.000001222 -0.000001430 19 6 0.000000001 -0.000000640 -0.000000544 20 6 -0.000000219 0.000002238 0.000000121 21 6 -0.000000092 -0.000002128 0.000003394 22 6 0.000000328 -0.000002375 -0.000001564 23 6 0.000000018 0.000000949 -0.000000141 24 6 0.000000096 -0.000000347 -0.000001030 25 6 -0.000000677 -0.000000407 0.000004538 26 6 0.000000106 -0.000001088 -0.000001280 27 6 -0.000000125 0.000001278 -0.000000445 28 6 0.000000100 -0.000000429 -0.000000856 29 6 -0.000000317 0.000002137 -0.000000227 30 6 -0.000000119 0.000001250 -0.000000412 31 6 -0.000000087 0.000002148 -0.000000233 32 1 0.000000258 -0.000001398 -0.000002122 33 1 -0.000000010 -0.000001381 0.000001511 34 1 0.000000196 -0.000002542 0.000000827 35 1 -0.000000032 0.000002000 -0.000002383 36 1 0.000000042 0.000001489 -0.000002891 37 1 0.000000190 0.000000677 -0.000004042 38 1 -0.000000277 0.000001527 0.000001722 39 1 -0.000000285 0.000002910 0.000000469 40 1 0.000000220 -0.000001632 -0.000000691 41 1 -0.000000331 0.000003444 0.000000303 42 1 0.000000101 -0.000003082 0.000002981 43 1 0.000000445 -0.000003665 -0.000001604 44 1 -0.000000449 0.000001026 0.000005782 45 1 0.000000348 -0.000002355 -0.000001733 46 1 -0.000000112 0.000001965 -0.000000284 47 1 0.000000195 -0.000000991 -0.000001172 48 1 -0.000000314 0.000003365 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005782 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000084 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= 2.00D-11 DEPred=-2.41D-11 R=-8.30D-01 Trust test=-8.30D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.61464739D-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= 2.52095628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 -0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 -0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 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-0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000025 0.000004 NO Predicted change in Energy=-4.107621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560122 2.612001 2 9 0 -3.552207 -0.911044 1.745660 3 9 0 -6.943076 -0.983069 -1.477800 4 8 0 -0.785016 0.298135 -1.230237 5 7 0 -2.192993 2.003646 0.779008 6 7 0 1.566534 -1.041454 0.239803 7 7 0 -1.985901 2.739936 -0.332058 8 7 0 -3.815931 3.469138 0.763793 9 7 0 8.688790 0.796563 -1.724846 10 6 0 -1.505405 -0.183542 -0.122296 11 6 0 -0.868994 -1.543425 0.285280 12 6 0 -1.379019 0.831678 1.039047 13 6 0 -2.976905 -0.398789 -0.489389 14 6 0 -0.780938 -2.493030 -0.912063 15 6 0 0.495679 -1.356655 0.897386 16 6 0 -3.934027 -0.757224 0.457709 17 6 0 -3.423588 -0.245658 -1.802506 18 6 0 2.664845 -0.936494 1.069393 19 6 0 -5.270647 -0.959343 0.161965 20 6 0 -4.756607 -0.439926 -2.153059 21 6 0 -3.293462 2.441157 1.410279 22 6 0 2.410082 -1.179586 2.391556 23 6 0 -5.655600 -0.793397 -1.159917 24 6 0 3.969124 -0.574428 0.483277 25 6 0 -2.982727 3.607692 -0.296099 26 6 0 5.153933 -0.668087 1.225154 27 6 0 4.027199 -0.127039 -0.842693 28 6 0 6.370083 -0.314349 0.662827 29 6 0 5.239218 0.227679 -1.415821 30 6 0 6.414223 0.135994 -0.662034 31 6 0 7.674207 0.501940 -1.251080 32 1 0 -1.523719 -1.975474 1.049583 33 1 0 -0.333126 1.138600 1.117530 34 1 0 -1.706394 0.406861 1.987931 35 1 0 -0.117197 -2.072660 -1.668209 36 1 0 -1.769023 -2.648658 -1.351134 37 1 0 -0.384576 -3.459311 -0.593075 38 1 0 -1.019305 1.235609 -1.346970 39 1 0 -2.698147 0.024346 -2.560905 40 1 0 -5.980143 -1.232984 0.932574 41 1 0 -5.100883 -0.322032 -3.173285 42 1 0 -3.660508 1.989076 2.321236 43 1 0 3.088540 -1.148486 3.231066 44 1 0 -3.105080 4.364407 -1.057483 45 1 0 5.132286 -1.031836 2.246754 46 1 0 3.108902 -0.059879 -1.414106 47 1 0 7.285561 -0.389904 1.238617 48 1 0 5.282091 0.576247 -2.441585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437712 0.000000 3 F 8.732992 4.679090 0.000000 4 O 4.536148 4.239743 6.294797 0.000000 5 N 4.972931 3.358169 6.047888 2.988015 0.000000 6 N 2.561388 5.337239 8.681419 3.079823 4.867999 7 N 5.886516 4.483289 6.304529 2.865526 1.348880 8 N 7.040616 4.496621 5.884379 4.818491 2.186739 9 N 9.346851 12.837537 15.734782 9.499794 11.231186 10 C 3.803254 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119655 6.349561 2.386460 3.818175 12 C 3.568442 2.873870 6.370758 2.405651 1.450408 13 C 4.986775 2.364069 4.129026 2.416389 2.827551 14 C 3.954434 4.152843 6.369615 2.809245 5.007367 15 C 1.745487 4.159750 7.817682 2.984173 4.305182 16 C 5.219128 1.352134 3.584909 3.725482 3.279762 17 C 6.216640 3.612307 3.610541 2.754136 3.638399 18 C 2.535675 6.253777 9.939946 4.325986 5.685714 19 C 6.529107 2.337405 2.342309 4.862136 4.316481 20 C 7.368807 4.107621 2.351941 4.143654 4.597846 21 C 5.815124 3.378858 5.778063 4.225774 1.341995 22 C 1.715946 6.003181 10.123838 5.050713 5.824223 23 C 7.474322 3.588939 1.339635 4.991890 4.855155 24 C 3.982023 7.633959 11.094544 5.128289 6.686225 25 C 7.007668 4.991198 6.177044 4.081140 2.086264 26 C 4.701165 8.725069 12.399307 6.498742 7.830359 27 C 4.971840 8.047461 11.021937 4.846482 6.772040 28 C 6.076208 9.999020 13.500729 7.426593 8.872027 29 C 6.289648 9.411737 12.242469 6.027504 7.950415 30 C 6.757451 10.306455 13.428895 7.223448 8.924623 31 C 8.191465 11.705099 14.694272 8.461704 10.185186 32 H 2.791066 2.394222 6.061515 3.303417 4.044075 33 H 3.269992 3.867566 7.411387 2.534284 2.078944 34 H 3.209279 2.280920 6.431644 3.349234 2.061067 35 H 4.397435 4.980276 6.914918 2.501694 5.187877 36 H 4.821216 3.973561 5.437008 3.109096 5.134316 37 H 3.894866 4.690121 7.066006 3.832067 5.915817 38 H 5.159955 4.537408 6.326983 0.973331 2.547000 39 H 6.416323 4.488973 4.495267 2.346424 3.915077 40 H 6.945632 2.580626 2.607604 5.831931 4.984162 41 H 8.321789 5.190506 2.589462 4.773547 5.430030 42 H 5.669806 2.958667 5.834516 4.872442 2.128915 43 H 2.452486 6.808989 11.083055 6.082794 6.621413 44 H 7.964795 5.990652 6.595633 4.684774 3.126946 45 H 4.427667 8.699776 12.636813 6.990905 8.064003 46 H 4.900803 7.421521 10.094484 3.914663 6.097375 47 H 6.778660 10.862131 14.497754 8.467754 9.786894 48 H 7.115444 9.888877 12.361839 6.193101 8.263569 6 7 8 9 10 6 N 0.000000 7 N 5.219744 0.000000 8 N 7.042083 2.254249 0.000000 9 N 7.613455 10.939177 13.027051 0.000000 10 C 3.209975 2.970118 4.412001 10.365828 0.000000 11 C 2.487135 4.469426 5.834312 10.043277 1.555770 12 C 3.581019 2.426867 3.601458 10.440360 1.547695 13 C 4.646243 3.295215 4.151541 11.791678 1.531797 14 C 2.990735 5.401137 6.896893 10.057723 2.546041 15 C 1.295568 4.944879 6.472720 8.867893 2.533827 16 C 5.512209 4.080326 4.239076 12.904004 2.561977 17 C 5.450288 3.625319 4.532056 12.157384 2.550763 18 C 1.380407 6.091769 7.842414 6.862884 4.402050 19 C 6.838118 4.971749 4.699983 14.195393 3.854831 20 C 6.787470 4.593951 4.967261 13.508923 3.841881 21 C 6.092467 2.198801 1.321991 12.494322 3.526327 22 C 2.315317 6.488867 7.938733 7.763512 4.758423 23 C 7.360704 5.161055 5.025360 14.443291 4.321192 24 C 2.459640 6.863825 8.777027 5.388012 5.521773 25 C 6.526677 1.322102 1.355286 12.089999 4.072608 26 C 3.738950 8.063297 9.888779 4.831451 6.811548 27 C 2.839512 6.681142 8.776559 4.833391 5.579594 28 C 4.876650 8.952146 10.866456 3.508777 7.915607 29 C 4.223789 7.725821 9.861719 3.509797 6.879843 30 C 5.069495 8.800653 10.853520 2.596070 7.944428 31 C 6.473675 9.958459 12.036912 1.157859 9.274120 32 H 3.328333 4.935346 5.914365 10.939698 2.141181 33 H 3.021878 2.719788 4.205528 9.465256 2.158579 34 H 3.983168 3.302077 3.914869 11.045200 2.200462 35 H 2.745696 5.332770 7.092728 9.261806 2.808155 36 H 4.029905 5.488397 6.788975 11.017036 2.767009 37 H 3.216606 6.408045 7.849758 10.085601 3.494074 38 H 3.793339 2.056053 4.155129 9.725362 1.936519 39 H 5.212236 3.584617 4.916264 11.443673 2.722621 40 H 7.580828 5.773852 5.179020 15.045217 4.715651 41 H 7.524705 5.210694 5.614682 13.910583 4.717540 42 H 6.390496 3.226154 2.154151 13.049829 3.916067 43 H 3.357917 7.318854 8.664964 7.727036 5.768924 44 H 7.261560 2.101835 2.150317 12.339784 4.910944 45 H 4.091763 8.458435 10.125637 5.636078 7.098657 46 H 2.465321 5.913274 8.071588 5.653778 4.793318 47 H 5.842038 9.910748 11.762686 3.486958 8.898075 48 H 4.859235 7.871173 10.070615 3.488245 7.212939 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885023 3.859986 2.489017 0.000000 16 C 3.168954 3.064414 1.393396 3.851139 4.491651 17 C 3.545278 3.662695 1.395439 3.581504 4.887165 18 C 3.670316 4.413637 5.877778 4.268770 2.216169 19 C 4.441949 4.372848 2.449436 4.864486 5.826596 20 C 4.719825 4.818155 2.436562 4.643411 6.142648 21 C 4.797975 2.528504 3.431362 6.004353 5.389251 22 C 3.914220 4.497972 6.158662 4.777200 2.434920 23 C 5.055959 5.075968 2.789396 5.168415 6.510606 24 C 4.938172 5.557755 7.015999 5.309528 3.584436 25 C 5.598203 3.472858 4.011145 6.515067 6.178062 26 C 6.158347 6.705475 8.314006 6.566643 4.720263 27 C 5.220267 5.804074 7.018272 5.359189 4.124496 28 C 7.352375 7.842417 9.418116 7.639635 5.970765 29 C 6.583374 7.084649 8.291888 6.625579 5.510191 30 C 7.534130 8.007014 9.407927 7.664504 6.299917 31 C 8.917971 9.344212 10.716234 8.976316 7.720203 32 H 1.095212 2.810899 2.639341 2.160473 2.117563 33 H 2.858855 1.092818 3.454753 4.184318 2.638499 34 H 2.721007 1.089966 2.898342 4.204261 3.024633 35 H 2.159029 4.166126 3.517014 1.090422 2.733232 36 H 2.170125 4.240025 2.695087 1.092390 3.442963 37 H 2.162588 4.697374 4.012196 1.092042 2.723506 38 H 3.226432 2.446555 2.690520 3.761477 3.748618 39 H 3.728870 3.918104 2.132587 3.568131 4.905860 40 H 5.161318 5.044255 3.425975 5.658811 6.477099 41 H 5.600210 5.738210 3.423518 5.337442 6.997308 42 H 4.941278 2.861603 3.750843 6.231807 5.522242 43 H 4.949314 5.355845 7.154960 5.826334 3.494614 44 H 6.457985 4.455884 4.798666 7.242046 7.036869 45 H 6.334388 6.879559 8.581736 6.861445 4.839878 46 H 4.573017 5.191750 6.164982 4.615531 3.722037 47 H 8.290732 8.752544 10.406934 8.609121 6.866843 48 H 7.054407 7.520002 8.542411 6.965646 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767133 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106093 2.427626 0.000000 21 C 3.398140 4.190214 6.857563 4.126857 4.810282 22 C 6.645741 7.245280 1.368252 8.000824 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905306 7.745004 1.475048 9.253365 9.116290 25 C 4.530528 4.160760 7.376264 5.128568 4.793554 26 C 9.120742 9.105989 2.508358 10.482704 10.472974 27 C 8.091311 7.513291 2.483405 9.388931 8.886519 28 C 10.315663 10.099435 3.779040 11.669340 11.478163 29 C 9.414275 8.684341 3.762842 10.693723 10.045185 30 C 10.446911 9.911048 4.266838 11.764988 11.284605 31 C 11.800701 11.136608 5.705032 13.103484 12.499033 32 H 2.764785 3.838773 4.315547 3.982444 4.802749 33 H 4.122620 4.471435 3.646391 5.449182 5.723258 34 H 2.942622 4.212120 4.664338 4.231379 5.212356 35 H 4.562685 3.779973 4.065107 5.580956 4.942169 36 H 3.396569 2.952242 5.333821 4.171886 3.800953 37 H 4.583015 4.585399 4.292712 5.540182 5.537590 38 H 3.965332 2.860462 4.912210 5.016833 4.174282 39 H 3.354143 1.083668 6.547058 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330121 4.696319 7.080690 3.993517 5.207763 43 H 7.560493 8.280082 2.212981 8.906805 9.541342 44 H 5.405003 4.680727 8.118817 5.875291 5.197061 45 H 9.245222 9.498292 2.735604 10.610024 10.839692 46 H 7.320713 6.546663 2.670844 8.573791 7.909281 47 H 11.252728 11.133513 4.656008 12.615142 12.510787 48 H 9.752994 8.767714 4.633069 10.977104 10.094123 21 22 23 24 25 21 C 0.000000 22 C 6.826646 0.000000 23 C 4.758985 8.821413 0.000000 24 C 7.918222 2.537392 9.766439 0.000000 25 C 2.090236 7.695707 5.221113 8.150201 0.000000 26 C 9.003341 3.025036 11.070242 1.401045 9.316744 27 C 8.078589 3.766072 9.710884 1.400616 7.961535 28 C 10.076488 4.406671 12.172466 2.421670 10.187099 29 C 9.257049 4.947780 10.945553 2.421381 8.959835 30 C 10.190555 5.204643 12.115787 2.791943 10.024433 31 C 11.451339 6.618711 13.392907 4.230154 11.141271 32 H 4.771658 4.231917 4.832353 5.696925 5.925479 33 H 3.247452 3.810816 6.103122 4.673981 3.887820 34 H 2.644017 4.430023 5.190934 5.953017 4.134143 35 H 6.319833 4.864813 5.706907 4.855059 6.508482 36 H 5.987950 5.799209 4.310921 6.371328 6.459729 37 H 6.876814 4.681376 5.933978 5.332521 7.535324 38 H 3.771944 5.618758 5.064295 5.613417 3.253634 39 H 4.686755 7.215977 3.373129 7.353779 4.248611 40 H 4.576655 8.516299 2.162657 9.981156 5.824628 41 H 5.648986 9.387090 2.140922 9.782595 5.311075 42 H 1.081176 6.848169 4.882722 8.255963 3.151150 43 H 7.545247 1.079838 9.791159 2.941991 8.480707 44 H 3.134362 8.546856 5.754875 8.764154 1.080414 45 H 9.151754 2.730054 11.315508 2.161485 9.687350 46 H 7.431192 4.028047 8.798816 2.145881 7.197844 47 H 10.952630 5.071801 13.167741 3.406368 11.125370 48 H 9.584094 5.889877 11.097373 3.406282 9.060904 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806697 6.148993 8.075954 7.527909 8.390403 33 H 5.777847 4.945377 6.873924 6.188591 7.049737 34 H 6.985802 6.416508 8.216175 7.736870 8.546351 35 H 6.174883 4.652197 7.114083 5.834932 6.967782 36 H 7.647695 6.341393 8.703453 7.575813 8.671486 37 H 6.463124 5.534448 7.556024 6.774797 7.691206 38 H 6.953326 5.251505 7.813111 6.339540 7.545570 39 H 8.744648 6.943015 9.630159 8.022115 9.308785 40 H 11.152236 10.223580 12.387282 11.555196 12.571285 41 H 11.163659 9.422928 12.095408 10.502788 11.794654 42 H 9.271261 8.578417 10.424435 9.811892 10.669303 43 H 2.918957 4.303481 4.249724 5.302151 5.278852 44 H 9.937189 8.431407 10.706491 9.320313 10.423675 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374547 3.334604 0.000000 34 H 9.924510 2.566981 1.782948 0.000000 35 H 8.216357 3.061722 4.256660 4.694777 0.000000 36 H 9.955444 2.505353 4.743356 4.526531 1.777876 37 H 9.003803 2.489527 4.906078 4.832814 1.774882 38 H 8.724942 4.038435 2.560080 3.504352 3.444072 39 H 10.465633 4.291175 4.512844 4.671381 3.443203 40 H 13.936269 4.519369 6.127595 4.697639 6.468638 41 H 12.945143 5.776035 6.578453 6.220289 5.492457 42 H 11.977010 4.679810 3.639188 2.536347 6.705850 43 H 6.621320 5.168724 4.626618 5.191905 5.927372 44 H 11.452037 6.865459 4.777054 5.185850 7.122939 45 H 4.587883 6.828329 5.988044 6.993167 6.630785 46 H 4.602632 5.585736 4.437690 5.914287 3.810980 47 H 2.673018 8.952831 7.771446 9.058231 8.129091 48 H 2.673021 8.063411 6.671897 8.275762 6.063590 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955961 4.797240 0.000000 39 H 3.077624 4.621778 2.399855 0.000000 40 H 4.995297 6.212448 5.991677 4.955479 0.000000 41 H 4.453618 6.224432 4.735077 2.503623 4.296628 42 H 6.210684 6.993558 4.582510 5.349916 4.206039 43 H 6.844194 5.659196 6.596719 8.270925 9.355812 44 H 7.145234 8.296227 3.771424 4.611074 6.599781 45 H 7.949023 6.662809 7.476511 9.249042 11.191676 46 H 5.522671 4.943139 4.327226 5.919803 9.460118 47 H 9.684744 8.462113 8.848635 10.690294 13.295990 48 H 7.829899 7.198183 6.429660 8.000190 11.895217 41 42 43 44 45 41 H 0.000000 42 H 6.132345 0.000000 43 H 10.429065 7.498116 0.000000 44 H 5.515665 4.167305 9.335126 0.000000 45 H 11.601655 9.297563 2.271425 10.387089 0.000000 46 H 8.400239 7.998494 4.771069 7.636430 4.294261 47 H 13.148897 11.253801 4.707470 11.655083 2.462724 48 H 10.447414 10.229889 6.321815 9.306478 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893473 0.0618527 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4452427644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000436 -0.000002605 -0.000001849 2 9 0.000000294 -0.000002388 -0.000000646 3 9 -0.000000010 0.000001258 -0.000000263 4 8 -0.000000229 0.000001406 0.000000619 5 7 0.000000191 -0.000001127 0.000003038 6 7 0.000000034 0.000000130 -0.000001326 7 7 -0.000000655 -0.000000093 0.000003540 8 7 -0.000000646 -0.000001902 0.000004275 9 7 -0.000000361 0.000002714 0.000000114 10 6 -0.000000135 0.000000126 -0.000000105 11 6 0.000000161 -0.000000415 -0.000001648 12 6 -0.000000024 -0.000001407 0.000001242 13 6 0.000000018 0.000000350 0.000000027 14 6 0.000000097 0.000001043 -0.000002858 15 6 0.000000118 -0.000001557 -0.000001633 16 6 0.000000084 -0.000000790 -0.000000416 17 6 -0.000000067 0.000001841 0.000000370 18 6 0.000000211 -0.000000941 -0.000001116 19 6 0.000000312 -0.000000613 -0.000000267 20 6 -0.000000161 0.000002209 0.000000109 21 6 -0.000000029 -0.000001789 0.000003515 22 6 0.000000394 -0.000003198 -0.000001694 23 6 -0.000000343 0.000000941 -0.000000357 24 6 0.000000135 -0.000000278 -0.000001002 25 6 0.000000277 0.000000799 0.000005256 26 6 0.000000182 -0.000001149 -0.000001346 27 6 -0.000000034 0.000001345 -0.000000438 28 6 0.000000055 -0.000000280 -0.000001027 29 6 -0.000000109 0.000002048 -0.000000211 30 6 -0.000000160 0.000001281 -0.000000467 31 6 -0.000000063 0.000002101 -0.000000103 32 1 0.000000258 -0.000001413 -0.000002050 33 1 0.000000144 -0.000001468 0.000001534 34 1 0.000000189 -0.000002538 0.000000786 35 1 -0.000000045 0.000001992 -0.000002376 36 1 0.000000043 0.000001457 -0.000002926 37 1 0.000000197 0.000000646 -0.000004018 38 1 -0.000000243 0.000001490 0.000001716 39 1 -0.000000307 0.000002872 0.000000420 40 1 0.000000131 -0.000001590 -0.000000764 41 1 -0.000000362 0.000003438 0.000000286 42 1 0.000000144 -0.000003149 0.000002934 43 1 0.000000426 -0.000003765 -0.000001647 44 1 -0.000000470 0.000001008 0.000005715 45 1 0.000000304 -0.000002345 -0.000001658 46 1 -0.000000232 0.000001906 -0.000000327 47 1 0.000000145 -0.000000935 -0.000001197 48 1 -0.000000297 0.000003336 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005715 RMS 0.000001590 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 0.000000093 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= 1.00D-11 DEPred=-4.11D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.19413190D-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= 2.52095612D-03 Quartic linear search produced a step of -0.57693. Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 -0.00000 0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 -0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 -0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 -0.00000 0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 0.00000 0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 0.00000 -0.00000 0.00000 0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 -0.00000 -0.00000 -0.00000 -0.00000 1.91283 A5 2.26438 -0.00000 -0.00000 0.00000 -0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 -0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 -0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 0.00000 1.91019 A14 1.92884 -0.00000 -0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 -0.00000 0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 0.00000 1.85782 A18 1.92031 -0.00000 -0.00000 0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 0.00000 1.88255 A21 1.92802 -0.00000 -0.00000 0.00000 -0.00000 1.92802 A22 1.89974 0.00000 0.00000 -0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 -0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 -0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 -0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 -0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 -0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 -0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 -0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A55 2.13934 -0.00000 -0.00000 -0.00000 -0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25125 A60 2.06693 0.00000 -0.00000 0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 -0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 0.00000 2.11875 A64 2.08432 -0.00000 -0.00000 0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 -0.00000 0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 -0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 -0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 -0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 -0.00000 -0.00000 -0.00000 -0.00000 2.08815 A79 2.10339 0.00000 0.00000 0.00000 0.00000 2.10340 A80 2.09164 -0.00000 -0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 A85 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00632 -0.00000 -0.00001 -0.00000 -0.00001 0.00632 D2 -3.13606 -0.00000 -0.00000 -0.00000 -0.00000 -3.13607 D3 -0.00640 0.00000 0.00001 0.00000 0.00001 -0.00640 D4 3.12610 0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 0.00000 0.00000 -0.00000 0.00000 -2.89204 D6 -0.81316 0.00000 0.00000 -0.00000 0.00000 -0.81315 D7 1.30979 -0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02887 0.00000 -0.00001 -0.00000 -0.00001 3.02887 D9 0.01458 0.00000 0.00000 0.00000 0.00000 0.01459 D10 -1.02099 -0.00000 -0.00001 0.00000 -0.00001 -1.02100 D11 1.05515 -0.00000 -0.00001 -0.00000 -0.00001 1.05514 D12 3.12548 -0.00000 -0.00001 -0.00000 -0.00001 3.12547 D13 1.96443 -0.00000 -0.00003 -0.00000 -0.00003 1.96440 D14 -2.24261 -0.00000 -0.00003 -0.00000 -0.00003 -2.24264 D15 -0.17228 -0.00000 -0.00003 -0.00000 -0.00003 -0.17231 D16 -0.02049 0.00000 -0.00000 -0.00000 -0.00000 -0.02049 D17 3.12742 -0.00000 -0.00000 0.00000 -0.00000 3.12741 D18 -3.01885 0.00000 0.00001 0.00000 0.00002 -3.01884 D19 0.12905 -0.00000 0.00001 0.00000 0.00001 0.12906 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D22 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D23 -3.13458 -0.00000 -0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00440 -0.00000 -0.00001 -0.00000 -0.00001 -0.00441 D25 3.13183 0.00000 -0.00000 -0.00000 -0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 0.00000 -0.00000 0.01641 D27 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00736 0.00000 0.00001 0.00000 0.00001 -0.00735 D29 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D30 -0.91947 0.00000 -0.00000 0.00000 0.00000 -0.91947 D31 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23168 D32 -3.00159 -0.00000 -0.00000 0.00000 -0.00000 -3.00159 D33 -2.98548 -0.00000 -0.00000 0.00000 -0.00000 -2.98548 D34 -0.83433 -0.00000 -0.00000 0.00000 -0.00000 -0.83433 D35 1.21559 -0.00000 -0.00000 0.00000 -0.00000 1.21559 D36 1.17445 0.00000 -0.00000 0.00000 -0.00000 1.17444 D37 -2.95759 0.00000 -0.00000 0.00000 -0.00000 -2.95759 D38 -0.90768 0.00000 -0.00000 0.00000 -0.00000 -0.90768 D39 1.29184 0.00000 0.00000 0.00000 0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 -0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 -0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D46 -2.91217 -0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 0.00000 0.00000 1.26041 D48 -3.03933 0.00000 0.00000 -0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 -0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 -0.00000 0.00000 -0.93265 D53 2.21126 0.00000 0.00000 -0.00000 0.00000 2.21126 D54 1.10814 -0.00000 -0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 -0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 -0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05887 0.00000 -0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 -0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 0.00000 -0.00000 -0.00000 -0.00000 1.03023 D60 -3.12619 0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 0.00000 -0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 0.00000 -0.00000 -0.00000 -0.00000 -1.03710 D63 1.86225 -0.00000 0.00000 0.00000 0.00000 1.86226 D64 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-0.00000 0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 -0.00000 0.00000 3.13392 D84 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00557 -0.00000 -0.00000 -0.00000 -0.00001 0.00556 D86 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12600 D87 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D89 -2.95429 -0.00000 -0.00002 0.00000 -0.00002 -2.95431 D90 0.18748 -0.00000 -0.00002 -0.00000 -0.00002 0.18746 D91 0.19618 -0.00000 -0.00002 -0.00000 -0.00002 0.19616 D92 -2.94523 -0.00000 -0.00002 -0.00000 -0.00002 -2.94526 D93 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D99 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 -0.00000 -0.00000 0.02233 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 -0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.858459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560134 2.612001 2 9 0 -3.552208 -0.911037 1.745662 3 9 0 -6.943076 -0.983052 -1.477801 4 8 0 -0.785014 0.298134 -1.230234 5 7 0 -2.192986 2.003645 0.779015 6 7 0 1.566532 -1.041453 0.239805 7 7 0 -1.985883 2.739943 -0.332044 8 7 0 -3.815941 3.469118 0.763780 9 7 0 8.688783 0.796574 -1.724853 10 6 0 -1.505403 -0.183543 -0.122293 11 6 0 -0.868995 -1.543428 0.285281 12 6 0 -1.379014 0.831674 1.039051 13 6 0 -2.976903 -0.398786 -0.489387 14 6 0 -0.780940 -2.493032 -0.912063 15 6 0 0.495679 -1.356660 0.897387 16 6 0 -3.934027 -0.757217 0.457710 17 6 0 -3.423585 -0.245654 -1.802504 18 6 0 2.664845 -0.936499 1.069394 19 6 0 -5.270648 -0.959331 0.161965 20 6 0 -4.756604 -0.439917 -2.153059 21 6 0 -3.293472 2.441140 1.410268 22 6 0 2.410084 -1.179602 2.391555 23 6 0 -5.655599 -0.793385 -1.159917 24 6 0 3.969122 -0.574429 0.483277 25 6 0 -2.982716 3.607690 -0.296095 26 6 0 5.153930 -0.668066 1.225159 27 6 0 4.027197 -0.127057 -0.842699 28 6 0 6.370078 -0.314325 0.662830 29 6 0 5.239214 0.227664 -1.415829 30 6 0 6.414219 0.135999 -0.662037 31 6 0 7.674201 0.501948 -1.251085 32 1 0 -1.523721 -1.975476 1.049584 33 1 0 -0.333121 1.138594 1.117534 34 1 0 -1.706389 0.406857 1.987936 35 1 0 -0.117199 -2.072662 -1.668208 36 1 0 -1.769026 -2.648659 -1.351134 37 1 0 -0.384579 -3.459314 -0.593075 38 1 0 -1.019296 1.235609 -1.346963 39 1 0 -2.698142 0.024347 -2.560903 40 1 0 -5.980146 -1.232969 0.932574 41 1 0 -5.100879 -0.322023 -3.173285 42 1 0 -3.660529 1.989049 2.321215 43 1 0 3.088543 -1.148510 3.231064 44 1 0 -3.105064 4.364409 -1.057476 45 1 0 5.132283 -1.031799 2.246764 46 1 0 3.108901 -0.059913 -1.414115 47 1 0 7.285555 -0.389863 1.238624 48 1 0 5.282088 0.576218 -2.441598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437717 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536149 4.239743 6.294796 0.000000 5 N 4.972932 3.358164 6.047886 2.988015 0.000000 6 N 2.561387 5.337239 8.681417 3.079818 4.867992 7 N 5.886514 4.483290 6.304538 2.865529 1.348880 8 N 7.040621 4.496600 5.884341 4.818479 2.186739 9 N 9.346852 12.837533 15.734773 9.499784 11.231174 10 C 3.803255 2.864946 5.660822 1.406594 2.463517 11 C 2.835444 3.119657 6.349562 2.386460 3.818173 12 C 3.568444 2.873868 6.370758 2.405651 1.450408 13 C 4.986777 2.364069 4.129026 2.416388 2.827551 14 C 3.954433 4.152847 6.369617 2.809246 5.007367 15 C 1.745486 4.159752 7.817683 2.984173 4.305180 16 C 5.219132 1.352134 3.584909 3.725481 3.279759 17 C 6.216641 3.612307 3.610541 2.754135 3.638401 18 C 2.535675 6.253778 9.939945 4.325983 5.685709 19 C 6.529111 2.337405 2.342309 4.862135 4.316478 20 C 7.368808 4.107621 2.351941 4.143653 4.597846 21 C 5.815130 3.378835 5.778030 4.225765 1.341996 22 C 1.715946 6.003185 10.123840 5.050714 5.824225 23 C 7.474325 3.588939 1.339634 4.991889 4.855154 24 C 3.982023 7.633959 11.094542 5.128283 6.686217 25 C 7.007669 4.991191 6.177037 4.081136 2.086264 26 C 4.701166 8.725067 12.399304 6.498734 7.830342 27 C 4.971840 8.047461 11.021931 4.846477 6.772040 28 C 6.076208 9.999018 13.500725 7.426583 8.872009 29 C 6.289648 9.411736 12.242461 6.027498 7.950412 30 C 6.757452 10.306452 13.428889 7.223440 8.924612 31 C 8.191466 11.705096 14.694264 8.461695 10.185174 32 H 2.791067 2.394225 6.061517 3.303417 4.044073 33 H 3.269994 3.867565 7.411386 2.534283 2.078943 34 H 3.209280 2.280919 6.431645 3.349234 2.061067 35 H 4.397434 4.980278 6.914919 2.501694 5.187877 36 H 4.821215 3.973564 5.437011 3.109098 5.134317 37 H 3.894863 4.690125 7.066009 3.832067 5.915816 38 H 5.159954 4.537408 6.326985 0.973331 2.547000 39 H 6.416323 4.488972 4.495267 2.346423 3.915080 40 H 6.945638 2.580627 2.607604 5.831931 4.984158 41 H 8.321790 5.190506 2.589462 4.773545 5.430031 42 H 5.669815 2.958630 5.834468 4.872430 2.128915 43 H 2.452485 6.808994 11.083058 6.082796 6.621418 44 H 7.964796 5.990647 6.595631 4.684770 3.126946 45 H 4.427668 8.699775 12.636813 6.990897 8.063980 46 H 4.900802 7.421522 10.094478 3.914662 6.097385 47 H 6.778661 10.862128 14.497750 8.467743 9.786872 48 H 7.115445 9.888875 12.361830 6.193097 8.263572 6 7 8 9 10 6 N 0.000000 7 N 5.219734 0.000000 8 N 7.042075 2.254249 0.000000 9 N 7.613453 10.939154 13.027044 0.000000 10 C 3.209971 2.970122 4.411988 10.365821 0.000000 11 C 2.487135 4.469429 5.834301 10.043275 1.555770 12 C 3.581012 2.426866 3.601457 10.440351 1.547696 13 C 4.646240 3.295223 4.151517 11.791670 1.531796 14 C 2.990737 5.401142 6.896877 10.057723 2.546041 15 C 1.295568 4.944877 6.472716 8.867892 2.533827 16 C 5.512207 4.080331 4.239048 12.903999 2.561977 17 C 5.450284 3.625331 4.532029 12.157373 2.550762 18 C 1.380407 6.091759 7.842413 6.862884 4.402048 19 C 6.838117 4.971756 4.699949 14.195386 3.854831 20 C 6.787466 4.593963 4.967228 13.508912 3.841881 21 C 6.092461 2.198801 1.321991 12.494319 3.526315 22 C 2.315317 6.488863 7.938742 7.763514 4.758424 23 C 7.360702 5.161065 5.025324 14.443282 4.321192 24 C 2.459640 6.863810 8.777024 5.388013 5.521768 25 C 6.526667 1.322102 1.355286 12.089980 4.072605 26 C 3.738952 8.063270 9.888768 4.831451 6.811542 27 C 2.839509 6.681137 8.776563 4.833391 5.579591 28 C 4.876650 8.952118 10.866444 3.508777 7.915600 29 C 4.223787 7.725812 9.861721 3.509797 6.879839 30 C 5.069495 8.800632 10.853515 2.596070 7.944421 31 C 6.473674 9.958437 12.036906 1.157859 9.274114 32 H 3.328334 4.935348 5.914352 10.939698 2.141181 33 H 3.021870 2.719782 4.205534 9.465246 2.158578 34 H 3.983162 3.302077 3.914870 11.045192 2.200462 35 H 2.745698 5.332774 7.092713 9.261805 2.808155 36 H 4.029906 5.488406 6.788956 11.017035 2.767010 37 H 3.216609 6.408049 7.849743 10.085604 3.494075 38 H 3.793331 2.056057 4.155119 9.725346 1.936520 39 H 5.212230 3.584631 4.916242 11.443660 2.722620 40 H 7.580829 5.773857 5.178986 15.045213 4.715652 41 H 7.524702 5.210708 5.614650 13.910571 4.717539 42 H 6.390491 3.226154 2.154151 13.049834 3.916051 43 H 3.357917 7.318853 8.664980 7.727040 5.768926 44 H 7.261549 2.101835 2.150317 12.339759 4.910942 45 H 4.091767 8.458403 10.125621 5.636078 7.098651 46 H 2.465315 5.913281 8.071600 5.653778 4.793317 47 H 5.842040 9.910713 11.762670 3.486958 8.898067 48 H 4.859232 7.871170 10.070622 3.488245 7.212935 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168956 3.064413 1.393396 3.851142 4.491653 17 C 3.545277 3.662696 1.395439 3.581503 4.887164 18 C 3.670317 4.413633 5.877776 4.268770 2.216169 19 C 4.441950 4.372847 2.449436 4.864489 5.826597 20 C 4.719824 4.818156 2.436562 4.643410 6.142647 21 C 4.797964 2.528503 3.431339 6.004339 5.389248 22 C 3.914220 4.497973 6.158663 4.777198 2.434920 23 C 5.055960 5.075968 2.789396 5.168417 6.510606 24 C 4.938172 5.557749 7.015995 5.309529 3.584436 25 C 5.598199 3.472858 4.011141 6.515063 6.178058 26 C 6.158348 6.705462 8.314001 6.566650 4.720265 27 C 5.220263 5.804074 7.018268 5.359182 4.124494 28 C 7.352375 7.842403 9.418110 7.639641 5.970766 29 C 6.583370 7.084647 8.291882 6.625574 5.510189 30 C 7.534128 8.007006 9.407920 7.664504 6.299917 31 C 8.917970 9.344204 10.716226 8.976316 7.720203 32 H 1.095212 2.810898 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184317 2.638497 34 H 2.721006 1.089966 2.898343 4.204260 3.024631 35 H 2.159029 4.166126 3.517014 1.090422 2.733232 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761479 3.748615 39 H 3.728868 3.918105 2.132587 3.568128 4.905858 40 H 5.161321 5.044255 3.425975 5.658815 6.477102 41 H 5.600209 5.738211 3.423518 5.337441 6.997306 42 H 4.941263 2.861603 3.750812 6.231787 5.522238 43 H 4.949314 5.355849 7.154962 5.826332 3.494613 44 H 6.457983 4.455883 4.798664 7.242044 7.036865 45 H 6.334392 6.879542 8.581732 6.861457 4.839882 46 H 4.573010 5.191757 6.164979 4.615516 3.722033 47 H 8.290734 8.752528 10.406928 8.609130 6.866845 48 H 7.054402 7.520004 8.542405 6.965635 6.147727 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767130 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391965 8.106091 2.427626 0.000000 21 C 3.398112 4.190191 6.857564 4.126825 4.810254 22 C 6.645744 7.245280 1.368252 8.000827 8.518337 23 C 2.362590 2.386381 8.615109 1.386758 1.385446 24 C 7.905304 7.744998 1.475048 9.253364 9.116285 25 C 4.530522 4.160757 7.376257 5.128561 4.793550 26 C 9.120740 9.105983 2.508358 10.482702 10.472970 27 C 8.091308 7.513284 2.483405 9.388927 8.886512 28 C 10.315659 10.099427 3.779040 11.669336 11.478156 29 C 9.414271 8.684333 3.762842 10.693718 10.045176 30 C 10.446907 9.911039 4.266838 11.764983 11.284596 31 C 11.800696 11.136598 5.705032 13.103479 12.499023 32 H 2.764787 3.838772 4.315548 3.982447 4.802749 33 H 4.122620 4.471435 3.646386 5.449181 5.723258 34 H 2.942623 4.212121 4.664334 4.231380 5.212358 35 H 4.562686 3.779971 4.065108 5.580957 4.942167 36 H 3.396572 2.952242 5.333822 4.171889 3.800954 37 H 4.583018 4.585399 4.292713 5.540187 5.537591 38 H 3.965332 2.860466 4.912202 5.016834 4.174285 39 H 3.354143 1.083668 6.547054 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330080 4.696286 7.080695 3.993468 5.207724 43 H 7.560496 8.280083 2.212981 8.906808 9.541343 44 H 5.405000 4.680727 8.118809 5.875288 5.197061 45 H 9.245220 9.498288 2.735605 10.610024 10.839689 46 H 7.320711 6.546657 2.670844 8.573787 7.909274 47 H 11.252724 11.133505 4.656008 12.615139 12.510780 48 H 9.752990 8.767705 4.633069 10.977098 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.826657 0.000000 23 C 4.758954 8.821415 0.000000 24 C 7.918222 2.537393 9.766436 0.000000 25 C 2.090236 7.695708 5.221106 8.150190 0.000000 26 C 9.003334 3.025036 11.070240 1.401045 9.316722 27 C 8.078595 3.766074 9.710879 1.400616 7.961532 28 C 10.076480 4.406671 12.172461 2.421670 10.187075 29 C 9.257053 4.947782 10.945546 2.421382 8.959828 30 C 10.190553 5.204645 12.115780 2.791943 10.024417 31 C 11.451336 6.618713 13.392899 4.230154 11.141253 32 H 4.771646 4.231917 4.832355 5.696926 5.925476 33 H 3.247460 3.810818 6.103122 4.673973 3.887819 34 H 2.644019 4.430024 5.190936 5.953012 4.134143 35 H 6.319821 4.864812 5.706907 4.855060 6.508478 36 H 5.987932 5.799207 4.310923 6.371329 6.459726 37 H 6.876801 4.681372 5.933981 5.332524 7.535321 38 H 3.771937 5.618755 5.064297 5.613406 3.253630 39 H 4.686737 7.215976 3.373129 7.353773 4.248610 40 H 4.576624 8.516304 2.162656 9.981156 5.824620 41 H 5.648960 9.387089 2.140922 9.782590 5.311071 42 H 1.081176 6.848185 4.882676 8.255968 3.151150 43 H 7.545264 1.079838 9.791162 2.941993 8.480712 44 H 3.134362 8.546855 5.754873 8.764140 1.080414 45 H 9.151742 2.730051 11.315508 2.161486 9.687322 46 H 7.431204 4.028049 8.798810 2.145881 7.197853 47 H 10.952618 5.071800 13.167737 3.406368 11.125340 48 H 9.584103 5.889879 11.097365 3.406282 9.060904 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806700 6.148990 8.075956 7.527907 8.390403 33 H 5.777831 4.945378 6.873908 6.188590 7.049727 34 H 6.985790 6.416508 8.216163 7.736868 8.546344 35 H 6.174889 4.652189 7.114088 5.834925 6.967781 36 H 7.647702 6.341387 8.703458 7.575807 8.671486 37 H 6.463136 5.534440 7.556034 6.774790 7.691208 38 H 6.953309 5.251499 7.813093 6.339531 7.545555 39 H 8.744640 6.943006 9.630149 8.022104 9.308774 40 H 11.152236 10.223579 12.387280 11.555193 12.571282 41 H 11.163653 9.422920 12.095400 10.502777 11.794644 42 H 9.271261 8.578426 10.424435 9.811901 10.669308 43 H 2.918956 4.303485 4.249725 5.302155 5.278855 44 H 9.937163 8.431402 10.706462 9.320304 10.423654 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374537 3.334603 0.000000 34 H 9.924503 2.566979 1.782948 0.000000 35 H 8.216357 3.061722 4.256659 4.694777 0.000000 36 H 9.955444 2.505353 4.743356 4.526532 1.777876 37 H 9.003805 2.489527 4.906076 4.832812 1.774882 38 H 8.724926 4.038435 2.560077 3.504351 3.444073 39 H 10.465621 4.291174 4.512845 4.671383 3.443199 40 H 13.936265 4.519373 6.127595 4.697640 6.468640 41 H 12.945132 5.776036 6.578453 6.220291 5.492455 42 H 11.977015 4.679792 3.639199 2.536349 6.705832 43 H 6.621323 5.168724 4.626623 5.191908 5.927369 44 H 11.452014 6.865457 4.777051 5.185850 7.122936 45 H 4.587883 6.828335 5.988022 6.993151 6.630797 46 H 4.602633 5.585730 4.437700 5.914292 3.810963 47 H 2.673017 8.952835 7.771426 9.058217 8.129099 48 H 2.673021 8.063406 6.671900 8.275763 6.063579 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955965 4.797241 0.000000 39 H 3.077623 4.621776 2.399860 0.000000 40 H 4.995301 6.212454 5.991678 4.955479 0.000000 41 H 4.453619 6.224432 4.735080 2.503623 4.296627 42 H 6.210658 6.993539 4.582501 5.349890 4.205990 43 H 6.844192 5.659190 6.596719 8.270925 9.355818 44 H 7.145234 8.296225 3.771421 4.611075 6.599776 45 H 7.949036 6.662829 7.476493 9.249036 11.191678 46 H 5.522657 4.943120 4.327228 5.919795 9.460116 47 H 9.684753 8.462128 8.848614 10.690284 13.295989 48 H 7.829888 7.198171 6.429655 8.000179 11.895213 41 42 43 44 45 41 H 0.000000 42 H 6.132307 0.000000 43 H 10.429065 7.498138 0.000000 44 H 5.515666 4.167306 9.335129 0.000000 45 H 11.601652 9.297559 2.271418 10.387057 0.000000 46 H 8.400230 7.998508 4.771074 7.636438 4.294261 47 H 13.148889 11.253798 4.707469 11.655048 2.462724 48 H 10.447401 10.229901 6.321820 9.306476 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618528 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4462764748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-849.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000337 -0.000003229 -0.000001855 2 9 0.000000255 -0.000002392 -0.000000610 3 9 -0.000000129 0.000001245 -0.000000298 4 8 -0.000000149 0.000001467 0.000000577 5 7 -0.000000164 -0.000001075 0.000002564 6 7 0.000000143 -0.000000186 -0.000001193 7 7 -0.000000338 0.000000144 0.000003807 8 7 -0.000000304 -0.000001060 0.000004817 9 7 -0.000000248 0.000002782 0.000000110 10 6 -0.000000038 0.000000041 0.000000094 11 6 0.000000139 -0.000000405 -0.000001613 12 6 0.000000067 -0.000001318 0.000001308 13 6 -0.000000071 0.000000339 -0.000000075 14 6 0.000000090 0.000001020 -0.000002824 15 6 0.000000216 -0.000001031 -0.000001641 16 6 0.000000160 -0.000000867 -0.000000377 17 6 -0.000000153 0.000001874 0.000000249 18 6 0.000000246 -0.000001105 -0.000001462 19 6 0.000000077 -0.000000606 -0.000000433 20 6 -0.000000204 0.000002208 0.000000101 21 6 0.000000199 -0.000002151 0.000003572 22 6 0.000000404 -0.000002694 -0.000001645 23 6 -0.000000056 0.000000956 -0.000000214 24 6 0.000000076 -0.000000304 -0.000001058 25 6 -0.000000168 -0.000000001 0.000004679 26 6 0.000000006 -0.000001149 -0.000001336 27 6 -0.000000127 0.000001256 -0.000000316 28 6 0.000000094 -0.000000417 -0.000000763 29 6 -0.000000399 0.000002116 -0.000000281 30 6 -0.000000134 0.000001276 -0.000000444 31 6 0.000000012 0.000002110 -0.000000230 32 1 0.000000267 -0.000001412 -0.000002110 33 1 0.000000001 -0.000001423 0.000001560 34 1 0.000000193 -0.000002563 0.000000770 35 1 -0.000000039 0.000001984 -0.000002377 36 1 0.000000052 0.000001484 -0.000002899 37 1 0.000000188 0.000000662 -0.000004035 38 1 -0.000000249 0.000001497 0.000001718 39 1 -0.000000311 0.000002857 0.000000455 40 1 0.000000182 -0.000001600 -0.000000701 41 1 -0.000000342 0.000003428 0.000000296 42 1 0.000000071 -0.000003098 0.000002960 43 1 0.000000449 -0.000003705 -0.000001599 44 1 -0.000000485 0.000001045 0.000005754 45 1 0.000000359 -0.000002353 -0.000001729 46 1 -0.000000103 0.000001943 -0.000000299 47 1 0.000000217 -0.000000963 -0.000001175 48 1 -0.000000291 0.000003374 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005754 RMS 0.000001583 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 0.000000053 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -6.23D-11 DEPred=-3.86D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.42409600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26438 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 0.00000 -0.00000 -0.00000 2.04847 A41 2.16011 0.00000 0.00000 -0.00000 -0.00000 2.16011 A42 2.12729 0.00000 0.00000 -0.00000 -0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 A44 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A45 2.00322 -0.00000 0.00000 0.00000 0.00000 2.00322 A46 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A47 2.20461 -0.00000 0.00000 -0.00000 -0.00000 2.20461 A48 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 A49 2.11507 0.00000 0.00000 -0.00000 -0.00000 2.11507 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06745 -0.00000 0.00000 -0.00000 -0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 -0.00000 0.00000 -0.00000 -0.00000 2.21806 A57 1.92146 0.00000 0.00000 -0.00000 -0.00000 1.92146 A58 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 -0.00000 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0.00000 0.00000 0.00000 0.00843 D104 -3.11944 -0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D119 3.13361 0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 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 0.000023 0.000004 NO Predicted change in Energy=-1.256383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751444 -1.560151 2.611996 2 9 0 -3.552203 -0.911018 1.745670 3 9 0 -6.943086 -0.983044 -1.477776 4 8 0 -0.785017 0.298116 -1.230249 5 7 0 -2.192971 2.003643 0.778998 6 7 0 1.566529 -1.041463 0.239802 7 7 0 -1.985876 2.739931 -0.332070 8 7 0 -3.815909 3.469135 0.763775 9 7 0 8.688775 0.796618 -1.724829 10 6 0 -1.505402 -0.183552 -0.122302 11 6 0 -0.868998 -1.543438 0.285275 12 6 0 -1.379003 0.831671 1.039036 13 6 0 -2.976905 -0.398791 -0.489387 14 6 0 -0.780945 -2.493044 -0.912067 15 6 0 0.495676 -1.356672 0.897382 16 6 0 -3.934027 -0.757207 0.457718 17 6 0 -3.423593 -0.245670 -1.802503 18 6 0 2.664841 -0.936509 1.069392 19 6 0 -5.270651 -0.959317 0.161982 20 6 0 -4.756615 -0.439929 -2.153050 21 6 0 -3.293442 2.441155 1.410264 22 6 0 2.410078 -1.179615 2.391553 23 6 0 -5.655607 -0.793381 -1.159900 24 6 0 3.969117 -0.574431 0.483279 25 6 0 -2.982700 3.607689 -0.296113 26 6 0 5.153927 -0.668090 1.225155 27 6 0 4.027190 -0.127028 -0.842687 28 6 0 6.370075 -0.314338 0.662833 29 6 0 5.239207 0.227703 -1.415811 30 6 0 6.414212 0.136018 -0.662024 31 6 0 7.674194 0.501981 -1.251066 32 1 0 -1.523725 -1.975484 1.049579 33 1 0 -0.333108 1.138586 1.117512 34 1 0 -1.706375 0.406860 1.987924 35 1 0 -0.117200 -2.072678 -1.668212 36 1 0 -1.769030 -2.648667 -1.351140 37 1 0 -0.384590 -3.459327 -0.593077 38 1 0 -1.019297 1.235591 -1.346983 39 1 0 -2.698152 0.024320 -2.560908 40 1 0 -5.980146 -1.232943 0.932597 41 1 0 -5.100894 -0.322043 -3.173275 42 1 0 -3.660491 1.989076 2.321221 43 1 0 3.088537 -1.148520 3.231062 44 1 0 -3.105051 4.364403 -1.057499 45 1 0 5.132281 -1.031849 2.246752 46 1 0 3.108893 -0.059870 -1.414100 47 1 0 7.285553 -0.389891 1.238623 48 1 0 5.282078 0.576281 -2.441572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437710 0.000000 3 F 8.732988 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972936 3.358157 6.047886 2.988015 0.000000 6 N 2.561388 5.337235 8.681419 3.079820 4.867982 7 N 5.886522 4.483281 6.304531 2.865527 1.348880 8 N 7.040621 4.496599 5.884359 4.818485 2.186739 9 N 9.346851 12.837520 15.734780 9.499781 11.231137 10 C 3.803257 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119662 6.349562 2.386460 3.818174 12 C 3.568447 2.873865 6.370758 2.405651 1.450408 13 C 4.986775 2.364069 4.129026 2.416388 2.827551 14 C 3.954431 4.152859 6.369624 2.809240 5.007366 15 C 1.745486 4.159750 7.817682 2.984177 4.305178 16 C 5.219126 1.352134 3.584909 3.725481 3.279756 17 C 6.216638 3.612307 3.610541 2.754135 3.638405 18 C 2.535675 6.253770 9.939944 4.325987 5.685697 19 C 6.529104 2.337405 2.342309 4.862135 4.316475 20 C 7.368804 4.107621 2.351941 4.143653 4.597850 21 C 5.815128 3.378835 5.778047 4.225769 1.341995 22 C 1.715946 6.003175 10.123835 5.050720 5.824219 23 C 7.474318 3.588939 1.339635 4.991889 4.855154 24 C 3.982022 7.633949 11.094543 5.128285 6.686198 25 C 7.007674 4.991185 6.177040 4.081139 2.086264 26 C 4.701165 8.725058 12.399305 6.498740 7.830333 27 C 4.971839 8.047449 11.021936 4.846472 6.772003 28 C 6.076208 9.999008 13.500727 7.426587 8.871994 29 C 6.289647 9.411723 12.242467 6.027492 7.950372 30 C 6.757451 10.306440 13.428894 7.223438 8.924582 31 C 8.191465 11.705083 14.694270 8.461693 10.185140 32 H 2.791065 2.394233 6.061512 3.303416 4.044076 33 H 3.270002 3.867562 7.411386 2.534284 2.078944 34 H 3.209279 2.280915 6.431645 3.349234 2.061067 35 H 4.397431 4.980290 6.914932 2.501690 5.187875 36 H 4.821214 3.973582 5.437020 3.109087 5.134316 37 H 3.894861 4.690138 7.066014 3.832064 5.915816 38 H 5.159962 4.537406 6.326984 0.973331 2.547000 39 H 6.416322 4.488972 4.495267 2.346423 3.915086 40 H 6.945628 2.580626 2.607604 5.831931 4.984153 41 H 8.321786 5.190506 2.589462 4.773545 5.430036 42 H 5.669808 2.958637 5.834493 4.872436 2.128915 43 H 2.452486 6.808982 11.083050 6.082802 6.621411 44 H 7.964803 5.990640 6.595630 4.684772 3.126947 45 H 4.427668 8.699767 12.636811 6.990906 8.063984 46 H 4.900801 7.421509 10.094483 3.914651 6.097337 47 H 6.778661 10.862119 14.497752 8.467749 9.786862 48 H 7.115443 9.888861 12.361838 6.193087 8.263521 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042065 2.254249 0.000000 9 N 7.613455 10.939123 13.026996 0.000000 10 C 3.209968 2.970119 4.411995 10.365812 0.000000 11 C 2.487135 4.469427 5.834306 10.043277 1.555770 12 C 3.581001 2.426867 3.601458 10.440322 1.547695 13 C 4.646239 3.295218 4.151529 11.791667 1.531797 14 C 2.990740 5.401137 6.896886 10.057736 2.546040 15 C 1.295568 4.944877 6.472714 8.867893 2.533827 16 C 5.512206 4.080323 4.239055 12.903992 2.561977 17 C 5.450285 3.625330 4.532050 12.157378 2.550763 18 C 1.380407 6.091754 7.842399 6.862884 4.402045 19 C 6.838116 4.971747 4.699959 14.195384 3.854831 20 C 6.787469 4.593960 4.967250 13.508920 3.841881 21 C 6.092449 2.198801 1.321991 12.494272 3.526320 22 C 2.315317 6.488865 7.938731 7.763512 4.758423 23 C 7.360704 5.161058 5.025341 14.443286 4.321192 24 C 2.459640 6.863798 8.777000 5.388013 5.521764 25 C 6.526661 1.322102 1.355286 12.089940 4.072607 26 C 3.738950 8.063271 9.888754 4.831452 6.811540 27 C 2.839511 6.681104 8.776521 4.833391 5.579581 28 C 4.876650 8.952111 10.866421 3.508778 7.915597 29 C 4.223789 7.725775 9.861673 3.509797 6.879829 30 C 5.069495 8.800609 10.853477 2.596070 7.944414 31 C 6.473675 9.958410 12.036862 1.157859 9.274106 32 H 3.328334 4.935349 5.914360 10.939700 2.141182 33 H 3.021855 2.719786 4.205531 9.465210 2.158579 34 H 3.983149 3.302077 3.914870 11.045161 2.200462 35 H 2.745699 5.332769 7.092721 9.261817 2.808156 36 H 4.029908 5.488397 6.788967 11.017047 2.767008 37 H 3.216617 6.408045 7.849751 10.085627 3.494074 38 H 3.793331 2.056055 4.155124 9.725334 1.936520 39 H 5.212233 3.584634 4.916264 11.443669 2.722620 40 H 7.580827 5.773846 5.178992 15.045208 4.715652 41 H 7.524705 5.210707 5.614675 13.910584 4.717539 42 H 6.390478 3.226154 2.154151 13.049783 3.916059 43 H 3.357917 7.318854 8.664965 7.727035 5.768925 44 H 7.261545 2.101835 2.150317 12.339722 4.910943 45 H 4.091763 8.458416 10.125620 5.636079 7.098652 46 H 2.465319 5.913234 8.071548 5.653778 4.793303 47 H 5.842039 9.910714 11.762653 3.486959 8.898066 48 H 4.859235 7.871120 10.070562 3.488245 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901052 3.063788 0.000000 15 C 1.507279 2.885018 3.859985 2.489017 0.000000 16 C 3.168958 3.064411 1.393396 3.851152 4.491651 17 C 3.545275 3.662698 1.395439 3.581502 4.887163 18 C 3.670316 4.413621 5.877774 4.268773 2.216169 19 C 4.441952 4.372846 2.449436 4.864500 5.826596 20 C 4.719822 4.818158 2.436562 4.643412 6.142646 21 C 4.797969 2.528503 3.431351 6.004348 5.389244 22 C 3.914220 4.497967 6.158660 4.777199 2.434920 23 C 5.055960 5.075969 2.789396 5.168424 6.510605 24 C 4.938172 5.557731 7.015993 5.309534 3.584436 25 C 5.598201 3.472858 4.011143 6.515065 6.178059 26 C 6.158347 6.705452 8.314001 6.566649 4.720263 27 C 5.220266 5.804042 7.018264 5.359198 4.124495 28 C 7.352375 7.842389 9.418109 7.639643 5.970765 29 C 6.583373 7.084613 8.291879 6.625590 5.510190 30 C 7.534130 8.006981 9.407918 7.664514 6.299917 31 C 8.917971 9.344176 10.716224 8.976328 7.720203 32 H 1.095212 2.810902 2.639338 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184314 2.638494 34 H 2.721006 1.089966 2.898343 4.204261 3.024625 35 H 2.159029 4.166123 3.517021 1.090422 2.733231 36 H 2.170125 4.240025 2.695092 1.092390 3.442963 37 H 2.162588 4.697374 4.012198 1.092042 2.723508 38 H 3.226431 2.446554 2.690522 3.761474 3.748619 39 H 3.728864 3.918108 2.132587 3.568120 4.905858 40 H 5.161324 5.044253 3.425975 5.658828 6.477099 41 H 5.600207 5.738214 3.423517 5.337440 6.997306 42 H 4.941271 2.861603 3.750828 6.231800 5.522234 43 H 4.949314 5.355842 7.154958 5.826333 3.494613 44 H 6.457984 4.455883 4.798666 7.242044 7.036867 45 H 6.334388 6.879542 8.581732 6.861448 4.839878 46 H 4.573015 5.191717 6.164974 4.615540 3.722035 47 H 8.290732 8.752518 10.406927 8.609129 6.866844 48 H 7.054406 7.519964 8.542400 6.965658 6.147729 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629582 6.767131 0.000000 19 C 1.383788 2.789286 7.987236 0.000000 20 C 2.755617 1.391965 8.106092 2.427626 0.000000 21 C 3.398120 4.190209 6.857546 4.126836 4.810274 22 C 6.645737 7.245279 1.368252 8.000820 8.518335 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905299 7.745001 1.475048 9.253360 9.116289 25 C 4.530519 4.160766 7.376249 5.128559 4.793558 26 C 9.120735 9.105986 2.508358 10.482698 10.472973 27 C 8.091302 7.513287 2.483404 9.388925 8.886517 28 C 10.315654 10.099431 3.779040 11.669333 11.478161 29 C 9.414265 8.684337 3.762842 10.693715 10.045183 30 C 10.446901 9.911044 4.266837 11.764981 11.284603 31 C 11.800690 11.136603 5.705032 13.103476 12.499031 32 H 2.764788 3.838765 4.315547 3.982445 4.802742 33 H 4.122618 4.471437 3.646372 5.449180 5.723259 34 H 2.942622 4.212122 4.664318 4.231379 5.212359 35 H 4.562698 3.779977 4.065108 5.580971 4.942176 36 H 3.396586 2.952236 5.333823 4.171904 3.800953 37 H 4.583026 4.585394 4.292720 5.540195 5.537588 38 H 3.965331 2.860467 4.912205 5.016833 4.174285 39 H 3.354143 1.083668 6.547057 3.872909 2.149220 40 H 2.153703 3.871879 8.651150 1.082637 3.412787 41 H 3.838627 2.167530 8.870424 3.399835 1.083183 42 H 3.330095 4.696308 7.080674 3.993488 5.207749 43 H 7.560488 8.280082 2.212981 8.906799 9.541340 44 H 5.404996 4.680735 8.118804 5.875283 5.197067 45 H 9.245216 9.498290 2.735604 10.610020 10.839690 46 H 7.320704 6.546659 2.670844 8.573785 7.909280 47 H 11.252720 11.133510 4.656008 12.615135 12.510785 48 H 9.752983 8.767709 4.633069 10.977096 10.094121 21 22 23 24 25 21 C 0.000000 22 C 6.826642 0.000000 23 C 4.758970 8.821410 0.000000 24 C 7.918196 2.537392 9.766437 0.000000 25 C 2.090236 7.695705 5.221109 8.150174 0.000000 26 C 9.003316 3.025036 11.070239 1.401045 9.316717 27 C 8.078553 3.766071 9.710881 1.400616 7.961495 28 C 10.076455 4.406671 12.172463 2.421670 10.187063 29 C 9.257006 4.947780 10.945550 2.421381 8.959786 30 C 10.190515 5.204643 12.115783 2.791943 10.024387 31 C 11.451293 6.618711 13.392903 4.230154 11.141218 32 H 4.771655 4.231916 4.832350 5.696926 5.925479 33 H 3.247456 3.810814 6.103122 4.673951 3.887820 34 H 2.644018 4.430012 5.190936 5.952991 4.134143 35 H 6.319827 4.864811 5.706919 4.855063 6.508480 36 H 5.987944 5.799208 4.310932 6.371333 6.459726 37 H 6.876809 4.681376 5.933985 5.332535 7.535322 38 H 3.771941 5.618762 5.064297 5.613404 3.253633 39 H 4.686756 7.215978 3.373129 7.353778 4.248623 40 H 4.576631 8.516294 2.162657 9.981151 5.824615 41 H 5.648981 9.387089 2.140922 9.782596 5.311083 42 H 1.081176 6.848164 4.882700 8.255938 3.151150 43 H 7.545246 1.079838 9.791155 2.941991 8.480708 44 H 3.134362 8.546855 5.754873 8.764127 1.080414 45 H 9.151736 2.730053 11.315506 2.161485 9.687331 46 H 7.431154 4.028047 8.798813 2.145881 7.197804 47 H 10.952598 5.071800 13.167738 3.406368 11.125334 48 H 9.584046 5.889876 11.097369 3.406282 9.060848 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806698 6.148993 8.075955 7.527910 8.390404 33 H 5.777820 4.945337 6.873891 6.188547 7.049696 34 H 6.985776 6.416476 8.216144 7.736835 8.546316 35 H 6.174886 4.652205 7.114089 5.834942 6.967790 36 H 7.647700 6.341400 8.703460 7.575821 8.671494 37 H 6.463137 5.534467 7.556041 6.774818 7.691227 38 H 6.953314 5.251483 7.813095 6.339514 7.545547 39 H 8.744646 6.943012 9.630157 8.022111 9.308782 40 H 11.152230 10.223574 12.387274 11.555189 12.571277 41 H 11.163659 9.422929 12.095408 10.502789 11.794654 42 H 9.271237 8.578382 10.424404 9.811853 10.669265 43 H 2.918957 4.303480 4.249723 5.302150 5.278851 44 H 9.937163 8.431368 10.706454 9.320263 10.423628 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408075 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374503 3.334609 0.000000 34 H 9.924473 2.566985 1.782948 0.000000 35 H 8.216367 3.061722 4.256652 4.694775 0.000000 36 H 9.955455 2.505354 4.743353 4.526535 1.777876 37 H 9.003827 2.489526 4.906075 4.832814 1.774882 38 H 8.724916 4.038435 2.560078 3.504351 3.444069 39 H 10.465629 4.291166 4.512848 4.671385 3.443199 40 H 13.936260 4.519374 6.127593 4.697637 6.468655 41 H 12.945144 5.776027 6.578455 6.220293 5.492462 42 H 11.976968 4.679804 3.639193 2.536348 6.705842 43 H 6.621319 5.168724 4.626619 5.191895 5.927369 44 H 11.451982 6.865459 4.777053 5.185850 7.122937 45 H 4.587884 6.828330 5.988025 6.993146 6.630786 46 H 4.602633 5.585735 4.437648 5.914254 3.810990 47 H 2.673018 8.952833 7.771415 9.058202 8.129096 48 H 2.673021 8.063411 6.671849 8.275724 6.063602 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955955 4.797237 0.000000 39 H 3.077606 4.621766 2.399864 0.000000 40 H 4.995320 6.212465 5.991676 4.955479 0.000000 41 H 4.453613 6.224427 4.735082 2.503623 4.296628 42 H 6.210677 6.993551 4.582506 5.349911 4.206006 43 H 6.844193 5.659195 6.596725 8.270927 9.355805 44 H 7.145231 8.296225 3.771424 4.611088 6.599768 45 H 7.949027 6.662818 7.476505 9.249041 11.191671 46 H 5.522678 4.943158 4.327201 5.919799 9.460112 47 H 9.684751 8.462130 8.848620 10.690292 13.295983 48 H 7.829908 7.198207 6.429630 8.000185 11.895209 41 42 43 44 45 41 H 0.000000 42 H 6.132334 0.000000 43 H 10.429064 7.498113 0.000000 44 H 5.515675 4.167306 9.335128 0.000000 45 H 11.601654 9.297546 2.271424 10.387071 0.000000 46 H 8.400240 7.998459 4.771069 7.636390 4.294261 47 H 13.148897 11.253771 4.707470 11.655047 2.462724 48 H 10.447415 10.229844 6.321814 9.306420 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893474 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4465856089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2293 2157. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000577 -0.000003012 -0.000001912 2 9 0.000000343 -0.000002423 -0.000000588 3 9 0.000000041 0.000001270 -0.000000250 4 8 -0.000000095 0.000001417 0.000000618 5 7 -0.000000058 -0.000001146 0.000002917 6 7 0.000000058 -0.000000116 -0.000001434 7 7 -0.000000086 0.000000329 0.000003481 8 7 -0.000000172 -0.000001663 0.000004711 9 7 -0.000000324 0.000002654 0.000000127 10 6 -0.000000081 0.000000159 -0.000000155 11 6 0.000000187 -0.000000523 -0.000001762 12 6 0.000000015 -0.000001459 0.000001219 13 6 0.000000123 0.000000366 0.000000124 14 6 0.000000093 0.000000976 -0.000002836 15 6 0.000000035 -0.000001158 -0.000001455 16 6 -0.000000054 -0.000000917 -0.000000421 17 6 -0.000000200 0.000001897 0.000000166 18 6 0.000000165 -0.000001053 -0.000001043 19 6 0.000000237 -0.000000611 -0.000000347 20 6 -0.000000197 0.000002212 0.000000141 21 6 -0.000000396 -0.000001607 0.000003403 22 6 0.000000276 -0.000002823 -0.000001585 23 6 -0.000000307 0.000000914 -0.000000327 24 6 0.000000173 -0.000000376 -0.000000955 25 6 -0.000000300 0.000000152 0.000005117 26 6 0.000000371 -0.000001029 -0.000001274 27 6 0.000000039 0.000001355 -0.000000689 28 6 0.000000049 -0.000000279 -0.000001194 29 6 0.000000091 0.000002104 -0.000000105 30 6 -0.000000146 0.000001259 -0.000000470 31 6 -0.000000327 0.000002118 -0.000000046 32 1 0.000000218 -0.000001385 -0.000002024 33 1 0.000000140 -0.000001427 0.000001498 34 1 0.000000177 -0.000002552 0.000000843 35 1 -0.000000053 0.000002002 -0.000002353 36 1 0.000000019 0.000001457 -0.000002930 37 1 0.000000181 0.000000649 -0.000004006 38 1 -0.000000337 0.000001532 0.000001737 39 1 -0.000000284 0.000002913 0.000000432 40 1 0.000000170 -0.000001601 -0.000000767 41 1 -0.000000346 0.000003434 0.000000298 42 1 0.000000162 -0.000003136 0.000002894 43 1 0.000000419 -0.000003771 -0.000001648 44 1 -0.000000413 0.000000979 0.000005749 45 1 0.000000299 -0.000002349 -0.000001659 46 1 -0.000000253 0.000001930 -0.000000310 47 1 0.000000094 -0.000000965 -0.000001203 48 1 -0.000000326 0.000003306 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005749 RMS 0.000001585 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 0.000000074 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= -2.32D-11 DEPred=-1.26D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.37403989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 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0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000025 0.000004 NO Predicted change in Energy=-2.233982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.560147 2.612002 2 9 0 -3.552210 -0.911030 1.745662 3 9 0 -6.943074 -0.983039 -1.477804 4 8 0 -0.785010 0.298133 -1.230231 5 7 0 -2.192981 2.003644 0.779018 6 7 0 1.566531 -1.041454 0.239808 7 7 0 -1.985872 2.739945 -0.332038 8 7 0 -3.815944 3.469107 0.763771 9 7 0 8.688775 0.796586 -1.724858 10 6 0 -1.505401 -0.183543 -0.122292 11 6 0 -0.868996 -1.543430 0.285284 12 6 0 -1.379011 0.831673 1.039054 13 6 0 -2.976900 -0.398784 -0.489387 14 6 0 -0.780944 -2.493037 -0.912058 15 6 0 0.495678 -1.356665 0.897389 16 6 0 -3.934027 -0.757210 0.457709 17 6 0 -3.423580 -0.245654 -1.802504 18 6 0 2.664845 -0.936504 1.069395 19 6 0 -5.270648 -0.959321 0.161964 20 6 0 -4.756600 -0.439913 -2.153061 21 6 0 -3.293476 2.441131 1.410262 22 6 0 2.410086 -1.179615 2.391555 23 6 0 -5.655597 -0.793376 -1.159919 24 6 0 3.969121 -0.574430 0.483277 25 6 0 -2.982710 3.607687 -0.296095 26 6 0 5.153929 -0.668058 1.225160 27 6 0 4.027194 -0.127063 -0.842701 28 6 0 6.370075 -0.314313 0.662830 29 6 0 5.239209 0.227661 -1.415832 30 6 0 6.414214 0.136006 -0.662039 31 6 0 7.674194 0.501959 -1.251088 32 1 0 -1.523723 -1.975476 1.049588 33 1 0 -0.333117 1.138590 1.117536 34 1 0 -1.706385 0.406855 1.987938 35 1 0 -0.117201 -2.072669 -1.668204 36 1 0 -1.769029 -2.648662 -1.351130 37 1 0 -0.384586 -3.459319 -0.593069 38 1 0 -1.019291 1.235608 -1.346960 39 1 0 -2.698136 0.024345 -2.560903 40 1 0 -5.980149 -1.232954 0.932572 41 1 0 -5.100873 -0.322020 -3.173287 42 1 0 -3.660538 1.989036 2.321205 43 1 0 3.088547 -1.148529 3.231063 44 1 0 -3.105055 4.364408 -1.057476 45 1 0 5.132284 -1.031785 2.246767 46 1 0 3.108897 -0.059927 -1.414117 47 1 0 7.285552 -0.389843 1.238624 48 1 0 5.282081 0.576211 -2.441602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437724 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536152 4.239742 6.294796 0.000000 5 N 4.972939 3.358158 6.047884 2.988015 0.000000 6 N 2.561387 5.337238 8.681416 3.079813 4.867987 7 N 5.886519 4.483288 6.304542 2.865531 1.348880 8 N 7.040629 4.496584 5.884319 4.818474 2.186739 9 N 9.346853 12.837529 15.734764 9.499774 11.231161 10 C 3.803259 2.864946 5.660821 1.406593 2.463517 11 C 2.835445 3.119658 6.349562 2.386461 3.818172 12 C 3.568450 2.873865 6.370758 2.405651 1.450408 13 C 4.986781 2.364069 4.129026 2.416387 2.827550 14 C 3.954430 4.152847 6.369616 2.809249 5.007367 15 C 1.745486 4.159754 7.817683 2.984172 4.305180 16 C 5.219137 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638402 18 C 2.535674 6.253779 9.939945 4.325980 5.685707 19 C 6.529116 2.337405 2.342309 4.862134 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815139 3.378819 5.778013 4.225760 1.341996 22 C 1.715946 6.003189 10.123842 5.050714 5.824228 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633959 11.094539 5.128277 6.686211 25 C 7.007675 4.991183 6.177029 4.081133 2.086264 26 C 4.701167 8.725068 12.399302 6.498727 7.830333 27 C 4.971840 8.047458 11.021925 4.846470 6.772035 28 C 6.076209 9.999017 13.500720 7.426575 8.871998 29 C 6.289649 9.411732 12.242453 6.027489 7.950404 30 C 6.757452 10.306449 13.428882 7.223430 8.924602 31 C 8.191466 11.705092 14.694255 8.461685 10.185162 32 H 2.791067 2.394227 6.061518 3.303418 4.044070 33 H 3.270000 3.867563 7.411385 2.534282 2.078944 34 H 3.209286 2.280917 6.431647 3.349234 2.061067 35 H 4.397431 4.980279 6.914918 2.501698 5.187879 36 H 4.821214 3.973565 5.437011 3.109101 5.134317 37 H 3.894857 4.690126 7.066009 3.832070 5.915816 38 H 5.159957 4.537405 6.326984 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915083 40 H 6.945644 2.580628 2.607603 5.831930 4.984153 41 H 8.321792 5.190506 2.589462 4.773545 5.430033 42 H 5.669824 2.958608 5.834444 4.872424 2.128915 43 H 2.452485 6.808999 11.083061 6.082797 6.621424 44 H 7.964801 5.990640 6.595624 4.684767 3.126946 45 H 4.427670 8.699777 12.636814 6.990891 8.063971 46 H 4.900801 7.421518 10.094470 3.914656 6.097383 47 H 6.778662 10.862127 14.497747 8.467734 9.786859 48 H 7.115445 9.888871 12.361820 6.193088 8.263565 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042069 2.254249 0.000000 9 N 7.613453 10.939135 13.027035 0.000000 10 C 3.209967 2.970123 4.411981 10.365813 0.000000 11 C 2.487135 4.469430 5.834294 10.043273 1.555770 12 C 3.581007 2.426866 3.601456 10.440342 1.547696 13 C 4.646237 3.295226 4.151504 11.791661 1.531796 14 C 2.990739 5.401146 6.896868 10.057725 2.546042 15 C 1.295568 4.944876 6.472713 8.867892 2.533827 16 C 5.512206 4.080332 4.239030 12.903992 2.561976 17 C 5.450279 3.625338 4.532016 12.157361 2.550762 18 C 1.380407 6.091754 7.842413 6.862884 4.402047 19 C 6.838115 4.971756 4.699927 14.195379 3.854831 20 C 6.787463 4.593970 4.967211 13.508900 3.841881 21 C 6.092456 2.198801 1.321991 12.494312 3.526308 22 C 2.315317 6.488864 7.938750 7.763515 4.758426 23 C 7.360700 5.161068 5.025303 14.443273 4.321192 24 C 2.459640 6.863800 8.777021 5.388013 5.521765 25 C 6.526661 1.322102 1.355286 12.089963 4.072602 26 C 3.738953 8.063256 9.888763 4.831451 6.811538 27 C 2.839507 6.681128 8.776560 4.833391 5.579586 28 C 4.876651 8.952101 10.866437 3.508777 7.915594 29 C 4.223785 7.725800 9.861716 3.509797 6.879833 30 C 5.069494 8.800616 10.853508 2.596070 7.944415 31 C 6.473673 9.958419 12.036898 1.157859 9.274106 32 H 3.328334 4.935348 5.914343 10.939698 2.141181 33 H 3.021864 2.719780 4.205538 9.465236 2.158578 34 H 3.983157 3.302077 3.914871 11.045184 2.200462 35 H 2.745700 5.332779 7.092707 9.261805 2.808156 36 H 4.029908 5.488411 6.788944 11.017036 2.767011 37 H 3.216615 6.408052 7.849734 10.085611 3.494075 38 H 3.793325 2.056059 4.155115 9.725332 1.936520 39 H 5.212225 3.584640 4.916232 11.443647 2.722620 40 H 7.580829 5.773856 5.178963 15.045208 4.715652 41 H 7.524698 5.210716 5.614634 13.910557 4.717539 42 H 6.390488 3.226154 2.154151 13.049831 3.916043 43 H 3.357917 7.318856 8.664992 7.727042 5.768929 44 H 7.261542 2.101834 2.150317 12.339739 4.910939 45 H 4.091769 8.458388 10.125616 5.636078 7.098648 46 H 2.465311 5.913278 8.071599 5.653778 4.793312 47 H 5.842041 9.910694 11.762662 3.486957 8.898062 48 H 4.859230 7.871160 10.070617 3.488244 7.212928 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063784 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851142 4.491654 17 C 3.545276 3.662697 1.395439 3.581502 4.887163 18 C 3.670317 4.413631 5.877775 4.268772 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719824 4.818157 2.436562 4.643409 6.142646 21 C 4.797958 2.528503 3.431327 6.004332 5.389246 22 C 3.914220 4.497976 6.158664 4.777197 2.434920 23 C 5.055961 5.075969 2.789396 5.168417 6.510607 24 C 4.938172 5.557744 7.015991 5.309531 3.584436 25 C 5.598196 3.472857 4.011135 6.515061 6.178057 26 C 6.158350 6.705455 8.313998 6.566655 4.720266 27 C 5.220261 5.804069 7.018262 5.359182 4.124492 28 C 7.352376 7.842395 9.418105 7.639645 5.970767 29 C 6.583368 7.084640 8.291875 6.625573 5.510188 30 C 7.534127 8.006998 9.407913 7.664506 6.299916 31 C 8.917968 9.344195 10.716218 8.976318 7.720203 32 H 1.095213 2.810896 2.639342 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184318 2.638497 34 H 2.721004 1.089966 2.898345 4.204259 3.024629 35 H 2.159029 4.166127 3.517014 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446554 2.690521 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568126 4.905856 40 H 5.161323 5.044254 3.425975 5.658816 6.477104 41 H 5.600209 5.738213 3.423518 5.337439 6.997305 42 H 4.941254 2.861602 3.750796 6.231776 5.522236 43 H 4.949314 5.355854 7.154964 5.826329 3.494613 44 H 6.457980 4.455882 4.798660 7.242043 7.036863 45 H 6.334395 6.879535 8.581731 6.861464 4.839884 46 H 4.573006 5.191754 6.164972 4.615512 3.722030 47 H 8.290735 8.752518 10.406923 8.609136 6.866846 48 H 7.054399 7.519998 8.542396 6.965634 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106088 2.427626 0.000000 21 C 3.398095 4.190180 6.857565 4.126806 4.810241 22 C 6.645747 7.245280 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744993 1.475048 9.253362 9.116280 25 C 4.530514 4.160754 7.376254 5.128552 4.793545 26 C 9.120739 9.105978 2.508359 10.482701 10.472965 27 C 8.091304 7.513276 2.483405 9.388923 8.886504 28 C 10.315656 10.099420 3.779041 11.669334 11.478150 29 C 9.414266 8.684323 3.762842 10.693712 10.045166 30 C 10.446902 9.911030 4.266838 11.764978 11.284587 31 C 11.800691 11.136587 5.705032 13.103473 12.499013 32 H 2.764789 3.838772 4.315548 3.982448 4.802749 33 H 4.122619 4.471435 3.646383 5.449180 5.723258 34 H 2.942624 4.212123 4.664332 4.231381 5.212360 35 H 4.562686 3.779969 4.065108 5.580957 4.942166 36 H 3.396572 2.952241 5.333823 4.171889 3.800953 37 H 4.583019 4.585397 4.292716 5.540187 5.537589 38 H 3.965331 2.860466 4.912199 5.016832 4.174285 39 H 3.354143 1.083668 6.547050 3.872909 2.149220 40 H 2.153704 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870418 3.399835 1.083183 42 H 3.330057 4.696271 7.080698 3.993442 5.207706 43 H 7.560501 8.280084 2.212982 8.906812 9.541344 44 H 5.404993 4.680725 8.118804 5.875280 5.197057 45 H 9.245221 9.498285 2.735606 10.610026 10.839687 46 H 7.320705 6.546648 2.670843 8.573781 7.909265 47 H 11.252722 11.133498 4.656008 12.615137 12.510774 48 H 9.752983 8.767693 4.633069 10.977090 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.826665 0.000000 23 C 4.758937 8.821417 0.000000 24 C 7.918220 2.537393 9.766433 0.000000 25 C 2.090236 7.695712 5.221099 8.150182 0.000000 26 C 9.003330 3.025036 11.070237 1.401045 9.316711 27 C 8.078593 3.766075 9.710872 1.400617 7.961526 28 C 10.076475 4.406672 12.172457 2.421670 10.187061 29 C 9.257050 4.947784 10.945538 2.421382 8.959818 30 C 10.190548 5.204646 12.115773 2.791943 10.024403 31 C 11.451330 6.618714 13.392891 4.230154 11.141237 32 H 4.771637 4.231917 4.832356 5.696926 5.925472 33 H 3.247465 3.810822 6.103121 4.673967 3.887819 34 H 2.644020 4.430026 5.190938 5.953007 4.134143 35 H 6.319816 4.864810 5.706906 4.855061 6.508477 36 H 5.987922 5.799206 4.310923 6.371330 6.459723 37 H 6.876793 4.681370 5.933981 5.332529 7.535318 38 H 3.771933 5.618756 5.064296 5.613399 3.253628 39 H 4.686730 7.215975 3.373129 7.353766 4.248609 40 H 4.576604 8.516308 2.162656 9.981156 5.824609 41 H 5.648948 9.387089 2.140922 9.782584 5.311068 42 H 1.081176 6.848194 4.882653 8.255969 3.151150 43 H 7.545276 1.079838 9.791165 2.941994 8.480719 44 H 3.134362 8.546858 5.754866 8.764131 1.080414 45 H 9.151738 2.730051 11.315508 2.161486 9.687310 46 H 7.431204 4.028050 8.798802 2.145880 7.197850 47 H 10.952612 5.071801 13.167733 3.406368 11.125323 48 H 9.584099 5.889881 11.097355 3.406282 9.060895 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806703 6.148989 8.075958 7.527905 8.390403 33 H 5.777822 4.945373 6.873898 6.188583 7.049718 34 H 6.985784 6.416503 8.216156 7.736863 8.546336 35 H 6.174892 4.652187 7.114091 5.834924 6.967782 36 H 7.647706 6.341385 8.703462 7.575805 8.671487 37 H 6.463145 5.534442 7.556043 6.774794 7.691215 38 H 6.953300 5.251491 7.813081 6.339520 7.545543 39 H 8.744633 6.942997 9.630140 8.022093 9.308763 40 H 11.152237 10.223575 12.387280 11.555189 12.571279 41 H 11.163648 9.422911 12.095392 10.502766 11.794633 42 H 9.271261 8.578426 10.424434 9.811900 10.669306 43 H 2.918956 4.303488 4.249726 5.302158 5.278858 44 H 9.937149 8.431394 10.706445 9.320292 10.423638 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155984 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374527 3.334601 0.000000 34 H 9.924495 2.566976 1.782948 0.000000 35 H 8.216357 3.061723 4.256660 4.694776 0.000000 36 H 9.955445 2.505354 4.743357 4.526531 1.777876 37 H 9.003813 2.489527 4.906077 4.832810 1.774883 38 H 8.724913 4.038435 2.560076 3.504351 3.444076 39 H 10.465608 4.291174 4.512845 4.671385 3.443197 40 H 13.936261 4.519376 6.127594 4.697640 6.468641 41 H 12.945120 5.776036 6.578453 6.220293 5.492453 42 H 11.977012 4.679780 3.639205 2.536351 6.705824 43 H 6.621326 5.168724 4.626629 5.191912 5.927367 44 H 11.451996 6.865453 4.777051 5.185850 7.122936 45 H 4.587883 6.828339 5.988013 6.993145 6.630802 46 H 4.602633 5.585727 4.437699 5.914289 3.810958 47 H 2.673017 8.952837 7.771415 9.058209 8.129103 48 H 2.673021 8.063404 6.671895 8.275758 6.063576 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797243 0.000000 39 H 3.077622 4.621774 2.399862 0.000000 40 H 4.995302 6.212455 5.991676 4.955479 0.000000 41 H 4.453617 6.224431 4.735081 2.503623 4.296627 42 H 6.210643 6.993527 4.582497 5.349879 4.205962 43 H 6.844190 5.659186 6.596722 8.270925 9.355823 44 H 7.145232 8.296223 3.771419 4.611076 6.599766 45 H 7.949042 6.662840 7.476484 9.249031 11.191681 46 H 5.522652 4.943118 4.327222 5.919785 9.460111 47 H 9.684758 8.462139 8.848602 10.690275 13.295989 48 H 7.829885 7.198173 6.429645 8.000166 11.895207 41 42 43 44 45 41 H 0.000000 42 H 6.132291 0.000000 43 H 10.429066 7.498153 0.000000 44 H 5.515664 4.167306 9.335135 0.000000 45 H 11.601649 9.297560 2.271416 10.387043 0.000000 46 H 8.400220 7.998508 4.771077 7.636434 4.294261 47 H 13.148882 11.253797 4.707470 11.655028 2.462724 48 H 10.447388 10.229900 6.321824 9.306465 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469322317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1536 404. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000003326 -0.000001815 2 9 0.000000199 -0.000002413 -0.000000571 3 9 -0.000000195 0.000001216 -0.000000316 4 8 -0.000000174 0.000001378 0.000000496 5 7 -0.000000133 -0.000001064 0.000002512 6 7 0.000000172 -0.000000310 -0.000001045 7 7 -0.000000466 0.000000165 0.000003783 8 7 -0.000000187 -0.000000704 0.000004857 9 7 -0.000000072 0.000002856 0.000000061 10 6 0.000000153 -0.000000098 0.000000279 11 6 0.000000132 -0.000000386 -0.000001567 12 6 0.000000161 -0.000001310 0.000001403 13 6 -0.000000076 0.000000327 -0.000000175 14 6 0.000000086 0.000001054 -0.000002778 15 6 0.000000415 -0.000000916 -0.000001740 16 6 0.000000159 -0.000000909 -0.000000202 17 6 -0.000000292 0.000001899 0.000000070 18 6 0.000000211 -0.000001132 -0.000001799 19 6 -0.000000138 -0.000000621 -0.000000632 20 6 -0.000000263 0.000002226 0.000000147 21 6 0.000000296 -0.000002364 0.000003578 22 6 0.000000467 -0.000002585 -0.000001634 23 6 0.000000208 0.000001012 -0.000000144 24 6 -0.000000000 -0.000000285 -0.000001088 25 6 -0.000000234 -0.000000091 0.000004547 26 6 -0.000000033 -0.000001177 -0.000001313 27 6 -0.000000169 0.000001260 -0.000000299 28 6 0.000000167 -0.000000378 -0.000000963 29 6 -0.000000288 0.000002122 -0.000000144 30 6 0.000000169 0.000001365 -0.000000543 31 6 -0.000000575 0.000001901 -0.000000010 32 1 0.000000271 -0.000001405 -0.000002172 33 1 -0.000000087 -0.000001379 0.000001573 34 1 0.000000183 -0.000002580 0.000000777 35 1 -0.000000022 0.000001992 -0.000002409 36 1 0.000000050 0.000001501 -0.000002881 37 1 0.000000192 0.000000696 -0.000004064 38 1 -0.000000222 0.000001541 0.000001725 39 1 -0.000000290 0.000002844 0.000000478 40 1 0.000000228 -0.000001613 -0.000000644 41 1 -0.000000308 0.000003431 0.000000327 42 1 0.000000021 -0.000003115 0.000003007 43 1 0.000000506 -0.000003656 -0.000001525 44 1 -0.000000508 0.000001057 0.000005780 45 1 0.000000364 -0.000002390 -0.000001745 46 1 -0.000000043 0.000001978 -0.000000265 47 1 0.000000196 -0.000001016 -0.000001141 48 1 -0.000000357 0.000003402 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005780 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000102 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= 8.28D-11 DEPred=-2.23D-11 R=-3.70D+00 Trust test=-3.70D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.20897540D-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: 0.31412 0.68588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 0.00000 3.24267 R3 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 0.00000 2.65808 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 -0.00000 0.00000 -0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 -0.00000 0.00000 2.49820 R14 2.56112 0.00000 -0.00000 0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 -0.00000 0.00000 -0.00000 2.93998 R17 2.92472 0.00000 -0.00000 0.00000 -0.00000 2.92472 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89266 -0.00000 -0.00000 0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 -0.00000 0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 -0.00000 0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 -0.00000 0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R27 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 -0.00000 0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.63043 -0.00000 -0.00000 0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 -0.00000 0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 -0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 -0.00000 0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 -0.00000 -0.00000 0.00000 -0.00000 1.56039 A2 1.87655 0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 0.00000 2.09738 A4 1.91283 0.00000 0.00000 -0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 0.00000 2.26437 A6 1.95100 -0.00000 -0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 -0.00000 0.00000 1.79272 A8 1.79155 -0.00000 -0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 -0.00000 0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 -0.00000 0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 -0.00000 0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 -0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 -0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 0.00000 1.92031 A19 1.91297 0.00000 -0.00000 0.00000 -0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 -0.00000 0.00000 1.92801 A22 1.89974 -0.00000 -0.00000 0.00000 -0.00000 1.89974 A23 1.87806 -0.00000 -0.00000 0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 -0.00000 0.00000 1.89259 A25 1.95310 0.00000 -0.00000 0.00000 -0.00000 1.95310 A26 1.91176 0.00000 -0.00000 0.00000 -0.00000 1.91176 A27 2.13308 0.00000 -0.00000 0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 -0.00000 0.00000 1.91588 A31 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A32 1.91911 0.00000 0.00000 -0.00000 0.00000 1.91911 A33 1.90369 0.00000 -0.00000 0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A36 1.98868 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1.25889 -0.00000 -0.00000 0.00000 -0.00000 1.25889 D44 -0.85171 -0.00000 -0.00000 0.00000 -0.00000 -0.85171 D45 -0.83170 -0.00000 -0.00000 0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 -0.00000 0.00000 -0.00000 -2.91217 D47 1.26041 0.00000 -0.00000 0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 0.00000 -3.03932 D49 0.10459 0.00000 0.00000 -0.00000 0.00000 0.10459 D50 1.18607 0.00000 0.00000 -0.00000 0.00000 1.18607 D51 -1.95320 0.00000 0.00000 -0.00000 0.00000 -1.95320 D52 -0.93265 -0.00000 0.00000 -0.00000 0.00000 -0.93265 D53 2.21127 -0.00000 0.00000 -0.00000 0.00000 2.21127 D54 1.10814 0.00000 0.00000 -0.00000 0.00000 1.10814 D55 -0.99255 0.00000 0.00000 -0.00000 0.00000 -0.99255 D56 -3.08595 0.00000 0.00000 -0.00000 0.00000 -3.08595 D57 -1.05887 -0.00000 0.00000 -0.00000 0.00000 -1.05886 D58 3.12363 -0.00000 0.00000 -0.00000 0.00000 3.12363 D59 1.03023 -0.00000 0.00000 -0.00000 0.00000 1.03023 D60 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D61 1.05630 0.00000 0.00000 -0.00000 0.00000 1.05630 D62 -1.03710 0.00000 0.00000 -0.00000 0.00000 -1.03710 D63 1.86226 0.00000 -0.00000 0.00000 -0.00000 1.86226 D64 -1.28021 0.00000 -0.00000 0.00000 0.00000 -1.28021 D65 -2.25863 0.00000 -0.00000 0.00000 -0.00000 -2.25863 D66 0.88208 0.00000 -0.00000 0.00000 -0.00000 0.88208 D67 -0.17268 0.00000 -0.00000 0.00000 -0.00000 -0.17269 D68 2.96803 0.00000 -0.00000 0.00000 0.00000 2.96803 D69 0.00817 0.00000 -0.00000 -0.00000 -0.00000 0.00817 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 0.00000 -0.00251 D73 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13951 D74 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 0.00000 0.00000 0.00000 0.00000 -3.13242 D77 3.13630 -0.00000 0.00000 -0.00000 0.00000 3.13630 D78 -0.00344 -0.00000 0.00000 -0.00000 0.00000 -0.00344 D79 0.00305 0.00000 -0.00000 0.00000 -0.00000 0.00305 D80 -3.13669 0.00000 -0.00000 0.00000 -0.00000 -3.13669 D81 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D82 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13393 -0.00000 -0.00000 0.00000 -0.00000 3.13393 D84 -0.00752 -0.00000 -0.00000 0.00000 -0.00000 -0.00752 D85 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00556 D86 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12599 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D89 -2.95432 0.00000 0.00002 0.00001 0.00003 -2.95430 D90 0.18745 0.00000 0.00002 0.00001 0.00003 0.18747 D91 0.19615 0.00000 0.00002 0.00001 0.00003 0.19618 D92 -2.94527 0.00000 0.00002 0.00001 0.00003 -2.94524 D93 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D94 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D95 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D99 -0.00155 -0.00000 0.00000 -0.00000 0.00000 -0.00155 D100 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 0.00000 -3.13298 D102 0.02233 0.00000 0.00000 0.00000 0.00000 0.02234 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D105 3.13463 -0.00000 -0.00000 0.00000 -0.00000 3.13463 D106 -0.00439 -0.00000 -0.00000 0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 -0.00000 -0.00000 -0.00000 -0.00679 D108 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 -0.00000 -0.00000 -0.00000 3.12357 D112 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 -0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D119 3.13361 -0.00000 -0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 0.00000 0.00285 D122 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.410418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751448 -1.560146 2.612001 2 9 0 -3.552207 -0.911024 1.745666 3 9 0 -6.943079 -0.983043 -1.477791 4 8 0 -0.785013 0.298123 -1.230240 5 7 0 -2.192976 2.003644 0.779006 6 7 0 1.566530 -1.041458 0.239806 7 7 0 -1.985873 2.739938 -0.332056 8 7 0 -3.815928 3.469121 0.763768 9 7 0 8.688774 0.796602 -1.724844 10 6 0 -1.505401 -0.183548 -0.122296 11 6 0 -0.868997 -1.543434 0.285283 12 6 0 -1.379007 0.831673 1.039045 13 6 0 -2.976902 -0.398788 -0.489387 14 6 0 -0.780945 -2.493043 -0.912058 15 6 0 0.495677 -1.356667 0.897388 16 6 0 -3.934027 -0.757209 0.457714 17 6 0 -3.423586 -0.245664 -1.802504 18 6 0 2.664843 -0.936505 1.069394 19 6 0 -5.270649 -0.959319 0.161973 20 6 0 -4.756606 -0.439923 -2.153056 21 6 0 -3.293460 2.441144 1.410259 22 6 0 2.410083 -1.179612 2.391555 23 6 0 -5.655601 -0.793380 -1.159910 24 6 0 3.969119 -0.574430 0.483278 25 6 0 -2.982705 3.607688 -0.296109 26 6 0 5.153930 -0.668086 1.225153 27 6 0 4.027190 -0.127032 -0.842689 28 6 0 6.370077 -0.314338 0.662826 29 6 0 5.239206 0.227696 -1.415817 30 6 0 6.414213 0.136013 -0.662032 31 6 0 7.674193 0.501970 -1.251078 32 1 0 -1.523724 -1.975478 1.049587 33 1 0 -0.333113 1.138589 1.117523 34 1 0 -1.706381 0.406860 1.987931 35 1 0 -0.117201 -2.072677 -1.668204 36 1 0 -1.769030 -2.648667 -1.351130 37 1 0 -0.384588 -3.459325 -0.593067 38 1 0 -1.019293 1.235597 -1.346973 39 1 0 -2.698143 0.024330 -2.560905 40 1 0 -5.980148 -1.232949 0.932584 41 1 0 -5.100882 -0.322034 -3.173282 42 1 0 -3.660517 1.989057 2.321209 43 1 0 3.088543 -1.148521 3.231063 44 1 0 -3.105052 4.364404 -1.057492 45 1 0 5.132286 -1.031841 2.246751 46 1 0 3.108891 -0.059874 -1.414100 47 1 0 7.285556 -0.389890 1.238614 48 1 0 5.282076 0.576270 -2.441579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437718 0.000000 3 F 8.732995 4.679090 0.000000 4 O 4.536154 4.239743 6.294796 0.000000 5 N 4.972938 3.358159 6.047885 2.988015 0.000000 6 N 2.561388 5.337237 8.681417 3.079815 4.867984 7 N 5.886521 4.483286 6.304537 2.865530 1.348880 8 N 7.040626 4.496592 5.884337 4.818479 2.186739 9 N 9.346851 12.837525 15.734771 9.499776 11.231149 10 C 3.803258 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568449 2.873865 6.370758 2.405651 1.450408 13 C 4.986778 2.364069 4.129026 2.416388 2.827551 14 C 3.954430 4.152852 6.369620 2.809245 5.007367 15 C 1.745486 4.159752 7.817683 2.984174 4.305179 16 C 5.219133 1.352134 3.584909 3.725481 3.279756 17 C 6.216641 3.612307 3.610541 2.754135 3.638403 18 C 2.535674 6.253775 9.939944 4.325983 5.685703 19 C 6.529111 2.337405 2.342309 4.862135 4.316475 20 C 7.368808 4.107621 2.351941 4.143653 4.597848 21 C 5.815134 3.378827 5.778028 4.225764 1.341996 22 C 1.715946 6.003184 10.123840 5.050716 5.824225 23 C 7.474325 3.588939 1.339634 4.991889 4.855153 24 C 3.982023 7.633955 11.094540 5.128280 6.686205 25 C 7.007675 4.991185 6.177034 4.081136 2.086264 26 C 4.701166 8.725066 12.399304 6.498734 7.830340 27 C 4.971839 8.047452 11.021929 4.846467 6.772012 28 C 6.076208 9.999015 13.500724 7.426581 8.872002 29 C 6.289648 9.411726 12.242459 6.027487 7.950381 30 C 6.757451 10.306445 13.428887 7.223433 8.924592 31 C 8.191465 11.705088 14.694261 8.461687 10.185151 32 H 2.791066 2.394229 6.061516 3.303417 4.044073 33 H 3.270001 3.867563 7.411386 2.534283 2.078944 34 H 3.209283 2.280917 6.431646 3.349234 2.061067 35 H 4.397431 4.980283 6.914925 2.501695 5.187878 36 H 4.821214 3.973571 5.437015 3.109095 5.134317 37 H 3.894858 4.690130 7.066011 3.832067 5.915816 38 H 5.159960 4.537406 6.326983 0.973331 2.547000 39 H 6.416323 4.488972 4.495267 2.346423 3.915084 40 H 6.945638 2.580627 2.607603 5.831931 4.984154 41 H 8.321790 5.190506 2.589462 4.773545 5.430034 42 H 5.669818 2.958622 5.834466 4.872430 2.128915 43 H 2.452486 6.808992 11.083057 6.082799 6.621419 44 H 7.964802 5.990641 6.595627 4.684770 3.126946 45 H 4.427669 8.699776 12.636813 6.990900 8.063989 46 H 4.900801 7.421510 10.094474 3.914646 6.097346 47 H 6.778662 10.862126 14.497750 8.467743 9.786870 48 H 7.115443 9.888863 12.361827 6.193082 8.263532 6 7 8 9 10 6 N 0.000000 7 N 5.219727 0.000000 8 N 7.042067 2.254249 0.000000 9 N 7.613454 10.939127 13.027015 0.000000 10 C 3.209967 2.970122 4.411988 10.365812 0.000000 11 C 2.487135 4.469429 5.834300 10.043275 1.555770 12 C 3.581004 2.426866 3.601457 10.440332 1.547696 13 C 4.646238 3.295223 4.151516 11.791663 1.531796 14 C 2.990740 5.401142 6.896877 10.057731 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080328 4.239043 12.903992 2.561977 17 C 5.450282 3.625334 4.532031 12.157368 2.550762 18 C 1.380407 6.091754 7.842407 6.862884 4.402046 19 C 6.838116 4.971752 4.699942 14.195381 3.854831 20 C 6.787465 4.593965 4.967228 13.508909 3.841881 21 C 6.092453 2.198801 1.321991 12.494292 3.526314 22 C 2.315317 6.488865 7.938742 7.763513 4.758425 23 C 7.360702 5.161063 5.025320 14.443278 4.321192 24 C 2.459640 6.863799 8.777011 5.388012 5.521764 25 C 6.526660 1.322102 1.355286 12.089950 4.072604 26 C 3.738951 8.063270 9.888767 4.831451 6.811540 27 C 2.839510 6.681107 8.776532 4.833390 5.579581 28 C 4.876650 8.952111 10.866436 3.508777 7.915597 29 C 4.223788 7.725779 9.861687 3.509797 6.879828 30 C 5.069495 8.800611 10.853492 2.596070 7.944414 31 C 6.473674 9.958413 12.036879 1.157859 9.274106 32 H 3.328334 4.935349 5.914351 10.939699 2.141181 33 H 3.021860 2.719783 4.205535 9.465223 2.158578 34 H 3.983154 3.302077 3.914870 11.045173 2.200462 35 H 2.745699 5.332775 7.092714 9.261812 2.808156 36 H 4.029908 5.488405 6.788955 11.017042 2.767010 37 H 3.216616 6.408049 7.849742 10.085620 3.494075 38 H 3.793327 2.056057 4.155119 9.725332 1.936520 39 H 5.212228 3.584637 4.916247 11.443656 2.722620 40 H 7.580828 5.773852 5.178977 15.045207 4.715652 41 H 7.524701 5.210711 5.614652 13.910569 4.717539 42 H 6.390483 3.226154 2.154151 13.049807 3.916051 43 H 3.357917 7.318855 8.664981 7.727037 5.768927 44 H 7.261543 2.101835 2.150317 12.339728 4.910941 45 H 4.091764 8.458413 10.125632 5.636078 7.098653 46 H 2.465318 5.913239 8.071557 5.653778 4.793302 47 H 5.842039 9.910713 11.762669 3.486957 8.898066 48 H 4.859234 7.871126 10.070576 3.488244 7.212922 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851146 4.491653 17 C 3.545276 3.662698 1.395439 3.581502 4.887163 18 C 3.670316 4.413627 5.877774 4.268772 2.216169 19 C 4.441952 4.372847 2.449436 4.864494 5.826598 20 C 4.719824 4.818157 2.436562 4.643411 6.142647 21 C 4.797963 2.528503 3.431338 6.004339 5.389246 22 C 3.914220 4.497973 6.158663 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168420 6.510606 24 C 4.938172 5.557738 7.015992 5.309533 3.584436 25 C 5.598199 3.472857 4.011140 6.515063 6.178058 26 C 6.158347 6.705459 8.314000 6.566648 4.720264 27 C 5.220265 5.804051 7.018261 5.359195 4.124494 28 C 7.352375 7.842396 9.418107 7.639641 5.970766 29 C 6.583372 7.084622 8.291875 6.625587 5.510189 30 C 7.534129 8.006989 9.407915 7.664511 6.299916 31 C 8.917970 9.344185 10.716220 8.976324 7.720203 32 H 1.095212 2.810898 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638495 34 H 2.721005 1.089966 2.898344 4.204260 3.024628 35 H 2.159029 4.166125 3.517017 1.090422 2.733231 36 H 2.170126 4.240026 2.695090 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723507 38 H 3.226432 2.446554 2.690521 3.761478 3.748617 39 H 3.728866 3.918107 2.132587 3.568124 4.905857 40 H 5.161323 5.044253 3.425975 5.658821 6.477102 41 H 5.600208 5.738213 3.423518 5.337440 6.997306 42 H 4.941262 2.861602 3.750811 6.231787 5.522236 43 H 4.949314 5.355849 7.154962 5.826331 3.494614 44 H 6.457982 4.455882 4.798663 7.242044 7.036865 45 H 6.334389 6.879548 8.581733 6.861449 4.839880 46 H 4.573013 5.191725 6.164969 4.615536 3.722034 47 H 8.290732 8.752525 10.406926 8.609127 6.866844 48 H 7.054404 7.519973 8.542395 6.965653 6.147728 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629585 6.767128 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398107 4.190192 6.857557 4.126820 4.810255 22 C 6.645743 7.245280 1.368252 8.000826 8.518337 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744996 1.475048 9.253361 9.116284 25 C 4.530517 4.160759 7.376251 5.128555 4.793551 26 C 9.120738 9.105982 2.508358 10.482701 10.472969 27 C 8.091301 7.513280 2.483405 9.388922 8.886509 28 C 10.315657 10.099425 3.779040 11.669334 11.478155 29 C 9.414264 8.684328 3.762842 10.693712 10.045173 30 C 10.446901 9.911036 4.266837 11.764979 11.284594 31 C 11.800690 11.136594 5.705032 13.103474 12.499020 32 H 2.764788 3.838770 4.315548 3.982447 4.802747 33 H 4.122619 4.471436 3.646378 5.449180 5.723258 34 H 2.942623 4.212123 4.664326 4.231380 5.212359 35 H 4.562691 3.779973 4.065107 5.580963 4.942171 36 H 3.396578 2.952239 5.333823 4.171895 3.800953 37 H 4.583022 4.585396 4.292718 5.540190 5.537589 38 H 3.965331 2.860466 4.912201 5.016832 4.174284 39 H 3.354143 1.083668 6.547052 3.872909 2.149220 40 H 2.153703 3.871879 8.651154 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330075 4.696288 7.080687 3.993463 5.207725 43 H 7.560496 8.280083 2.212981 8.906808 9.541343 44 H 5.404995 4.680730 8.118804 5.875282 5.197061 45 H 9.245221 9.498288 2.735605 10.610025 10.839689 46 H 7.320701 6.546650 2.670844 8.573780 7.909270 47 H 11.252723 11.133504 4.656008 12.615138 12.510779 48 H 9.752980 8.767698 4.633069 10.977091 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.826656 0.000000 23 C 4.758952 8.821414 0.000000 24 C 7.918209 2.537392 9.766435 0.000000 25 C 2.090236 7.695709 5.221103 8.150178 0.000000 26 C 9.003331 3.025037 11.070239 1.401045 9.316721 27 C 8.078566 3.766072 9.710875 1.400616 7.961501 28 C 10.076472 4.406672 12.172460 2.421670 10.187068 29 C 9.257022 4.947781 10.945542 2.421381 8.959793 30 C 10.190532 5.204644 12.115777 2.791943 10.024394 31 C 11.451311 6.618712 13.392896 4.230154 11.141226 32 H 4.771645 4.231917 4.832354 5.696926 5.925475 33 H 3.247461 3.810819 6.103122 4.673960 3.887820 34 H 2.644019 4.430021 5.190936 5.953000 4.134143 35 H 6.319821 4.864810 5.706912 4.855062 6.508479 36 H 5.987932 5.799207 4.310927 6.371332 6.459725 37 H 6.876800 4.681372 5.933983 5.332533 7.535321 38 H 3.771937 5.618759 5.064296 5.613401 3.253630 39 H 4.686741 7.215976 3.373129 7.353771 4.248615 40 H 4.576616 8.516303 2.162656 9.981154 5.824612 41 H 5.648962 9.387089 2.140922 9.782589 5.311074 42 H 1.081176 6.848182 4.882674 8.255955 3.151150 43 H 7.545263 1.079838 9.791161 2.941992 8.480714 44 H 3.134362 8.546857 5.754869 8.764128 1.080414 45 H 9.151751 2.730054 11.315508 2.161485 9.687334 46 H 7.431165 4.028047 8.798805 2.145881 7.197809 47 H 10.952616 5.071801 13.167736 3.406368 11.125339 48 H 9.584061 5.889877 11.097360 3.406282 9.060857 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790057 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806699 6.148992 8.075956 7.527909 8.390404 33 H 5.777828 4.945348 6.873900 6.188560 7.049707 34 H 6.985786 6.416486 8.216155 7.736845 8.546327 35 H 6.174885 4.652202 7.114087 5.834938 6.967787 36 H 7.647699 6.341398 8.703458 7.575818 8.671491 37 H 6.463135 5.534462 7.556038 6.774813 7.691222 38 H 6.953310 5.251481 7.813091 6.339512 7.545545 39 H 8.744639 6.943002 9.630148 8.022099 9.308771 40 H 11.152235 10.223573 12.387278 11.555188 12.571278 41 H 11.163653 9.422918 12.095399 10.502775 11.794642 42 H 9.271257 8.578398 10.424427 9.811871 10.669286 43 H 2.918958 4.303482 4.249725 5.302152 5.278853 44 H 9.937163 8.431371 10.706455 9.320268 10.423631 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374515 3.334604 0.000000 34 H 9.924485 2.566980 1.782948 0.000000 35 H 8.216363 3.061722 4.256657 4.694776 0.000000 36 H 9.955450 2.505354 4.743355 4.526532 1.777876 37 H 9.003821 2.489527 4.906076 4.832812 1.774883 38 H 8.724913 4.038435 2.560077 3.504352 3.444073 39 H 10.465617 4.291171 4.512846 4.671385 3.443198 40 H 13.936260 4.519375 6.127593 4.697639 6.468647 41 H 12.945130 5.776033 6.578454 6.220293 5.492457 42 H 11.976991 4.679791 3.639199 2.536350 6.705832 43 H 6.621321 5.168724 4.626625 5.191906 5.927367 44 H 11.451987 6.865456 4.777052 5.185850 7.122937 45 H 4.587883 6.828332 5.988030 6.993155 6.630786 46 H 4.602632 5.585733 4.437660 5.914263 3.810986 47 H 2.673017 8.952834 7.771423 9.058213 8.129094 48 H 2.673021 8.063409 6.671863 8.275735 6.063598 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797241 0.000000 39 H 3.077616 4.621772 2.399862 0.000000 40 H 4.995309 6.212459 5.991675 4.955479 0.000000 41 H 4.453616 6.224430 4.735080 2.503623 4.296627 42 H 6.210658 6.993538 4.582501 5.349893 4.205982 43 H 6.844191 5.659190 6.596723 8.270926 9.355816 44 H 7.145232 8.296225 3.771421 4.611081 6.599768 45 H 7.949028 6.662818 7.476500 9.249036 11.191678 46 H 5.522674 4.943153 4.327200 5.919788 9.460109 47 H 9.684750 8.462127 8.848615 10.690284 13.295988 48 H 7.829904 7.198202 6.429629 8.000172 11.895206 41 42 43 44 45 41 H 0.000000 42 H 6.132309 0.000000 43 H 10.429065 7.498136 0.000000 44 H 5.515669 4.167306 9.335131 0.000000 45 H 11.601651 9.297567 2.271425 10.387070 0.000000 46 H 8.400228 7.998471 4.771070 7.636393 4.294261 47 H 13.148889 11.253795 4.707471 11.655048 2.462724 48 H 10.447399 10.229862 6.321816 9.306426 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467840137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3683 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000481 -0.000003208 -0.000001887 2 9 0.000000256 -0.000002409 -0.000000604 3 9 -0.000000116 0.000001235 -0.000000309 4 8 -0.000000172 0.000001438 0.000000578 5 7 -0.000000151 -0.000001198 0.000002793 6 7 0.000000050 -0.000000205 -0.000001345 7 7 -0.000000156 0.000000254 0.000003708 8 7 -0.000000202 -0.000001346 0.000004715 9 7 -0.000000304 0.000002726 0.000000125 10 6 -0.000000053 0.000000014 0.000000032 11 6 0.000000114 -0.000000391 -0.000001696 12 6 0.000000076 -0.000001362 0.000001284 13 6 -0.000000086 0.000000315 -0.000000005 14 6 0.000000075 0.000001018 -0.000002809 15 6 0.000000219 -0.000001013 -0.000001567 16 6 0.000000166 -0.000000872 -0.000000423 17 6 -0.000000130 0.000001899 0.000000270 18 6 0.000000167 -0.000001164 -0.000001214 19 6 0.000000111 -0.000000620 -0.000000443 20 6 -0.000000202 0.000002232 0.000000079 21 6 0.000000024 -0.000001909 0.000003452 22 6 0.000000320 -0.000002698 -0.000001558 23 6 -0.000000106 0.000000944 -0.000000169 24 6 0.000000100 -0.000000332 -0.000001009 25 6 -0.000000348 0.000000141 0.000004858 26 6 0.000000289 -0.000001086 -0.000001247 27 6 -0.000000079 0.000001338 -0.000000613 28 6 0.000000060 -0.000000304 -0.000001076 29 6 -0.000000068 0.000002073 -0.000000141 30 6 -0.000000058 0.000001288 -0.000000448 31 6 -0.000000225 0.000002060 -0.000000116 32 1 0.000000255 -0.000001412 -0.000002096 33 1 0.000000028 -0.000001385 0.000001539 34 1 0.000000177 -0.000002559 0.000000799 35 1 -0.000000031 0.000001999 -0.000002385 36 1 0.000000047 0.000001480 -0.000002897 37 1 0.000000197 0.000000664 -0.000004040 38 1 -0.000000237 0.000001526 0.000001724 39 1 -0.000000307 0.000002880 0.000000446 40 1 0.000000191 -0.000001614 -0.000000708 41 1 -0.000000347 0.000003440 0.000000283 42 1 0.000000083 -0.000003142 0.000002918 43 1 0.000000437 -0.000003706 -0.000001638 44 1 -0.000000458 0.000001025 0.000005752 45 1 0.000000307 -0.000002340 -0.000001678 46 1 -0.000000183 0.000001918 -0.000000304 47 1 0.000000135 -0.000000961 -0.000001157 48 1 -0.000000347 0.000003329 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005752 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000033 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.46D-11 DEPred=-4.41D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.39958662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 -0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 -0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 -0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 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A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 -0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 0.00000 0.00000 0.00000 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3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.013941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751452 -1.560151 2.612001 2 9 0 -3.552209 -0.911030 1.745662 3 9 0 -6.943074 -0.983040 -1.477803 4 8 0 -0.785010 0.298134 -1.230231 5 7 0 -2.192982 2.003644 0.779018 6 7 0 1.566531 -1.041454 0.239807 7 7 0 -1.985873 2.739946 -0.332038 8 7 0 -3.815944 3.469109 0.763772 9 7 0 8.688775 0.796587 -1.724857 10 6 0 -1.505401 -0.183543 -0.122292 11 6 0 -0.868996 -1.543429 0.285283 12 6 0 -1.379011 0.831673 1.039054 13 6 0 -2.976901 -0.398784 -0.489387 14 6 0 -0.780944 -2.493035 -0.912059 15 6 0 0.495678 -1.356665 0.897389 16 6 0 -3.934027 -0.757211 0.457710 17 6 0 -3.423581 -0.245654 -1.802504 18 6 0 2.664846 -0.936505 1.069394 19 6 0 -5.270648 -0.959322 0.161965 20 6 0 -4.756601 -0.439914 -2.153060 21 6 0 -3.293476 2.441132 1.410263 22 6 0 2.410086 -1.179616 2.391555 23 6 0 -5.655597 -0.793377 -1.159919 24 6 0 3.969121 -0.574431 0.483277 25 6 0 -2.982711 3.607688 -0.296095 26 6 0 5.153929 -0.668055 1.225160 27 6 0 4.027195 -0.127066 -0.842702 28 6 0 6.370075 -0.314311 0.662831 29 6 0 5.239211 0.227657 -1.415833 30 6 0 6.414214 0.136005 -0.662039 31 6 0 7.674195 0.501958 -1.251088 32 1 0 -1.523723 -1.975475 1.049587 33 1 0 -0.333118 1.138592 1.117537 34 1 0 -1.706387 0.406855 1.987938 35 1 0 -0.117201 -2.072667 -1.668205 36 1 0 -1.769030 -2.648660 -1.351130 37 1 0 -0.384585 -3.459317 -0.593071 38 1 0 -1.019291 1.235610 -1.346960 39 1 0 -2.698137 0.024345 -2.560903 40 1 0 -5.980148 -1.232956 0.932572 41 1 0 -5.100874 -0.322020 -3.173287 42 1 0 -3.660538 1.989037 2.321206 43 1 0 3.088547 -1.148532 3.231063 44 1 0 -3.105056 4.364408 -1.057475 45 1 0 5.132283 -1.031781 2.246769 46 1 0 3.108899 -0.059932 -1.414119 47 1 0 7.285552 -0.389838 1.238626 48 1 0 5.282083 0.576205 -2.441604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437725 0.000000 3 F 8.733000 4.679090 0.000000 4 O 4.536153 4.239742 6.294796 0.000000 5 N 4.972942 3.358158 6.047884 2.988014 0.000000 6 N 2.561387 5.337238 8.681416 3.079814 4.867988 7 N 5.886522 4.483288 6.304542 2.865531 1.348880 8 N 7.040633 4.496586 5.884322 4.818474 2.186739 9 N 9.346853 12.837530 15.734765 9.499775 11.231163 10 C 3.803261 2.864946 5.660822 1.406593 2.463516 11 C 2.835445 3.119658 6.349562 2.386460 3.818172 12 C 3.568453 2.873865 6.370758 2.405651 1.450408 13 C 4.986782 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152847 6.369616 2.809248 5.007366 15 C 1.745486 4.159754 7.817683 2.984173 4.305181 16 C 5.219138 1.352134 3.584909 3.725481 3.279756 17 C 6.216644 3.612306 3.610541 2.754135 3.638402 18 C 2.535675 6.253780 9.939945 4.325982 5.685709 19 C 6.529116 2.337405 2.342309 4.862134 4.316474 20 C 7.368811 4.107621 2.351941 4.143653 4.597847 21 C 5.815142 3.378821 5.778015 4.225760 1.341996 22 C 1.715946 6.003189 10.123842 5.050715 5.824231 23 C 7.474329 3.588939 1.339634 4.991889 4.855152 24 C 3.982023 7.633959 11.094539 5.128279 6.686213 25 C 7.007678 4.991184 6.177030 4.081133 2.086264 26 C 4.701166 8.725067 12.399303 6.498728 7.830333 27 C 4.971841 8.047459 11.021926 4.846472 6.772039 28 C 6.076209 9.999017 13.500721 7.426576 8.871999 29 C 6.289649 9.411734 12.242455 6.027491 7.950408 30 C 6.757453 10.306450 13.428883 7.223432 8.924604 31 C 8.191466 11.705093 14.694257 8.461686 10.185164 32 H 2.791066 2.394227 6.061518 3.303417 4.044070 33 H 3.270004 3.867563 7.411386 2.534283 2.078943 34 H 3.209290 2.280917 6.431646 3.349234 2.061067 35 H 4.397431 4.980278 6.914917 2.501697 5.187878 36 H 4.821212 3.973564 5.437010 3.109101 5.134316 37 H 3.894855 4.690126 7.066009 3.832069 5.915816 38 H 5.159959 4.537406 6.326985 0.973331 2.547000 39 H 6.416325 4.488972 4.495267 2.346423 3.915083 40 H 6.945644 2.580627 2.607603 5.831931 4.984153 41 H 8.321793 5.190506 2.589462 4.773545 5.430033 42 H 5.669828 2.958611 5.834446 4.872424 2.128915 43 H 2.452485 6.808999 11.083061 6.082798 6.621426 44 H 7.964804 5.990641 6.595625 4.684767 3.126946 45 H 4.427669 8.699776 12.636814 6.990892 8.063970 46 H 4.900802 7.421520 10.094471 3.914659 6.097388 47 H 6.778662 10.862127 14.497747 8.467735 9.786859 48 H 7.115445 9.888872 12.361821 6.193090 8.263569 6 7 8 9 10 6 N 0.000000 7 N 5.219728 0.000000 8 N 7.042070 2.254249 0.000000 9 N 7.613453 10.939136 13.027035 0.000000 10 C 3.209968 2.970123 4.411982 10.365814 0.000000 11 C 2.487135 4.469429 5.834295 10.043273 1.555770 12 C 3.581009 2.426866 3.601456 10.440343 1.547696 13 C 4.646237 3.295227 4.151505 11.791662 1.531796 14 C 2.990739 5.401145 6.896869 10.057725 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080332 4.239033 12.903993 2.561976 17 C 5.450280 3.625339 4.532018 12.157363 2.550762 18 C 1.380407 6.091755 7.842415 6.862884 4.402047 19 C 6.838116 4.971757 4.699930 14.195380 3.854831 20 C 6.787463 4.593970 4.967213 13.508902 3.841881 21 C 6.092458 2.198801 1.321991 12.494313 3.526309 22 C 2.315317 6.488866 7.938752 7.763515 4.758427 23 C 7.360701 5.161069 5.025306 14.443274 4.321192 24 C 2.459639 6.863802 8.777023 5.388013 5.521766 25 C 6.526662 1.322102 1.355286 12.089964 4.072601 26 C 3.738953 8.063256 9.888763 4.831451 6.811538 27 C 2.839507 6.681132 8.776563 4.833390 5.579588 28 C 4.876651 8.952101 10.866437 3.508777 7.915595 29 C 4.223785 7.725803 9.861719 3.509797 6.879834 30 C 5.069494 8.800618 10.853509 2.596070 7.944416 31 C 6.473673 9.958421 12.036899 1.157859 9.274107 32 H 3.328334 4.935348 5.914344 10.939698 2.141181 33 H 3.021866 2.719779 4.205537 9.465238 2.158578 34 H 3.983159 3.302077 3.914871 11.045186 2.200462 35 H 2.745700 5.332778 7.092707 9.261806 2.808155 36 H 4.029908 5.488410 6.788945 11.017036 2.767011 37 H 3.216614 6.408051 7.849735 10.085610 3.494075 38 H 3.793326 2.056058 4.155115 9.725333 1.936520 39 H 5.212226 3.584640 4.916234 11.443649 2.722620 40 H 7.580829 5.773857 5.178966 15.045208 4.715652 41 H 7.524698 5.210716 5.614636 13.910559 4.717539 42 H 6.390489 3.226154 2.154151 13.049832 3.916044 43 H 3.357917 7.318858 8.664994 7.727042 5.768929 44 H 7.261543 2.101835 2.150317 12.339741 4.910939 45 H 4.091770 8.458387 10.125614 5.636078 7.098648 46 H 2.465311 5.913283 8.071604 5.653778 4.793314 47 H 5.842041 9.910694 11.762660 3.486957 8.898062 48 H 4.859229 7.871164 10.070621 3.488244 7.212930 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520632 2.530495 0.000000 14 C 1.530730 3.901053 3.063783 0.000000 15 C 1.507279 2.885022 3.859985 2.489017 0.000000 16 C 3.168956 3.064412 1.393396 3.851141 4.491654 17 C 3.545276 3.662697 1.395439 3.581501 4.887163 18 C 3.670317 4.413633 5.877775 4.268771 2.216169 19 C 4.441951 4.372847 2.449436 4.864489 5.826599 20 C 4.719823 4.818157 2.436562 4.643408 6.142646 21 C 4.797959 2.528503 3.431328 6.004332 5.389248 22 C 3.914220 4.497978 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168416 6.510607 24 C 4.938172 5.557746 7.015992 5.309531 3.584436 25 C 5.598196 3.472857 4.011136 6.515060 6.178057 26 C 6.158350 6.705455 8.313998 6.566656 4.720266 27 C 5.220261 5.804073 7.018263 5.359180 4.124492 28 C 7.352376 7.842396 9.418105 7.639646 5.970767 29 C 6.583368 7.084643 8.291877 6.625572 5.510188 30 C 7.534127 8.007000 9.407914 7.664506 6.299916 31 C 8.917968 9.344196 10.716219 8.976318 7.720202 32 H 1.095213 2.810896 2.639341 2.160474 2.117563 33 H 2.858854 1.092818 3.454752 4.184318 2.638498 34 H 2.721005 1.089966 2.898344 4.204259 3.024631 35 H 2.159029 4.166127 3.517013 1.090422 2.733231 36 H 2.170126 4.240026 2.695088 1.092390 3.442963 37 H 2.162588 4.697373 4.012196 1.092042 2.723506 38 H 3.226432 2.446554 2.690522 3.761481 3.748615 39 H 3.728867 3.918107 2.132587 3.568125 4.905856 40 H 5.161322 5.044253 3.425975 5.658816 6.477104 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941255 2.861602 3.750797 6.231777 5.522238 43 H 4.949314 5.355856 7.154965 5.826329 3.494613 44 H 6.457980 4.455882 4.798661 7.242042 7.036864 45 H 6.334396 6.879535 8.581731 6.861466 4.839885 46 H 4.573006 5.191759 6.164974 4.615510 3.722030 47 H 8.290735 8.752518 10.406923 8.609137 6.866846 48 H 7.054398 7.520001 8.542398 6.965632 6.147725 16 17 18 19 20 16 C 0.000000 17 C 2.372933 0.000000 18 C 6.629587 6.767127 0.000000 19 C 1.383788 2.789286 7.987240 0.000000 20 C 2.755617 1.391966 8.106089 2.427626 0.000000 21 C 3.398097 4.190181 6.857566 4.126809 4.810243 22 C 6.645747 7.245281 1.368252 8.000830 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905303 7.744994 1.475048 9.253362 9.116281 25 C 4.530515 4.160754 7.376255 5.128553 4.793546 26 C 9.120739 9.105979 2.508359 10.482701 10.472966 27 C 8.091305 7.513278 2.483405 9.388924 8.886505 28 C 10.315656 10.099421 3.779041 11.669334 11.478151 29 C 9.414267 8.684325 3.762842 10.693713 10.045168 30 C 10.446903 9.911031 4.266838 11.764979 11.284588 31 C 11.800691 11.136589 5.705032 13.103473 12.499014 32 H 2.764788 3.838772 4.315548 3.982448 4.802749 33 H 4.122619 4.471436 3.646385 5.449180 5.723258 34 H 2.942623 4.212123 4.664334 4.231380 5.212359 35 H 4.562685 3.779968 4.065108 5.580956 4.942165 36 H 3.396571 2.952240 5.333823 4.171888 3.800952 37 H 4.583018 4.585396 4.292715 5.540186 5.537588 38 H 3.965332 2.860467 4.912200 5.016833 4.174286 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651157 1.082637 3.412787 41 H 3.838627 2.167530 8.870419 3.399835 1.083183 42 H 3.330059 4.696273 7.080700 3.993444 5.207707 43 H 7.560501 8.280084 2.212982 8.906813 9.541345 44 H 5.404994 4.680726 8.118806 5.875281 5.197059 45 H 9.245221 9.498285 2.735606 10.610026 10.839688 46 H 7.320707 6.546650 2.670843 8.573783 7.909267 47 H 11.252722 11.133499 4.656008 12.615137 12.510775 48 H 9.752984 8.767695 4.633069 10.977092 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.826666 0.000000 23 C 4.758939 8.821417 0.000000 24 C 7.918222 2.537393 9.766434 0.000000 25 C 2.090236 7.695713 5.221100 8.150184 0.000000 26 C 9.003330 3.025036 11.070238 1.401045 9.316711 27 C 8.078596 3.766075 9.710874 1.400617 7.961529 28 C 10.076475 4.406672 12.172458 2.421670 10.187062 29 C 9.257053 4.947784 10.945540 2.421382 8.959822 30 C 10.190549 5.204646 12.115774 2.791944 10.024405 31 C 11.451331 6.618714 13.392892 4.230154 11.141239 32 H 4.771638 4.231917 4.832355 5.696926 5.925472 33 H 3.247464 3.810824 6.103122 4.673969 3.887819 34 H 2.644020 4.430028 5.190937 5.953009 4.134143 35 H 6.319816 4.864810 5.706905 4.855061 6.508476 36 H 5.987923 5.799206 4.310922 6.371330 6.459723 37 H 6.876794 4.681369 5.933980 5.332528 7.535318 38 H 3.771933 5.618757 5.064298 5.613400 3.253627 39 H 4.686731 7.215976 3.373129 7.353767 4.248610 40 H 4.576606 8.516308 2.162656 9.981156 5.824611 41 H 5.648949 9.387090 2.140922 9.782585 5.311069 42 H 1.081176 6.848197 4.882654 8.255971 3.151150 43 H 7.545278 1.079838 9.791165 2.941994 8.480722 44 H 3.134362 8.546860 5.754868 8.764133 1.080414 45 H 9.151737 2.730051 11.315508 2.161486 9.687309 46 H 7.431209 4.028050 8.798804 2.145881 7.197856 47 H 10.952611 5.071800 13.167733 3.406368 11.125323 48 H 9.584103 5.889881 11.097356 3.406282 9.060900 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791197 0.000000 29 C 2.790057 1.386827 2.427638 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455917 1.438211 32 H 6.806703 6.148989 8.075958 7.527905 8.390403 33 H 5.777823 4.945377 6.873899 6.188587 7.049721 34 H 6.985785 6.416507 8.216157 7.736866 8.546339 35 H 6.174894 4.652186 7.114092 5.834923 6.967783 36 H 7.647707 6.341384 8.703462 7.575805 8.671487 37 H 6.463145 5.534439 7.556044 6.774791 7.691214 38 H 6.953300 5.251493 7.813082 6.339523 7.545545 39 H 8.744634 6.942999 9.630141 8.022095 9.308765 40 H 11.152237 10.223576 12.387279 11.555190 12.571279 41 H 11.163649 9.422912 12.095393 10.502768 11.794635 42 H 9.271261 8.578429 10.424434 9.811903 10.669307 43 H 2.918956 4.303488 4.249725 5.302159 5.278858 44 H 9.937149 8.431398 10.706445 9.320295 10.423640 45 H 1.084642 3.403610 2.134421 3.874567 3.386478 46 H 3.393782 1.083648 3.874752 2.149637 3.395457 47 H 2.149745 3.875289 1.084132 3.408074 2.155985 48 H 3.874244 2.150772 3.407970 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799616 0.000000 33 H 8.374529 3.334602 0.000000 34 H 9.924497 2.566976 1.782948 0.000000 35 H 8.216358 3.061722 4.256661 4.694776 0.000000 36 H 9.955445 2.505354 4.743357 4.526531 1.777876 37 H 9.003812 2.489528 4.906077 4.832811 1.774883 38 H 8.724914 4.038435 2.560076 3.504351 3.444076 39 H 10.465610 4.291173 4.512846 4.671385 3.443196 40 H 13.936261 4.519375 6.127593 4.697639 6.468640 41 H 12.945121 5.776035 6.578453 6.220293 5.492451 42 H 11.977014 4.679781 3.639204 2.536351 6.705824 43 H 6.621325 5.168724 4.626631 5.191915 5.927367 44 H 11.451997 6.865453 4.777050 5.185850 7.122935 45 H 4.587883 6.828340 5.988012 6.993145 6.630804 46 H 4.602633 5.585726 4.437704 5.914293 3.810956 47 H 2.673017 8.952838 7.771415 9.058209 8.129104 48 H 2.673021 8.063403 6.671899 8.275761 6.063575 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955968 4.797243 0.000000 39 H 3.077620 4.621773 2.399863 0.000000 40 H 4.995301 6.212455 5.991677 4.955479 0.000000 41 H 4.453616 6.224429 4.735082 2.503623 4.296627 42 H 6.210644 6.993529 4.582497 5.349880 4.205964 43 H 6.844190 5.659185 6.596723 8.270926 9.355823 44 H 7.145231 8.296223 3.771418 4.611076 6.599768 45 H 7.949044 6.662842 7.476484 9.249032 11.191681 46 H 5.522650 4.943114 4.327226 5.919787 9.460112 47 H 9.684759 8.462140 8.848601 10.690276 13.295989 48 H 7.829883 7.198169 6.429648 8.000168 11.895208 41 42 43 44 45 41 H 0.000000 42 H 6.132292 0.000000 43 H 10.429066 7.498155 0.000000 44 H 5.515665 4.167306 9.335137 0.000000 45 H 11.601649 9.297558 2.271414 10.387042 0.000000 46 H 8.400222 7.998513 4.771077 7.636440 4.294261 47 H 13.148883 11.253796 4.707469 11.655028 2.462723 48 H 10.447390 10.229903 6.321824 9.306470 4.958719 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618529 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4467366641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2577 214. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000235 -0.000003032 -0.000001824 2 9 0.000000214 -0.000002427 -0.000000552 3 9 -0.000000125 0.000001236 -0.000000303 4 8 -0.000000132 0.000001302 0.000000523 5 7 0.000000003 -0.000001122 0.000002819 6 7 0.000000172 -0.000000180 -0.000001280 7 7 -0.000000421 0.000000177 0.000003543 8 7 -0.000000121 -0.000001016 0.000004702 9 7 -0.000000176 0.000002782 0.000000086 10 6 0.000000144 -0.000000092 0.000000205 11 6 0.000000140 -0.000000438 -0.000001610 12 6 0.000000141 -0.000001417 0.000001353 13 6 -0.000000005 0.000000371 -0.000000123 14 6 0.000000088 0.000001039 -0.000002806 15 6 0.000000253 -0.000001155 -0.000001626 16 6 0.000000049 -0.000000893 -0.000000215 17 6 -0.000000307 0.000001915 0.000000057 18 6 0.000000215 -0.000001069 -0.000001514 19 6 -0.000000057 -0.000000624 -0.000000574 20 6 -0.000000258 0.000002226 0.000000166 21 6 -0.000000007 -0.000002109 0.000003447 22 6 0.000000422 -0.000002799 -0.000001613 23 6 0.000000112 0.000000976 -0.000000181 24 6 0.000000039 -0.000000247 -0.000001069 25 6 -0.000000381 0.000000170 0.000004853 26 6 0.000000012 -0.000001197 -0.000001274 27 6 -0.000000174 0.000001275 -0.000000319 28 6 0.000000141 -0.000000453 -0.000000754 29 6 -0.000000452 0.000002157 -0.000000284 30 6 -0.000000102 0.000001263 -0.000000395 31 6 -0.000000024 0.000002115 -0.000000235 32 1 0.000000284 -0.000001398 -0.000002155 33 1 0.000000002 -0.000001401 0.000001556 34 1 0.000000191 -0.000002583 0.000000791 35 1 -0.000000021 0.000001992 -0.000002407 36 1 0.000000054 0.000001494 -0.000002883 37 1 0.000000195 0.000000689 -0.000004048 38 1 -0.000000269 0.000001577 0.000001736 39 1 -0.000000267 0.000002864 0.000000459 40 1 0.000000223 -0.000001610 -0.000000673 41 1 -0.000000312 0.000003432 0.000000324 42 1 0.000000090 -0.000003116 0.000002968 43 1 0.000000462 -0.000003682 -0.000001598 44 1 -0.000000458 0.000001013 0.000005784 45 1 0.000000361 -0.000002394 -0.000001790 46 1 -0.000000092 0.000001986 -0.000000281 47 1 0.000000232 -0.000001016 -0.000001178 48 1 -0.000000316 0.000003417 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005784 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000083 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= 3.00D-11 DEPred=-9.01D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.74959902D-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= 2.52095625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 0.00000 0.00000 0.00000 0.00000 3.24267 R3 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89266 -0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 -0.00000 0.00000 -0.00000 -0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 -0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62059 -0.00000 0.00000 -0.00000 -0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R47 2.64563 0.00000 0.00000 0.00000 0.00000 2.64563 R48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71782 A1 1.56039 -0.00000 0.00000 -0.00000 -0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 -0.00000 0.00000 -0.00000 -0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92802 A22 1.89974 -0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11430 A38 2.18020 0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 -0.00000 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A59 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A62 2.13378 0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 -0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A71 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A75 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A76 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 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D103 0.00843 -0.00000 0.00000 0.00001 0.00001 0.00844 D104 -3.11944 0.00000 0.00000 0.00001 0.00001 -3.11943 D105 3.13463 -0.00000 0.00000 -0.00000 -0.00000 3.13463 D106 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D107 -0.00678 -0.00000 0.00000 -0.00001 -0.00001 -0.00679 D108 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D111 3.12358 0.00000 0.00000 -0.00001 -0.00001 3.12357 D112 -0.01122 -0.00000 0.00000 -0.00001 -0.00001 -0.01123 D113 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D116 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D117 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D118 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D119 3.13361 -0.00000 0.00000 -0.00000 -0.00000 3.13361 D120 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D121 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-8.153932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751447 -1.560128 2.612009 2 9 0 -3.552207 -0.911013 1.745674 3 9 0 -6.943084 -0.983052 -1.477778 4 8 0 -0.785014 0.298105 -1.230248 5 7 0 -2.192973 2.003648 0.778985 6 7 0 1.566529 -1.041460 0.239808 7 7 0 -1.985874 2.739930 -0.332086 8 7 0 -3.815915 3.469135 0.763745 9 7 0 8.688773 0.796618 -1.724833 10 6 0 -1.505402 -0.183555 -0.122298 11 6 0 -0.868998 -1.543437 0.285290 12 6 0 -1.379005 0.831677 1.039033 13 6 0 -2.976904 -0.398797 -0.489385 14 6 0 -0.780945 -2.493053 -0.912045 15 6 0 0.495677 -1.356666 0.897393 16 6 0 -3.934028 -0.757208 0.457721 17 6 0 -3.423589 -0.245682 -1.802503 18 6 0 2.664842 -0.936502 1.069396 19 6 0 -5.270651 -0.959318 0.161983 20 6 0 -4.756611 -0.439941 -2.153050 21 6 0 -3.293450 2.441159 1.410241 22 6 0 2.410083 -1.179600 2.391559 23 6 0 -5.655605 -0.793388 -1.159901 24 6 0 3.969118 -0.574427 0.483280 25 6 0 -2.982699 3.607687 -0.296139 26 6 0 5.153938 -0.668162 1.225130 27 6 0 4.027179 -0.126951 -0.842661 28 6 0 6.370085 -0.314410 0.662807 29 6 0 5.239195 0.227781 -1.415786 30 6 0 6.414211 0.136022 -0.662025 31 6 0 7.674192 0.501983 -1.251068 32 1 0 -1.523724 -1.975477 1.049597 33 1 0 -0.333111 1.138592 1.117510 34 1 0 -1.706380 0.406872 1.987923 35 1 0 -0.117200 -2.072693 -1.668193 36 1 0 -1.769031 -2.648680 -1.351115 37 1 0 -0.384589 -3.459334 -0.593047 38 1 0 -1.019296 1.235579 -1.346990 39 1 0 -2.698147 0.024304 -2.560907 40 1 0 -5.980148 -1.232941 0.932598 41 1 0 -5.100888 -0.322060 -3.173277 42 1 0 -3.660504 1.989083 2.321197 43 1 0 3.088544 -1.148495 3.231066 44 1 0 -3.105046 4.364398 -1.057528 45 1 0 5.132300 -1.031985 2.246704 46 1 0 3.108873 -0.059736 -1.414055 47 1 0 7.285572 -0.390023 1.238575 48 1 0 5.282057 0.576417 -2.441528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437716 0.000000 3 F 8.732994 4.679089 0.000000 4 O 4.536152 4.239744 6.294796 0.000000 5 N 4.972935 3.358162 6.047884 2.988016 0.000000 6 N 2.561388 5.337238 8.681419 3.079814 4.867982 7 N 5.886520 4.483288 6.304533 2.865531 1.348881 8 N 7.040623 4.496602 5.884351 4.818485 2.186739 9 N 9.346849 12.837524 15.734777 9.499777 11.231136 10 C 3.803255 2.864948 5.660822 1.406594 2.463518 11 C 2.835443 3.119662 6.349564 2.386459 3.818174 12 C 3.568446 2.873868 6.370757 2.405652 1.450408 13 C 4.986776 2.364070 4.129026 2.416388 2.827551 14 C 3.954431 4.152856 6.369624 2.809241 5.007367 15 C 1.745486 4.159754 7.817684 2.984173 4.305179 16 C 5.219130 1.352134 3.584909 3.725482 3.279757 17 C 6.216639 3.612307 3.610541 2.754135 3.638403 18 C 2.535674 6.253775 9.939945 4.325982 5.685700 19 C 6.529109 2.337405 2.342309 4.862135 4.316476 20 C 7.368807 4.107621 2.351941 4.143653 4.597847 21 C 5.815130 3.378835 5.778036 4.225768 1.341995 22 C 1.715946 6.003183 10.123839 5.050717 5.824224 23 C 7.474323 3.588938 1.339635 4.991889 4.855152 24 C 3.982022 7.633954 11.094542 5.128280 6.686200 25 C 7.007673 4.991191 6.177038 4.081141 2.086264 26 C 4.701166 8.725073 12.399306 6.498746 7.830371 27 C 4.971836 8.047442 11.021930 4.846452 6.771963 28 C 6.076207 9.999021 13.500728 7.426593 8.872027 29 C 6.289644 9.411718 12.242462 6.027476 7.950336 30 C 6.757449 10.306444 13.428891 7.223434 8.924582 31 C 8.191463 11.705087 14.694267 8.461688 10.185139 32 H 2.791065 2.394233 6.061518 3.303416 4.044077 33 H 3.269997 3.867564 7.411386 2.534285 2.078944 34 H 3.209281 2.280918 6.431644 3.349234 2.061067 35 H 4.397431 4.980287 6.914930 2.501691 5.187877 36 H 4.821214 3.973576 5.437020 3.109089 5.134316 37 H 3.894861 4.690134 7.066015 3.832063 5.915817 38 H 5.159959 4.537407 6.326981 0.973331 2.547001 39 H 6.416321 4.488973 4.495267 2.346422 3.915084 40 H 6.945635 2.580626 2.607604 5.831931 4.984155 41 H 8.321789 5.190506 2.589462 4.773545 5.430033 42 H 5.669813 2.958633 5.834477 4.872433 2.128915 43 H 2.452487 6.808991 11.083056 6.082797 6.621414 44 H 7.964800 5.990647 6.595632 4.684775 3.126947 45 H 4.427669 8.699789 12.636813 6.990918 8.064049 46 H 4.900798 7.421492 10.094475 3.914613 6.097257 47 H 6.778662 10.862138 14.497755 8.467760 9.786915 48 H 7.115440 9.888849 12.361830 6.193062 8.263460 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613455 10.939117 13.026995 0.000000 10 C 3.209966 2.970123 4.411994 10.365812 0.000000 11 C 2.487135 4.469430 5.834306 10.043278 1.555769 12 C 3.581002 2.426868 3.601458 10.440323 1.547696 13 C 4.646238 3.295222 4.151527 11.791665 1.531797 14 C 2.990739 5.401141 6.896884 10.057739 2.546040 15 C 1.295568 4.944877 6.472715 8.867893 2.533826 16 C 5.512207 4.080328 4.239054 12.903993 2.561977 17 C 5.450282 3.625331 4.532043 12.157374 2.550763 18 C 1.380407 6.091754 7.842403 6.862883 4.402045 19 C 6.838117 4.971751 4.699955 14.195383 3.854832 20 C 6.787466 4.593961 4.967241 13.508916 3.841881 21 C 6.092451 2.198800 1.321992 12.494274 3.526318 22 C 2.315318 6.488866 7.938738 7.763509 4.758424 23 C 7.360703 5.161060 5.025334 14.443283 4.321192 24 C 2.459640 6.863797 8.777004 5.388012 5.521763 25 C 6.526660 1.322102 1.355286 12.089935 4.072609 26 C 3.738945 8.063307 9.888800 4.831451 6.811549 27 C 2.839518 6.681055 8.776475 4.833391 5.579568 28 C 4.876647 8.952143 10.866463 3.508777 7.915605 29 C 4.223794 7.725731 9.861630 3.509797 6.879817 30 C 5.069496 8.800604 10.853477 2.596070 7.944413 31 C 6.473675 9.958404 12.036861 1.157859 9.274105 32 H 3.328334 4.935351 5.914360 10.939701 2.141181 33 H 3.021857 2.719786 4.205533 9.465212 2.158579 34 H 3.983153 3.302078 3.914870 11.045165 2.200462 35 H 2.745698 5.332773 7.092720 9.261821 2.808156 36 H 4.029907 5.488402 6.788964 11.017050 2.767008 37 H 3.216617 6.408048 7.849750 10.085632 3.494074 38 H 3.793327 2.056058 4.155124 9.725330 1.936520 39 H 5.212228 3.584634 4.916257 11.443663 2.722620 40 H 7.580829 5.773851 5.178990 15.045209 4.715652 41 H 7.524702 5.210707 5.614665 13.910578 4.717539 42 H 6.390481 3.226154 2.154151 13.049788 3.916055 43 H 3.357918 7.318853 8.664972 7.727028 5.768925 44 H 7.261543 2.101835 2.150317 12.339713 4.910946 45 H 4.091753 8.458481 10.125700 5.636080 7.098668 46 H 2.465333 5.913141 8.071458 5.653778 4.793277 47 H 5.842033 9.910766 11.762720 3.486958 8.898080 48 H 4.859242 7.871045 10.070486 3.488245 7.212904 11 12 13 14 15 11 C 0.000000 12 C 2.543502 0.000000 13 C 2.520634 2.530496 0.000000 14 C 1.530730 3.901053 3.063787 0.000000 15 C 1.507279 2.885020 3.859985 2.489016 0.000000 16 C 3.168959 3.064412 1.393397 3.851150 4.491653 17 C 3.545277 3.662697 1.395439 3.581503 4.887163 18 C 3.670315 4.413625 5.877774 4.268771 2.216168 19 C 4.441954 4.372847 2.449437 4.864498 5.826599 20 C 4.719825 4.818156 2.436562 4.643413 6.142647 21 C 4.797968 2.528503 3.431345 6.004344 5.389246 22 C 3.914220 4.497971 6.158662 4.777197 2.434920 23 C 5.055962 5.075968 2.789396 5.168424 6.510607 24 C 4.938172 5.557734 7.015992 5.309534 3.584435 25 C 5.598203 3.472859 4.011145 6.515066 6.178059 26 C 6.158340 6.705482 8.314007 6.566626 4.720259 27 C 5.220273 5.804013 7.018254 5.359226 4.124499 28 C 7.352370 7.842415 9.418115 7.639625 5.970762 29 C 6.583380 7.084589 8.291870 6.625615 5.510193 30 C 7.534131 8.006982 9.407916 7.664517 6.299917 31 C 8.917972 9.344177 10.716222 8.976331 7.720203 32 H 1.095212 2.810901 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184316 2.638494 34 H 2.721007 1.089966 2.898343 4.204261 3.024628 35 H 2.159029 4.166124 3.517019 1.090422 2.733230 36 H 2.170125 4.240025 2.695090 1.092390 3.442962 37 H 2.162588 4.697374 4.012198 1.092042 2.723507 38 H 3.226431 2.446556 2.690520 3.761474 3.748617 39 H 3.728866 3.918106 2.132587 3.568123 4.905856 40 H 5.161325 5.044253 3.425975 5.658826 6.477103 41 H 5.600209 5.738212 3.423517 5.337443 6.997306 42 H 4.941267 2.861602 3.750819 6.231794 5.522236 43 H 4.949314 5.355846 7.154961 5.826332 3.494614 44 H 6.457986 4.455884 4.798669 7.242047 7.036866 45 H 6.334375 6.879593 8.581742 6.861405 4.839869 46 H 4.573030 5.191658 6.164955 4.615597 3.722044 47 H 8.290725 8.752558 10.406937 8.609099 6.866839 48 H 7.054417 7.519921 8.542386 6.965699 6.147734 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398115 4.190199 6.857552 4.126829 4.810262 22 C 6.645743 7.245280 1.368252 8.000826 8.518337 23 C 2.362590 2.386381 8.615107 1.386758 1.385446 24 C 7.905301 7.744998 1.475047 9.253362 9.116286 25 C 4.530523 4.160765 7.376250 5.128561 4.793556 26 C 9.120744 9.105988 2.508357 10.482705 10.472973 27 C 8.091294 7.513277 2.483404 9.388919 8.886509 28 C 10.315663 10.099432 3.779040 11.669339 11.478161 29 C 9.414258 8.684327 3.762842 10.693710 10.045175 30 C 10.446902 9.911040 4.266837 11.764981 11.284599 31 C 11.800691 11.136599 5.705031 13.103476 12.499026 32 H 2.764790 3.838770 4.315547 3.982449 4.802747 33 H 4.122619 4.471437 3.646375 5.449181 5.723259 34 H 2.942622 4.212121 4.664325 4.231379 5.212357 35 H 4.562695 3.779976 4.065106 5.580968 4.942175 36 H 3.396582 2.952239 5.333821 4.171901 3.800956 37 H 4.583025 4.585397 4.292718 5.540194 5.537591 38 H 3.965330 2.860463 4.912202 5.016831 4.174281 39 H 3.354144 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330086 4.696296 7.080682 3.993476 5.207734 43 H 7.560494 8.280082 2.212981 8.906806 9.541342 44 H 5.405001 4.680736 8.118803 5.875287 5.197067 45 H 9.245230 9.498294 2.735602 10.610030 10.839692 46 H 7.320688 6.546643 2.670844 8.573773 7.909268 47 H 11.252733 11.133513 4.656008 12.615145 12.510787 48 H 9.752971 8.767695 4.633069 10.977086 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.826651 0.000000 23 C 4.758960 8.821414 0.000000 24 C 7.918202 2.537391 9.766436 0.000000 25 C 2.090236 7.695708 5.221108 8.150174 0.000000 26 C 9.003361 3.025039 11.070242 1.401045 9.316759 27 C 8.078513 3.766065 9.710874 1.400616 7.961445 28 C 10.076495 4.406672 12.172465 2.421670 10.187100 29 C 9.256971 4.947774 10.945543 2.421381 8.959739 30 C 10.190517 5.204640 12.115781 2.791943 10.024383 31 C 11.451295 6.618708 13.392900 4.230153 11.141212 32 H 4.771653 4.231916 4.832355 5.696926 5.925481 33 H 3.247458 3.810817 6.103121 4.673955 3.887821 34 H 2.644018 4.430020 5.190934 5.952997 4.134144 35 H 6.319825 4.864809 5.706917 4.855063 6.508482 36 H 5.987938 5.799206 4.310931 6.371332 6.459728 37 H 6.876805 4.681373 5.933986 5.332535 7.535324 38 H 3.771939 5.618761 5.064293 5.613402 3.253634 39 H 4.686747 7.215976 3.373129 7.353772 4.248621 40 H 4.576625 8.516302 2.162657 9.981153 5.824617 41 H 5.648969 9.387090 2.140922 9.782591 5.311079 42 H 1.081176 6.848177 4.882685 8.255946 3.151150 43 H 7.545255 1.079838 9.791160 2.941988 8.480709 44 H 3.134362 8.546856 5.754875 8.764124 1.080414 45 H 9.151812 2.730062 11.315510 2.161485 9.687405 46 H 7.431075 4.028039 8.798802 2.145881 7.197707 47 H 10.952661 5.071804 13.167742 3.406368 11.125395 48 H 9.583982 5.889869 11.097359 3.406281 9.060766 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791198 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806691 6.149001 8.075950 7.527916 8.390405 33 H 5.777858 4.945301 6.873922 6.188518 7.049698 34 H 6.985808 6.416453 8.216172 7.736816 8.546320 35 H 6.174862 4.652235 7.114071 5.834969 6.967793 36 H 7.647678 6.341426 8.703442 7.575845 8.671497 37 H 6.463102 5.534508 7.556014 6.774855 7.691231 38 H 6.953333 5.251452 7.813111 6.339487 7.545544 39 H 8.744645 6.943000 9.630155 8.022100 9.308776 40 H 11.152239 10.223569 12.387282 11.555184 12.571278 41 H 11.163656 9.422921 12.095405 10.502781 11.794649 42 H 9.271283 8.578349 10.424445 9.811823 10.669271 43 H 2.918964 4.303469 4.249726 5.302139 5.278845 44 H 9.937203 8.431312 10.706489 9.320210 10.423620 45 H 1.084642 3.403609 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874754 2.149637 3.395457 47 H 2.149746 3.875291 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407972 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374505 3.334606 0.000000 34 H 9.924477 2.566984 1.782948 0.000000 35 H 8.216371 3.061723 4.256655 4.694776 0.000000 36 H 9.955458 2.505354 4.743354 4.526533 1.777876 37 H 9.003831 2.489526 4.906076 4.832814 1.774883 38 H 8.724912 4.038435 2.560081 3.504352 3.444069 39 H 10.465623 4.291169 4.512847 4.671383 3.443199 40 H 13.936261 4.519377 6.127593 4.697637 6.468652 41 H 12.945138 5.776033 6.578454 6.220291 5.492461 42 H 11.976973 4.679800 3.639196 2.536348 6.705838 43 H 6.621312 5.168725 4.626619 5.191904 5.927367 44 H 11.451973 6.865462 4.777053 5.185851 7.122940 45 H 4.587884 6.828315 5.988088 6.993198 6.630743 46 H 4.602633 5.585750 4.437574 5.914207 3.811054 47 H 2.673017 8.952825 7.771464 9.058243 8.129066 48 H 2.673021 8.063422 6.671799 8.275690 6.063647 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955955 4.797237 0.000000 39 H 3.077612 4.621769 2.399859 0.000000 40 H 4.995315 6.212463 5.991675 4.955479 0.000000 41 H 4.453617 6.224431 4.735077 2.503623 4.296628 42 H 6.210667 6.993545 4.582504 5.349900 4.205995 43 H 6.844192 5.659194 6.596723 8.270925 9.355815 44 H 7.145235 8.296228 3.771426 4.611088 6.599773 45 H 7.948985 6.662753 7.476537 9.249041 11.191683 46 H 5.522729 4.943238 4.327138 5.919782 9.460101 47 H 9.684723 8.462085 8.848647 10.690293 13.295995 48 H 7.829948 7.198267 6.429585 8.000171 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132318 0.000000 43 H 10.429065 7.498127 0.000000 44 H 5.515674 4.167306 9.335126 0.000000 45 H 11.601651 9.297624 2.271450 10.387144 0.000000 46 H 8.400229 7.998389 4.771054 7.636286 4.294261 47 H 13.148895 11.253835 4.707478 11.655109 2.462726 48 H 10.447405 10.229789 6.321799 9.306329 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486588 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4466427453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2354 2248. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003500 -0.000001974 2 9 0.000000443 -0.000002358 -0.000000582 3 9 0.000000076 0.000001269 -0.000000243 4 8 -0.000000332 0.000001729 0.000000686 5 7 -0.000000280 -0.000001240 0.000002527 6 7 -0.000000024 -0.000000334 -0.000001108 7 7 0.000000017 0.000000286 0.000003680 8 7 -0.000000349 -0.000001888 0.000004771 9 7 -0.000000470 0.000002680 0.000000194 10 6 -0.000000155 0.000000252 -0.000000296 11 6 0.000000250 -0.000000342 -0.000001747 12 6 -0.000000138 -0.000001382 0.000001074 13 6 0.000000030 0.000000328 0.000000290 14 6 0.000000074 0.000000965 -0.000002838 15 6 0.000000001 -0.000000804 -0.000001558 16 6 0.000000160 -0.000000898 -0.000000617 17 6 -0.000000121 0.000001871 0.000000282 18 6 0.000000449 -0.000001192 -0.000001010 19 6 0.000000280 -0.000000593 -0.000000339 20 6 -0.000000110 0.000002191 0.000000085 21 6 -0.000000112 -0.000001420 0.000003736 22 6 0.000000249 -0.000002435 -0.000001754 23 6 -0.000000506 0.000000915 -0.000000346 24 6 0.000000244 -0.000000495 -0.000000942 25 6 0.000000076 -0.000000029 0.000004966 26 6 0.000000168 -0.000000986 -0.000001507 27 6 0.000000087 0.000001371 -0.000000530 28 6 -0.000000116 -0.000000324 -0.000001111 29 6 -0.000000053 0.000002037 -0.000000084 30 6 -0.000000176 0.000001326 -0.000000529 31 6 -0.000000040 0.000002088 -0.000000162 32 1 0.000000158 -0.000001457 -0.000001974 33 1 0.000000073 -0.000001385 0.000001461 34 1 0.000000129 -0.000002543 0.000000873 35 1 -0.000000063 0.000002000 -0.000002323 36 1 -0.000000007 0.000001427 -0.000002954 37 1 0.000000192 0.000000620 -0.000004029 38 1 -0.000000211 0.000001443 0.000001748 39 1 -0.000000328 0.000002907 0.000000441 40 1 0.000000153 -0.000001604 -0.000000775 41 1 -0.000000366 0.000003441 0.000000287 42 1 0.000000115 -0.000003156 0.000002938 43 1 0.000000432 -0.000003740 -0.000001622 44 1 -0.000000484 0.000001010 0.000005708 45 1 0.000000308 -0.000002342 -0.000001537 46 1 -0.000000244 0.000001906 -0.000000329 47 1 0.000000139 -0.000000936 -0.000001178 48 1 -0.000000279 0.000003320 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005708 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000114 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= -1.77D-11 DEPred=-8.15D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.73273071D-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: 0.59306 0.40694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 -0.00000 0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 -0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 -0.00000 -0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 -0.00000 0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 -0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 -0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 -0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 -0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 -0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 -0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 -0.00000 -0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 -0.00000 -0.00000 2.63043 R31 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 -0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R47 2.64563 -0.00000 -0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 -0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71782 -0.00000 -0.00000 0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 -0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 -0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 -0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 0.00000 0.00000 -0.00000 0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 -0.00000 -0.00000 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1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 -0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 A44 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A45 2.00323 -0.00000 -0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 -0.00000 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0.00000 0.00000 -0.81315 D7 1.30980 0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02887 -0.00000 -0.00000 -0.00000 -0.00001 3.02886 D9 0.01459 -0.00000 -0.00000 -0.00000 -0.00000 0.01459 D10 -1.02100 -0.00000 -0.00000 -0.00000 -0.00000 -1.02100 D11 1.05514 -0.00000 -0.00000 -0.00000 -0.00001 1.05514 D12 3.12547 -0.00000 -0.00000 -0.00000 -0.00001 3.12547 D13 1.96441 -0.00000 -0.00001 -0.00000 -0.00001 1.96440 D14 -2.24263 -0.00000 -0.00001 -0.00000 -0.00001 -2.24265 D15 -0.17230 -0.00000 -0.00001 -0.00000 -0.00001 -0.17231 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02049 D17 3.12741 -0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01885 0.00000 0.00001 0.00000 0.00001 -3.01884 D19 0.12906 0.00000 0.00000 0.00000 0.00001 0.12906 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D22 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D23 -3.13457 -0.00000 -0.00000 0.00000 -0.00000 -3.13458 D24 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 -0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91946 -0.00000 -0.00000 0.00000 -0.00000 -0.91946 D31 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23168 D32 -3.00158 -0.00000 -0.00000 0.00000 -0.00000 -3.00159 D33 -2.98547 -0.00000 -0.00000 0.00000 -0.00000 -2.98547 D34 -0.83433 -0.00000 -0.00000 0.00000 -0.00000 -0.83433 D35 1.21559 -0.00000 -0.00000 0.00000 -0.00000 1.21559 D36 1.17445 0.00000 -0.00000 0.00000 -0.00000 1.17445 D37 -2.95759 0.00000 -0.00000 0.00000 -0.00000 -2.95759 D38 -0.90767 0.00000 -0.00000 0.00000 -0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 -0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 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-0.00344 D79 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00155 0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D83 3.13392 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 -0.00000 -0.00000 0.00000 -0.00000 -3.12599 D87 3.13859 0.00000 0.00000 0.00000 0.00001 3.13859 D88 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D89 -2.95422 -0.00000 -0.00004 0.00000 -0.00004 -2.95426 D90 0.18755 -0.00000 -0.00004 0.00000 -0.00004 0.18751 D91 0.19625 -0.00000 -0.00005 0.00000 -0.00004 0.19621 D92 -2.94516 -0.00000 -0.00004 0.00000 -0.00004 -2.94520 D93 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D95 -0.00266 0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D101 -3.13298 -0.00000 -0.00000 0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 -0.00000 0.00000 -0.00000 0.02234 D103 0.00844 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 -0.00000 -0.00000 -0.00001 -3.11943 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 -0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00447 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00000 0.00000 3.12357 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D116 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 -0.00000 0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.708400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751449 -1.560146 2.612005 2 9 0 -3.552206 -0.911018 1.745670 3 9 0 -6.943081 -0.983047 -1.477784 4 8 0 -0.785013 0.298116 -1.230242 5 7 0 -2.192973 2.003646 0.778996 6 7 0 1.566529 -1.041459 0.239809 7 7 0 -1.985868 2.739936 -0.332068 8 7 0 -3.815924 3.469124 0.763749 9 7 0 8.688771 0.796613 -1.724841 10 6 0 -1.505401 -0.183550 -0.122296 11 6 0 -0.868998 -1.543435 0.285287 12 6 0 -1.379006 0.831675 1.039040 13 6 0 -2.976903 -0.398791 -0.489385 14 6 0 -0.780946 -2.493047 -0.912050 15 6 0 0.495677 -1.356667 0.897391 16 6 0 -3.934027 -0.757208 0.457718 17 6 0 -3.423587 -0.245671 -1.802503 18 6 0 2.664843 -0.936506 1.069396 19 6 0 -5.270649 -0.959318 0.161978 20 6 0 -4.756608 -0.439930 -2.153052 21 6 0 -3.293459 2.441149 1.410246 22 6 0 2.410084 -1.179611 2.391557 23 6 0 -5.655602 -0.793383 -1.159905 24 6 0 3.969118 -0.574429 0.483280 25 6 0 -2.982699 3.607686 -0.296126 26 6 0 5.153934 -0.668121 1.225142 27 6 0 4.027183 -0.126994 -0.842675 28 6 0 6.370080 -0.314370 0.662816 29 6 0 5.239198 0.227737 -1.415803 30 6 0 6.414211 0.136019 -0.662029 31 6 0 7.674191 0.501978 -1.251075 32 1 0 -1.523725 -1.975476 1.049593 33 1 0 -0.333111 1.138591 1.117518 34 1 0 -1.706381 0.406866 1.987928 35 1 0 -0.117202 -2.072685 -1.668198 36 1 0 -1.769032 -2.648673 -1.351121 37 1 0 -0.384590 -3.459329 -0.593056 38 1 0 -1.019291 1.235592 -1.346977 39 1 0 -2.698144 0.024320 -2.560906 40 1 0 -5.980147 -1.232944 0.932591 41 1 0 -5.100884 -0.322045 -3.173279 42 1 0 -3.660517 1.989066 2.321196 43 1 0 3.088545 -1.148516 3.231065 44 1 0 -3.105045 4.364399 -1.057513 45 1 0 5.132294 -1.031908 2.246729 46 1 0 3.108881 -0.059810 -1.414077 47 1 0 7.285563 -0.389951 1.238594 48 1 0 5.282064 0.576341 -2.441555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437719 0.000000 3 F 8.732996 4.679090 0.000000 4 O 4.536157 4.239743 6.294796 0.000000 5 N 4.972943 3.358160 6.047885 2.988013 0.000000 6 N 2.561388 5.337236 8.681417 3.079815 4.867982 7 N 5.886525 4.483288 6.304540 2.865528 1.348881 8 N 7.040632 4.496594 5.884335 4.818476 2.186739 9 N 9.346851 12.837522 15.734771 9.499774 11.231139 10 C 3.803261 2.864947 5.660822 1.406594 2.463516 11 C 2.835444 3.119659 6.349562 2.386460 3.818173 12 C 3.568454 2.873865 6.370757 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827550 14 C 3.954429 4.152852 6.369620 2.809245 5.007366 15 C 1.745486 4.159752 7.817683 2.984175 4.305179 16 C 5.219133 1.352134 3.584909 3.725481 3.279757 17 C 6.216643 3.612307 3.610541 2.754135 3.638402 18 C 2.535674 6.253774 9.939944 4.325984 5.685702 19 C 6.529112 2.337405 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351941 4.143653 4.597847 21 C 5.815141 3.378828 5.778025 4.225762 1.341996 22 C 1.715946 6.003183 10.123840 5.050718 5.824227 23 C 7.474325 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633953 11.094540 5.128280 6.686202 25 C 7.007680 4.991188 6.177035 4.081133 2.086264 26 C 4.701166 8.725068 12.399304 6.498739 7.830353 27 C 4.971838 8.047445 11.021927 4.846458 6.771986 28 C 6.076208 9.999016 13.500724 7.426585 8.872012 29 C 6.289646 9.411719 12.242457 6.027479 7.950357 30 C 6.757450 10.306442 13.428887 7.223431 8.924584 31 C 8.191464 11.705085 14.694261 8.461685 10.185142 32 H 2.791066 2.394229 6.061516 3.303417 4.044074 33 H 3.270006 3.867562 7.411386 2.534283 2.078943 34 H 3.209289 2.280916 6.431644 3.349234 2.061067 35 H 4.397430 4.980283 6.914925 2.501694 5.187877 36 H 4.821212 3.973572 5.437015 3.109095 5.134316 37 H 3.894855 4.690130 7.066011 3.832067 5.915816 38 H 5.159962 4.537406 6.326986 0.973331 2.546998 39 H 6.416325 4.488972 4.495267 2.346423 3.915083 40 H 6.945638 2.580627 2.607604 5.831931 4.984155 41 H 8.321791 5.190506 2.589462 4.773545 5.430033 42 H 5.669825 2.958622 5.834460 4.872428 2.128915 43 H 2.452487 6.808992 11.083057 6.082800 6.621420 44 H 7.964807 5.990644 6.595629 4.684767 3.126946 45 H 4.427670 8.699782 12.636813 6.990909 8.064017 46 H 4.900799 7.421498 10.094472 3.914628 6.097301 47 H 6.778662 10.862130 14.497751 8.467750 9.786889 48 H 7.115442 9.888853 12.361825 6.193070 8.263494 6 7 8 9 10 6 N 0.000000 7 N 5.219724 0.000000 8 N 7.042065 2.254249 0.000000 9 N 7.613454 10.939115 13.027003 0.000000 10 C 3.209966 2.970122 4.411986 10.365809 0.000000 11 C 2.487135 4.469429 5.834299 10.043275 1.555770 12 C 3.581003 2.426866 3.601457 10.440326 1.547696 13 C 4.646237 3.295225 4.151514 11.791662 1.531796 14 C 2.990741 5.401142 6.896875 10.057735 2.546041 15 C 1.295568 4.944875 6.472714 8.867892 2.533827 16 C 5.512205 4.080331 4.239043 12.903990 2.561977 17 C 5.450282 3.625336 4.532028 12.157368 2.550762 18 C 1.380407 6.091752 7.842406 6.862883 4.402046 19 C 6.838115 4.971756 4.699942 14.195379 3.854831 20 C 6.787465 4.593967 4.967225 13.508909 3.841881 21 C 6.092451 2.198801 1.321991 12.494282 3.526313 22 C 2.315317 6.488866 7.938745 7.763511 4.758426 23 C 7.360701 5.161067 5.025318 14.443278 4.321192 24 C 2.459640 6.863794 8.777008 5.388012 5.521763 25 C 6.526657 1.322102 1.355286 12.089937 4.072603 26 C 3.738948 8.063282 9.888783 4.831451 6.811544 27 C 2.839513 6.681077 8.776503 4.833390 5.579573 28 C 4.876648 8.952120 10.866449 3.508777 7.915600 29 C 4.223790 7.725750 9.861657 3.509797 6.879821 30 C 5.069495 8.800601 10.853483 2.596070 7.944412 31 C 6.473674 9.958401 12.036869 1.157859 9.274103 32 H 3.328334 4.935349 5.914351 10.939699 2.141181 33 H 3.021858 2.719782 4.205535 9.465216 2.158578 34 H 3.983153 3.302077 3.914870 11.045168 2.200462 35 H 2.745700 5.332774 7.092712 9.261816 2.808156 36 H 4.029909 5.488405 6.788953 11.017046 2.767010 37 H 3.216617 6.408049 7.849741 10.085626 3.494075 38 H 3.793325 2.056055 4.155116 9.725325 1.936520 39 H 5.212228 3.584637 4.916242 11.443656 2.722620 40 H 7.580827 5.773856 5.178978 15.045205 4.715652 41 H 7.524701 5.210713 5.614648 13.910570 4.717539 42 H 6.390483 3.226154 2.154151 13.049800 3.916049 43 H 3.357917 7.318855 8.664983 7.727035 5.768928 44 H 7.261539 2.101835 2.150317 12.339713 4.910941 45 H 4.091759 8.458441 10.125666 5.636079 7.098660 46 H 2.465324 5.913187 8.071507 5.653778 4.793288 47 H 5.842036 9.910732 11.762694 3.486958 8.898072 48 H 4.859237 7.871081 10.070529 3.488244 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901053 3.063786 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168957 3.064412 1.393396 3.851146 4.491652 17 C 3.545276 3.662697 1.395439 3.581502 4.887164 18 C 3.670316 4.413627 5.877774 4.268772 2.216169 19 C 4.441952 4.372846 2.449436 4.864494 5.826597 20 C 4.719824 4.818157 2.436562 4.643411 6.142647 21 C 4.797963 2.528503 3.431336 6.004338 5.389246 22 C 3.914220 4.497975 6.158663 4.777197 2.434920 23 C 5.055961 5.075968 2.789396 5.168420 6.510606 24 C 4.938172 5.557736 7.015991 5.309534 3.584436 25 C 5.598198 3.472857 4.011139 6.515062 6.178057 26 C 6.158344 6.705470 8.314003 6.566639 4.720262 27 C 5.220268 5.804032 7.018255 5.359210 4.124496 28 C 7.352372 7.842404 9.418110 7.639634 5.970764 29 C 6.583374 7.084605 8.291870 6.625600 5.510191 30 C 7.534129 8.006984 9.407913 7.664514 6.299916 31 C 8.917970 9.344180 10.716219 8.976327 7.720203 32 H 1.095212 2.810899 2.639340 2.160473 2.117563 33 H 2.858854 1.092818 3.454752 4.184316 2.638496 34 H 2.721006 1.089966 2.898343 4.204261 3.024629 35 H 2.159029 4.166125 3.517017 1.090422 2.733231 36 H 2.170126 4.240025 2.695090 1.092390 3.442963 37 H 2.162588 4.697374 4.012197 1.092042 2.723507 38 H 3.226432 2.446554 2.690523 3.761478 3.748616 39 H 3.728866 3.918107 2.132587 3.568124 4.905857 40 H 5.161323 5.044253 3.425975 5.658821 6.477101 41 H 5.600208 5.738212 3.423518 5.337441 6.997306 42 H 4.941262 2.861603 3.750807 6.231786 5.522237 43 H 4.949314 5.355851 7.154963 5.826331 3.494614 44 H 6.457981 4.455882 4.798664 7.242042 7.036864 45 H 6.334383 6.879570 8.581738 6.861430 4.839876 46 H 4.573019 5.191692 6.164960 4.615564 3.722037 47 H 8.290729 8.752540 10.406930 8.609115 6.866842 48 H 7.054409 7.519947 8.542387 6.965674 6.147730 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629584 6.767129 0.000000 19 C 1.383788 2.789286 7.987238 0.000000 20 C 2.755617 1.391965 8.106090 2.427626 0.000000 21 C 3.398106 4.190189 6.857557 4.126819 4.810252 22 C 6.645743 7.245281 1.368252 8.000826 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905300 7.744996 1.475048 9.253360 9.116284 25 C 4.530519 4.160758 7.376250 5.128557 4.793550 26 C 9.120740 9.105985 2.508358 10.482702 10.472970 27 C 8.091295 7.513277 2.483404 9.388918 8.886507 28 C 10.315658 10.099427 3.779040 11.669335 11.478156 29 C 9.414258 8.684325 3.762842 10.693708 10.045171 30 C 10.446899 9.911035 4.266837 11.764978 11.284594 31 C 11.800688 11.136594 5.705031 13.103473 12.499020 32 H 2.764788 3.838770 4.315548 3.982447 4.802746 33 H 4.122619 4.471436 3.646378 5.449180 5.723258 34 H 2.942621 4.212122 4.664327 4.231378 5.212358 35 H 4.562691 3.779974 4.065108 5.580963 4.942172 36 H 3.396578 2.952239 5.333823 4.171896 3.800954 37 H 4.583022 4.585396 4.292718 5.540190 5.537589 38 H 3.965332 2.860468 4.912201 5.016834 4.174286 39 H 3.354143 1.083668 6.547053 3.872909 2.149220 40 H 2.153703 3.871879 8.651153 1.082637 3.412787 41 H 3.838627 2.167530 8.870421 3.399835 1.083183 42 H 3.330072 4.696283 7.080689 3.993459 5.207719 43 H 7.560496 8.280084 2.212981 8.906808 9.541344 44 H 5.404997 4.680729 8.118802 5.875285 5.197062 45 H 9.245225 9.498291 2.735604 10.610027 10.839691 46 H 7.320692 6.546645 2.670843 8.573774 7.909266 47 H 11.252727 11.133507 4.656008 12.615140 12.510782 48 H 9.752972 8.767694 4.633069 10.977085 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.826659 0.000000 23 C 4.758949 8.821414 0.000000 24 C 7.918207 2.537392 9.766434 0.000000 25 C 2.090236 7.695711 5.221105 8.150173 0.000000 26 C 9.003347 3.025038 11.070240 1.401045 9.316736 27 C 8.078540 3.766069 9.710873 1.400616 7.961470 28 C 10.076484 4.406672 12.172461 2.421670 10.187079 29 C 9.256996 4.947778 10.945540 2.421381 8.959762 30 C 10.190524 5.204643 12.115777 2.791943 10.024384 31 C 11.451303 6.618711 13.392896 4.230154 11.141214 32 H 4.771646 4.231917 4.832353 5.696926 5.925476 33 H 3.247461 3.810821 6.103121 4.673957 3.887819 34 H 2.644020 4.430024 5.190935 5.952999 4.134143 35 H 6.319820 4.864809 5.706913 4.855063 6.508477 36 H 5.987931 5.799206 4.310927 6.371333 6.459723 37 H 6.876800 4.681371 5.933983 5.332534 7.535319 38 H 3.771934 5.618760 5.064298 5.613399 3.253627 39 H 4.686737 7.215978 3.373129 7.353771 4.248613 40 H 4.576616 8.516302 2.162656 9.981152 5.824615 41 H 5.648958 9.387090 2.140922 9.782590 5.311073 42 H 1.081176 6.848187 4.882668 8.255954 3.151150 43 H 7.545266 1.079838 9.791162 2.941991 8.480716 44 H 3.134362 8.546858 5.754872 8.764123 1.080414 45 H 9.151783 2.730058 11.315509 2.161485 9.687366 46 H 7.431120 4.028043 8.798801 2.145881 7.197756 47 H 10.952639 5.071803 13.167738 3.406368 11.125362 48 H 9.584022 5.889874 11.097356 3.406282 9.060807 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806696 6.148995 8.075954 7.527911 8.390404 33 H 5.777842 4.945324 6.873909 6.188538 7.049702 34 H 6.985797 6.416470 8.216163 7.736830 8.546323 35 H 6.174875 4.652218 7.114080 5.834952 6.967790 36 H 7.647690 6.341411 8.703451 7.575831 8.671494 37 H 6.463121 5.534484 7.556028 6.774833 7.691227 38 H 6.953318 5.251463 7.813096 6.339495 7.545539 39 H 8.744642 6.942999 9.630150 8.022097 9.308771 40 H 11.152236 10.223569 12.387279 11.555183 12.571276 41 H 11.163654 9.422917 12.095400 10.502775 11.794643 42 H 9.271274 8.578376 10.424439 9.811849 10.669281 43 H 2.918961 4.303477 4.249726 5.302147 5.278851 44 H 9.937178 8.431337 10.706466 9.320233 10.423619 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154611 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374509 3.334604 0.000000 34 H 9.924480 2.566981 1.782948 0.000000 35 H 8.216367 3.061722 4.256657 4.694776 0.000000 36 H 9.955454 2.505354 4.743355 4.526533 1.777876 37 H 9.003826 2.489527 4.906076 4.832813 1.774883 38 H 8.724908 4.038435 2.560076 3.504351 3.444073 39 H 10.465617 4.291170 4.512846 4.671384 3.443199 40 H 13.936258 4.519374 6.127593 4.697637 6.468647 41 H 12.945131 5.776032 6.578454 6.220291 5.492458 42 H 11.976984 4.679791 3.639200 2.536350 6.705831 43 H 6.621318 5.168725 4.626626 5.191909 5.927367 44 H 11.451973 6.865456 4.777051 5.185850 7.122934 45 H 4.587884 6.828326 5.988058 6.993177 6.630767 46 H 4.602633 5.585739 4.437618 5.914235 3.811018 47 H 2.673017 8.952830 7.771441 9.058227 8.129082 48 H 2.673021 8.063414 6.671831 8.275712 6.063620 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797241 0.000000 39 H 3.077615 4.621771 2.399864 0.000000 40 H 4.995310 6.212459 5.991677 4.955479 0.000000 41 H 4.453616 6.224430 4.735083 2.503623 4.296627 42 H 6.210656 6.993538 4.582499 5.349889 4.205979 43 H 6.844191 5.659190 6.596723 8.270927 9.355816 44 H 7.145231 8.296223 3.771418 4.611079 6.599772 45 H 7.949009 6.662789 7.476515 9.249039 11.191681 46 H 5.522699 4.943192 4.327167 5.919783 9.460102 47 H 9.684738 8.462109 8.848626 10.690287 13.295990 48 H 7.829924 7.198232 6.429603 8.000169 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132304 0.000000 43 H 10.429066 7.498141 0.000000 44 H 5.515669 4.167306 9.335132 0.000000 45 H 11.601652 9.297599 2.271436 10.387102 0.000000 46 H 8.400226 7.998432 4.771063 7.636337 4.294261 47 H 13.148890 11.253818 4.707475 11.655071 2.462725 48 H 10.447398 10.229827 6.321809 9.306372 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893475 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4469033414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1663 1502. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3683 242. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000437 -0.000003031 -0.000001892 2 9 0.000000234 -0.000002412 -0.000000613 3 9 -0.000000152 0.000001239 -0.000000304 4 8 -0.000000115 0.000001346 0.000000559 5 7 -0.000000200 -0.000001118 0.000002968 6 7 0.000000172 -0.000000096 -0.000001388 7 7 -0.000000288 0.000000086 0.000003680 8 7 -0.000000200 -0.000001281 0.000004682 9 7 -0.000000251 0.000002732 0.000000117 10 6 -0.000000053 -0.000000016 0.000000091 11 6 0.000000094 -0.000000411 -0.000001704 12 6 0.000000134 -0.000001345 0.000001329 13 6 -0.000000061 0.000000322 -0.000000116 14 6 0.000000068 0.000001021 -0.000002811 15 6 0.000000149 -0.000001178 -0.000001466 16 6 0.000000122 -0.000000880 -0.000000410 17 6 -0.000000108 0.000001888 0.000000310 18 6 0.000000108 -0.000001090 -0.000001255 19 6 0.000000133 -0.000000622 -0.000000387 20 6 -0.000000212 0.000002233 0.000000095 21 6 0.000000136 -0.000002039 0.000003358 22 6 0.000000335 -0.000002827 -0.000001603 23 6 -0.000000050 0.000000945 -0.000000218 24 6 0.000000059 -0.000000313 -0.000001059 25 6 -0.000000404 0.000000340 0.000004909 26 6 0.000000258 -0.000001093 -0.000001244 27 6 -0.000000070 0.000001305 -0.000000564 28 6 0.000000112 -0.000000356 -0.000000970 29 6 -0.000000195 0.000002107 -0.000000205 30 6 -0.000000138 0.000001251 -0.000000403 31 6 -0.000000146 0.000002109 -0.000000168 32 1 0.000000283 -0.000001381 -0.000002119 33 1 0.000000046 -0.000001424 0.000001554 34 1 0.000000204 -0.000002541 0.000000758 35 1 -0.000000028 0.000001999 -0.000002397 36 1 0.000000055 0.000001479 -0.000002900 37 1 0.000000199 0.000000653 -0.000004034 38 1 -0.000000289 0.000001536 0.000001719 39 1 -0.000000307 0.000002889 0.000000448 40 1 0.000000177 -0.000001611 -0.000000718 41 1 -0.000000346 0.000003440 0.000000285 42 1 0.000000113 -0.000003105 0.000002889 43 1 0.000000433 -0.000003735 -0.000001623 44 1 -0.000000444 0.000001016 0.000005753 45 1 0.000000324 -0.000002358 -0.000001701 46 1 -0.000000156 0.000001952 -0.000000284 47 1 0.000000152 -0.000000979 -0.000001185 48 1 -0.000000324 0.000003355 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005753 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000031 Search for a local minimum. Step number 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= -8.19D-12 DEPred=-3.71D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.29148047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00000 0.00000 -0.00000 -0.00000 3.29849 R2 3.24267 -0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R4 2.53154 0.00000 0.00000 0.00000 0.00000 2.53154 R5 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54901 -0.00000 0.00000 0.00000 0.00000 2.54901 R8 2.74087 0.00000 0.00000 0.00000 0.00000 2.74087 R9 2.53600 -0.00000 0.00000 -0.00000 -0.00000 2.53600 R10 2.44827 0.00000 0.00000 0.00000 0.00000 2.44827 R11 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R12 2.49841 0.00000 0.00000 0.00000 0.00000 2.49841 R13 2.49820 0.00000 0.00000 0.00000 0.00000 2.49820 R14 2.56112 -0.00000 0.00000 -0.00000 -0.00000 2.56112 R15 2.18804 0.00000 0.00000 0.00000 0.00000 2.18804 R16 2.93998 -0.00000 0.00000 -0.00000 -0.00000 2.93998 R17 2.92472 0.00000 0.00000 0.00000 0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 -0.00000 -0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R22 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R23 2.05974 -0.00000 0.00000 -0.00000 -0.00000 2.05974 R24 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R25 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R26 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R27 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R28 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 0.00000 0.00000 0.00000 0.00000 2.58562 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R36 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R37 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R46 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 0.00000 0.00000 0.00000 0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71782 0.00000 0.00000 0.00000 0.00000 2.71783 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 -0.00000 -0.00000 1.87655 A3 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A4 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A5 2.26437 0.00000 0.00000 -0.00000 -0.00000 2.26437 A6 1.95100 -0.00000 0.00000 -0.00000 -0.00000 1.95100 A7 1.79272 0.00000 0.00000 0.00000 0.00000 1.79272 A8 1.79155 -0.00000 0.00000 -0.00000 -0.00000 1.79155 A9 1.87148 -0.00000 0.00000 -0.00000 -0.00000 1.87148 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 -0.00000 0.00000 0.00000 0.00000 1.91019 A14 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A15 1.93999 -0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 0.00000 0.00000 -0.00000 -0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 -0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A20 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A22 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A23 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A24 1.89259 -0.00000 0.00000 0.00000 0.00000 1.89259 A25 1.95310 -0.00000 0.00000 -0.00000 -0.00000 1.95310 A26 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A27 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A28 2.11483 -0.00000 0.00000 -0.00000 -0.00000 2.11483 A29 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 A30 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A31 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A32 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A33 1.90369 -0.00000 0.00000 -0.00000 -0.00000 1.90369 A34 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 -0.00000 -0.00000 2.18020 A39 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04847 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2.11043 A59 2.25125 0.00000 0.00000 -0.00000 -0.00000 2.25125 A60 2.06693 0.00000 0.00000 -0.00000 -0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 0.00000 0.00000 2.13378 A63 2.11875 0.00000 0.00000 -0.00000 -0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 0.00000 0.00000 2.08012 A66 2.00171 -0.00000 0.00000 -0.00000 -0.00000 2.00171 A67 2.12459 0.00000 0.00000 -0.00000 -0.00000 2.12459 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A72 2.10503 0.00000 0.00000 -0.00000 -0.00000 2.10503 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A76 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A77 2.09254 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00471 D121 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D123 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 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 0.000006 0.000004 NO Predicted change in Energy=-1.707031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560139 2.612007 2 9 0 -3.552208 -0.911015 1.745670 3 9 0 -6.943079 -0.983049 -1.477788 4 8 0 -0.785012 0.298117 -1.230241 5 7 0 -2.192976 2.003648 0.778996 6 7 0 1.566530 -1.041456 0.239810 7 7 0 -1.985872 2.739937 -0.332068 8 7 0 -3.815930 3.469122 0.763748 9 7 0 8.688773 0.796607 -1.724844 10 6 0 -1.505401 -0.183549 -0.122295 11 6 0 -0.868997 -1.543433 0.285290 12 6 0 -1.379007 0.831677 1.039041 13 6 0 -2.976902 -0.398791 -0.489385 14 6 0 -0.780945 -2.493047 -0.912046 15 6 0 0.495677 -1.356664 0.897394 16 6 0 -3.934028 -0.757207 0.457717 17 6 0 -3.423585 -0.245673 -1.802503 18 6 0 2.664844 -0.936503 1.069397 19 6 0 -5.270649 -0.959319 0.161976 20 6 0 -4.756605 -0.439933 -2.153055 21 6 0 -3.293463 2.441148 1.410245 22 6 0 2.410086 -1.179608 2.391558 23 6 0 -5.655601 -0.793385 -1.159908 24 6 0 3.969119 -0.574428 0.483279 25 6 0 -2.982704 3.607686 -0.296126 26 6 0 5.153936 -0.668131 1.225138 27 6 0 4.027183 -0.126984 -0.842673 28 6 0 6.370083 -0.314382 0.662812 29 6 0 5.239198 0.227745 -1.415801 30 6 0 6.414212 0.136016 -0.662031 31 6 0 7.674192 0.501974 -1.251077 32 1 0 -1.523724 -1.975473 1.049597 33 1 0 -0.333113 1.138594 1.117519 34 1 0 -1.706382 0.406869 1.987929 35 1 0 -0.117202 -2.072685 -1.668195 36 1 0 -1.769031 -2.648674 -1.351116 37 1 0 -0.384588 -3.459328 -0.593051 38 1 0 -1.019293 1.235591 -1.346978 39 1 0 -2.698141 0.024317 -2.560906 40 1 0 -5.980148 -1.232944 0.932588 41 1 0 -5.100880 -0.322049 -3.173282 42 1 0 -3.660522 1.989064 2.321195 43 1 0 3.088547 -1.148513 3.231065 44 1 0 -3.105050 4.364400 -1.057513 45 1 0 5.132297 -1.031925 2.246722 46 1 0 3.108879 -0.059792 -1.414072 47 1 0 7.285567 -0.389970 1.238587 48 1 0 5.282063 0.576356 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972942 3.358158 6.047885 2.988015 0.000000 6 N 2.561388 5.337237 8.681416 3.079814 4.867983 7 N 5.886524 4.483287 6.304539 2.865531 1.348881 8 N 7.040632 4.496590 5.884333 4.818478 2.186739 9 N 9.346850 12.837525 15.734770 9.499775 11.231145 10 C 3.803260 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568453 2.873865 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954429 4.152852 6.369619 2.809245 5.007367 15 C 1.745486 4.159754 7.817683 2.984174 4.305180 16 C 5.219135 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638403 18 C 2.535674 6.253777 9.939945 4.325983 5.685705 19 C 6.529114 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597848 21 C 5.815140 3.378825 5.778024 4.225763 1.341996 22 C 1.715946 6.003187 10.123841 5.050718 5.824230 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633956 11.094540 5.128279 6.686206 25 C 7.007679 4.991185 6.177034 4.081136 2.086264 26 C 4.701166 8.725072 12.399305 6.498740 7.830362 27 C 4.971838 8.047446 11.021926 4.846457 6.771985 28 C 6.076208 9.999020 13.500725 7.426587 8.872020 29 C 6.289646 9.411721 12.242456 6.027478 7.950357 30 C 6.757450 10.306445 13.428886 7.223432 8.924589 31 C 8.191464 11.705088 14.694261 8.461686 10.185148 32 H 2.791066 2.394230 6.061517 3.303417 4.044073 33 H 3.270005 3.867563 7.411386 2.534283 2.078944 34 H 3.209288 2.280917 6.431646 3.349234 2.061067 35 H 4.397430 4.980283 6.914923 2.501694 5.187877 36 H 4.821212 3.973571 5.437014 3.109096 5.134316 37 H 3.894855 4.690131 7.066011 3.832067 5.915816 38 H 5.159962 4.537406 6.326983 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915084 40 H 6.945641 2.580627 2.607604 5.831930 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430034 42 H 5.669824 2.958618 5.834459 4.872428 2.128915 43 H 2.452487 6.808996 11.083059 6.082800 6.621424 44 H 7.964806 5.990642 6.595628 4.684770 3.126947 45 H 4.427670 8.699787 12.636814 6.990911 8.064028 46 H 4.900798 7.421498 10.094470 3.914624 6.097295 47 H 6.778662 10.862136 14.497752 8.467752 9.786900 48 H 7.115441 9.888854 12.361823 6.193068 8.263492 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939122 13.027011 0.000000 10 C 3.209966 2.970123 4.411986 10.365811 0.000000 11 C 2.487135 4.469429 5.834299 10.043276 1.555769 12 C 3.581003 2.426866 3.601457 10.440330 1.547696 13 C 4.646237 3.295225 4.151514 11.791662 1.531796 14 C 2.990740 5.401143 6.896875 10.057734 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080330 4.239040 12.903991 2.561977 17 C 5.450280 3.625336 4.532028 12.157367 2.550762 18 C 1.380407 6.091755 7.842409 6.862883 4.402046 19 C 6.838115 4.971754 4.699939 14.195380 3.854831 20 C 6.787464 4.593967 4.967225 13.508908 3.841881 21 C 6.092452 2.198801 1.321991 12.494289 3.526312 22 C 2.315317 6.488869 7.938749 7.763511 4.758427 23 C 7.360701 5.161066 5.025317 14.443278 4.321192 24 C 2.459640 6.863798 8.777013 5.388012 5.521764 25 C 6.526659 1.322102 1.355286 12.089945 4.072605 26 C 3.738947 8.063292 9.888794 4.831451 6.811546 27 C 2.839514 6.681076 8.776502 4.833391 5.579572 28 C 4.876648 8.952130 10.866460 3.508777 7.915602 29 C 4.223791 7.725750 9.861658 3.509797 6.879821 30 C 5.069495 8.800607 10.853490 2.596070 7.944413 31 C 6.473674 9.958408 12.036876 1.157859 9.274105 32 H 3.328334 4.935349 5.914350 10.939700 2.141181 33 H 3.021859 2.719782 4.205535 9.465221 2.158579 34 H 3.983154 3.302077 3.914870 11.045172 2.200462 35 H 2.745700 5.332776 7.092712 9.261816 2.808156 36 H 4.029909 5.488407 6.788953 11.017045 2.767010 37 H 3.216617 6.408050 7.849741 10.085624 3.494075 38 H 3.793325 2.056058 4.155118 9.725329 1.936520 39 H 5.212226 3.584639 4.916244 11.443655 2.722620 40 H 7.580828 5.773854 5.178974 15.045207 4.715652 41 H 7.524699 5.210713 5.614649 13.910568 4.717539 42 H 6.390483 3.226154 2.154150 13.049806 3.916048 43 H 3.357917 7.318859 8.664988 7.727034 5.768929 44 H 7.261541 2.101835 2.150317 12.339722 4.910942 45 H 4.091758 8.458453 10.125680 5.636079 7.098663 46 H 2.465326 5.913181 8.071501 5.653778 4.793286 47 H 5.842035 9.910744 11.762708 3.486957 8.898074 48 H 4.859238 7.871078 10.070527 3.488245 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851145 4.491653 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413629 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864493 5.826598 20 C 4.719823 4.818157 2.436562 4.643410 6.142646 21 C 4.797962 2.528503 3.431335 6.004337 5.389246 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168419 6.510606 24 C 4.938172 5.557739 7.015991 5.309533 3.584436 25 C 5.598199 3.472858 4.011140 6.515063 6.178058 26 C 6.158344 6.705476 8.314004 6.566635 4.720261 27 C 5.220269 5.804031 7.018255 5.359213 4.124497 28 C 7.352372 7.842410 9.418111 7.639631 5.970764 29 C 6.583375 7.084605 8.291869 6.625602 5.510191 30 C 7.534129 8.006988 9.407914 7.664513 6.299916 31 C 8.917970 9.344183 10.716220 8.976327 7.720203 32 H 1.095212 2.810898 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638496 34 H 2.721005 1.089966 2.898344 4.204260 3.024629 35 H 2.159029 4.166126 3.517016 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761478 3.748616 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161324 5.044253 3.425975 5.658820 6.477103 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941260 2.861602 3.750806 6.231783 5.522236 43 H 4.949314 5.355854 7.154964 5.826329 3.494614 44 H 6.457983 4.455883 4.798664 7.242044 7.036865 45 H 6.334382 6.879578 8.581740 6.861423 4.839874 46 H 4.573021 5.191687 6.164958 4.615571 3.722039 47 H 8.290728 8.752548 10.406932 8.609110 6.866842 48 H 7.054410 7.519944 8.542386 6.965679 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190189 6.857560 4.126816 4.810251 22 C 6.645746 7.245281 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744995 1.475048 9.253361 9.116283 25 C 4.530518 4.160760 7.376253 5.128556 4.793551 26 C 9.120743 9.105984 2.508358 10.482704 10.472970 27 C 8.091296 7.513275 2.483405 9.388918 8.886505 28 C 10.315661 10.099427 3.779040 11.669337 11.478156 29 C 9.414259 8.684323 3.762842 10.693708 10.045169 30 C 10.446901 9.911034 4.266837 11.764979 11.284592 31 C 11.800690 11.136593 5.705032 13.103473 12.499019 32 H 2.764789 3.838770 4.315547 3.982448 4.802747 33 H 4.122619 4.471436 3.646381 5.449180 5.723259 34 H 2.942623 4.212122 4.664329 4.231380 5.212359 35 H 4.562690 3.779971 4.065107 5.580962 4.942169 36 H 3.396577 2.952239 5.333822 4.171894 3.800953 37 H 4.583021 4.585396 4.292716 5.540190 5.537589 38 H 3.965331 2.860466 4.912202 5.016832 4.174284 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330069 4.696283 7.080691 3.993457 5.207719 43 H 7.560499 8.280084 2.212981 8.906811 9.541345 44 H 5.404996 4.680731 8.118805 5.875283 5.197063 45 H 9.245229 9.498291 2.735603 10.610030 10.839690 46 H 7.320691 6.546642 2.670844 8.573773 7.909264 47 H 11.252730 11.133507 4.656008 12.615143 12.510781 48 H 9.752972 8.767691 4.633069 10.977084 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758948 8.821416 0.000000 24 C 7.918211 2.537392 9.766434 0.000000 25 C 2.090236 7.695714 5.221104 8.150178 0.000000 26 C 9.003357 3.025039 11.070240 1.401045 9.316747 27 C 8.078539 3.766069 9.710872 1.400616 7.961469 28 C 10.076493 4.406672 12.172462 2.421670 10.187090 29 C 9.256997 4.947778 10.945539 2.421381 8.959763 30 C 10.190530 5.204642 12.115777 2.791943 10.024390 31 C 11.451309 6.618711 13.392895 4.230154 11.141221 32 H 4.771644 4.231916 4.832355 5.696926 5.925476 33 H 3.247462 3.810824 6.103122 4.673961 3.887820 34 H 2.644019 4.430026 5.190936 5.953001 4.134144 35 H 6.319819 4.864809 5.706910 4.855063 6.508479 36 H 5.987929 5.799205 4.310926 6.371332 6.459725 37 H 6.876798 4.681369 5.933983 5.332532 7.535321 38 H 3.771935 5.618761 5.064296 5.613401 3.253630 39 H 4.686738 7.215977 3.373129 7.353769 4.248616 40 H 4.576613 8.516306 2.162656 9.981154 5.824613 41 H 5.648958 9.387090 2.140922 9.782588 5.311075 42 H 1.081176 6.848190 4.882667 8.255958 3.151150 43 H 7.545271 1.079838 9.791164 2.941991 8.480720 44 H 3.134362 8.546862 5.754871 8.764128 1.080414 45 H 9.151796 2.730059 11.315510 2.161485 9.687379 46 H 7.431114 4.028042 8.798799 2.145881 7.197749 47 H 10.952652 5.071804 13.167739 3.406368 11.125376 48 H 9.584019 5.889873 11.097355 3.406282 9.060805 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806695 6.148996 8.075953 7.527912 8.390404 33 H 5.777850 4.945323 6.873917 6.188538 7.049706 34 H 6.985803 6.416469 8.216168 7.736830 8.546326 35 H 6.174872 4.652221 7.114077 5.834955 6.967790 36 H 7.647687 6.341414 8.703448 7.575833 8.671494 37 H 6.463114 5.534487 7.556022 6.774835 7.691225 38 H 6.953323 5.251462 7.813101 6.339495 7.545542 39 H 8.744640 6.942997 9.630149 8.022095 9.308769 40 H 11.152239 10.223569 12.387282 11.555184 12.571277 41 H 11.163652 9.422915 12.095399 10.502773 11.794641 42 H 9.271283 8.578375 10.424448 9.811849 10.669286 43 H 2.918962 4.303475 4.249727 5.302146 5.278850 44 H 9.937188 8.431337 10.706477 9.320234 10.423626 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374513 3.334604 0.000000 34 H 9.924484 2.566980 1.782948 0.000000 35 H 8.216366 3.061722 4.256658 4.694776 0.000000 36 H 9.955454 2.505354 4.743356 4.526532 1.777876 37 H 9.003824 2.489527 4.906076 4.832812 1.774883 38 H 8.724911 4.038435 2.560078 3.504352 3.444073 39 H 10.465615 4.291171 4.512846 4.671385 3.443196 40 H 13.936260 4.519376 6.127593 4.697639 6.468646 41 H 12.945129 5.776033 6.578454 6.220293 5.492455 42 H 11.976990 4.679788 3.639201 2.536350 6.705829 43 H 6.621318 5.168724 4.626629 5.191912 5.927366 44 H 11.451980 6.865457 4.777052 5.185850 7.122937 45 H 4.587884 6.828324 5.988068 6.993185 6.630761 46 H 4.602633 5.585741 4.437611 5.914231 3.811026 47 H 2.673017 8.952829 7.771451 9.058235 8.129077 48 H 2.673021 8.063416 6.671828 8.275710 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797241 0.000000 39 H 3.077616 4.621771 2.399862 0.000000 40 H 4.995308 6.212459 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296627 42 H 6.210653 6.993535 4.582500 5.349889 4.205976 43 H 6.844190 5.659187 6.596726 8.270927 9.355820 44 H 7.145233 8.296225 3.771421 4.611083 6.599769 45 H 7.949003 6.662779 7.476521 9.249038 11.191684 46 H 5.522706 4.943201 4.327161 5.919780 9.460101 47 H 9.684733 8.462100 8.848632 10.690286 13.295994 48 H 7.829929 7.198238 6.429601 8.000166 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132303 0.000000 43 H 10.429067 7.498145 0.000000 44 H 5.515671 4.167306 9.335136 0.000000 45 H 11.601650 9.297611 2.271439 10.387116 0.000000 46 H 8.400223 7.998426 4.771061 7.636330 4.294261 47 H 13.148889 11.253831 4.707476 11.655086 2.462725 48 H 10.447395 10.229824 6.321808 9.306369 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4468092194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-849.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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2630 2173. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 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 0.000000459 -0.000003331 -0.000001894 2 9 0.000000294 -0.000002426 -0.000000583 3 9 -0.000000045 0.000001246 -0.000000284 4 8 -0.000000183 0.000001508 0.000000578 5 7 -0.000000151 -0.000001148 0.000002577 6 7 0.000000067 -0.000000265 -0.000001274 7 7 -0.000000108 0.000000336 0.000003688 8 7 -0.000000187 -0.000001241 0.000004817 9 7 -0.000000279 0.000002746 0.000000114 10 6 -0.000000015 0.000000064 -0.000000014 11 6 0.000000151 -0.000000389 -0.000001669 12 6 0.000000028 -0.000001377 0.000001254 13 6 -0.000000024 0.000000349 0.000000056 14 6 0.000000099 0.000000997 -0.000002823 15 6 0.000000189 -0.000000942 -0.000001586 16 6 0.000000093 -0.000000871 -0.000000380 17 6 -0.000000200 0.000001905 0.000000170 18 6 0.000000249 -0.000001153 -0.000001296 19 6 0.000000103 -0.000000621 -0.000000458 20 6 -0.000000206 0.000002220 0.000000112 21 6 -0.000000075 -0.000001916 0.000003576 22 6 0.000000332 -0.000002617 -0.000001596 23 6 -0.000000154 0.000000949 -0.000000226 24 6 0.000000121 -0.000000346 -0.000001004 25 6 -0.000000270 -0.000000113 0.000004800 26 6 0.000000181 -0.000001065 -0.000001305 27 6 -0.000000057 0.000001288 -0.000000520 28 6 0.000000052 -0.000000284 -0.000001064 29 6 -0.000000067 0.000002058 -0.000000127 30 6 -0.000000030 0.000001314 -0.000000500 31 6 -0.000000321 0.000002021 -0.000000062 32 1 0.000000230 -0.000001426 -0.000002076 33 1 0.000000027 -0.000001396 0.000001520 34 1 0.000000171 -0.000002578 0.000000828 35 1 -0.000000039 0.000001997 -0.000002367 36 1 0.000000038 0.000001474 -0.000002903 37 1 0.000000191 0.000000672 -0.000004039 38 1 -0.000000234 0.000001510 0.000001742 39 1 -0.000000299 0.000002883 0.000000445 40 1 0.000000192 -0.000001611 -0.000000720 41 1 -0.000000340 0.000003441 0.000000301 42 1 0.000000070 -0.000003142 0.000002969 43 1 0.000000442 -0.000003699 -0.000001615 44 1 -0.000000458 0.000001026 0.000005758 45 1 0.000000316 -0.000002315 -0.000001676 46 1 -0.000000173 0.000001896 -0.000000313 47 1 0.000000143 -0.000000935 -0.000001157 48 1 -0.000000327 0.000003309 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005758 RMS 0.000001582 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 0.000000054 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.05D-11 DEPred=-1.71D-12 R=-1.78D+01 Trust test=-1.78D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00252 0.00295 0.00376 0.00505 0.00658 Eigenvalues --- 0.01041 0.01068 0.01280 0.01508 0.01568 Eigenvalues --- 0.01761 0.01864 0.01978 0.02093 0.02106 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02201 Eigenvalues --- 0.02207 0.02213 0.02234 0.02237 0.02260 Eigenvalues --- 0.02276 0.02278 0.02283 0.02375 0.02495 Eigenvalues --- 0.02523 0.02797 0.02825 0.03204 0.04197 Eigenvalues --- 0.04898 0.05117 0.05479 0.05550 0.05645 Eigenvalues --- 0.05737 0.05803 0.06116 0.06564 0.07177 Eigenvalues --- 0.07851 0.08317 0.08472 0.09270 0.12625 Eigenvalues --- 0.14427 0.14570 0.15738 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16021 0.16088 0.16221 0.16251 0.17126 Eigenvalues --- 0.17928 0.19989 0.20361 0.21527 0.22044 Eigenvalues --- 0.22467 0.22733 0.23413 0.23974 0.24042 Eigenvalues --- 0.24599 0.24902 0.24964 0.25052 0.25263 Eigenvalues --- 0.25361 0.25860 0.26093 0.27048 0.27928 Eigenvalues --- 0.28209 0.29120 0.29624 0.30849 0.31591 Eigenvalues --- 0.32693 0.33020 0.34118 0.34323 0.34447 Eigenvalues --- 0.34576 0.34583 0.34689 0.34988 0.35227 Eigenvalues --- 0.35424 0.35475 0.35520 0.35552 0.35637 Eigenvalues --- 0.35702 0.35741 0.35922 0.36099 0.36272 Eigenvalues --- 0.37347 0.39897 0.41020 0.42548 0.42560 Eigenvalues --- 0.43090 0.43374 0.44621 0.45896 0.46400 Eigenvalues --- 0.46760 0.46922 0.47370 0.47595 0.47653 Eigenvalues --- 0.48087 0.48804 0.50074 0.50684 0.52662 Eigenvalues --- 0.53044 0.53304 0.54781 0.56887 0.60797 Eigenvalues --- 0.63669 0.66265 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.03255507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 0.00000 0.00000 0.00000 0.00000 3.29849 R2 3.24267 0.00000 0.00000 -0.00000 -0.00000 3.24267 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R4 2.53154 -0.00000 0.00000 -0.00000 -0.00000 2.53154 R5 2.65808 0.00000 0.00000 -0.00000 -0.00000 2.65808 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R8 2.74087 -0.00000 0.00000 -0.00000 -0.00000 2.74087 R9 2.53600 0.00000 0.00000 0.00000 0.00000 2.53600 R10 2.44827 -0.00000 0.00000 -0.00000 -0.00000 2.44827 R11 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R12 2.49841 -0.00000 0.00000 -0.00000 -0.00000 2.49841 R13 2.49820 -0.00000 0.00000 -0.00000 -0.00000 2.49820 R14 2.56112 0.00000 0.00000 0.00000 0.00000 2.56112 R15 2.18804 -0.00000 0.00000 -0.00000 -0.00000 2.18804 R16 2.93998 0.00000 0.00000 0.00000 0.00000 2.93998 R17 2.92472 -0.00000 0.00000 -0.00000 -0.00000 2.92472 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R20 2.84834 0.00000 0.00000 0.00000 0.00000 2.84834 R21 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R22 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R23 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R24 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R25 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R26 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R27 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R28 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 R31 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R32 2.58562 -0.00000 0.00000 -0.00000 -0.00000 2.58562 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R35 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 R36 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R37 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R41 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R45 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R46 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R47 2.64563 -0.00000 0.00000 -0.00000 -0.00000 2.64563 R48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R49 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 R50 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R51 2.71783 -0.00000 0.00000 -0.00000 -0.00000 2.71782 A1 1.56039 0.00000 0.00000 0.00000 0.00000 1.56039 A2 1.87655 -0.00000 0.00000 0.00000 0.00000 1.87655 A3 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09737 A4 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A5 2.26437 -0.00000 0.00000 0.00000 0.00000 2.26438 A6 1.95100 0.00000 0.00000 0.00000 0.00000 1.95100 A7 1.79272 -0.00000 0.00000 -0.00000 -0.00000 1.79272 A8 1.79155 -0.00000 0.00000 0.00000 0.00000 1.79155 A9 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92980 -0.00000 0.00000 0.00000 0.00000 1.92980 A12 1.92131 -0.00000 0.00000 -0.00000 -0.00000 1.92131 A13 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A14 1.92884 -0.00000 0.00000 -0.00000 -0.00000 1.92884 A15 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A16 1.94813 -0.00000 0.00000 0.00000 0.00000 1.94813 A17 1.85782 -0.00000 0.00000 -0.00000 -0.00000 1.85782 A18 1.92031 0.00000 0.00000 -0.00000 -0.00000 1.92031 A19 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A20 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A21 1.92801 -0.00000 0.00000 -0.00000 -0.00000 1.92801 A22 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A23 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A24 1.89259 0.00000 0.00000 -0.00000 -0.00000 1.89259 A25 1.95310 -0.00000 0.00000 0.00000 0.00000 1.95310 A26 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A27 2.13308 -0.00000 0.00000 -0.00000 -0.00000 2.13308 A28 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 A29 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A33 1.90369 0.00000 0.00000 0.00000 0.00000 1.90369 A34 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A35 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11430 0.00000 0.00000 0.00000 0.00000 2.11430 A38 2.18020 -0.00000 0.00000 0.00000 0.00000 2.18020 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A41 2.16011 0.00000 0.00000 0.00000 0.00000 2.16011 A42 2.12729 -0.00000 0.00000 0.00000 0.00000 2.12729 A43 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A44 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A45 2.00322 -0.00000 0.00000 -0.00000 -0.00000 2.00322 A46 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A47 2.20461 0.00000 0.00000 0.00000 0.00000 2.20461 A48 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 A52 2.12515 0.00000 0.00000 0.00000 0.00000 2.12515 A53 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A54 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A55 2.13934 0.00000 0.00000 0.00000 0.00000 2.13934 A56 2.21806 0.00000 0.00000 0.00000 0.00000 2.21806 A57 1.92146 -0.00000 0.00000 0.00000 0.00000 1.92146 A58 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A59 2.25125 0.00000 0.00000 0.00000 0.00000 2.25126 A60 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 A61 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A62 2.13378 -0.00000 0.00000 -0.00000 -0.00000 2.13378 A63 2.11875 0.00000 0.00000 0.00000 0.00000 2.11875 A64 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A65 2.08012 -0.00000 0.00000 -0.00000 -0.00000 2.08012 A66 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A67 2.12459 -0.00000 0.00000 0.00000 0.00000 2.12459 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A71 2.07753 0.00000 0.00000 -0.00000 -0.00000 2.07753 A72 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A75 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A76 2.10339 -0.00000 0.00000 -0.00000 -0.00000 2.10339 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A79 2.10340 -0.00000 0.00000 -0.00000 -0.00000 2.10340 A80 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A81 2.09958 0.00000 0.00000 -0.00000 -0.00000 2.09958 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A84 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 A85 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D2 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13606 D3 -0.00640 -0.00000 0.00000 -0.00001 -0.00001 -0.00640 D4 3.12610 -0.00000 0.00000 0.00000 0.00000 3.12610 D5 -2.89204 0.00000 0.00000 0.00000 0.00000 -2.89203 D6 -0.81315 -0.00000 0.00000 0.00000 0.00000 -0.81315 D7 1.30980 -0.00000 0.00000 0.00000 0.00000 1.30980 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D10 -1.02100 -0.00000 0.00000 -0.00000 -0.00000 -1.02100 D11 1.05514 -0.00000 0.00000 -0.00000 -0.00000 1.05513 D12 3.12547 -0.00000 0.00000 -0.00000 -0.00000 3.12547 D13 1.96440 0.00000 0.00000 -0.00000 -0.00000 1.96440 D14 -2.24265 0.00000 0.00000 -0.00000 -0.00000 -2.24265 D15 -0.17231 0.00000 0.00000 -0.00000 -0.00000 -0.17232 D16 -0.02049 0.00000 0.00000 0.00000 0.00000 -0.02048 D17 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D18 -3.01884 0.00000 0.00000 0.00000 0.00000 -3.01884 D19 0.12906 -0.00000 0.00000 -0.00000 -0.00000 0.12906 D20 -0.00429 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D21 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D22 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D23 -3.13458 0.00000 0.00000 -0.00000 -0.00000 -3.13458 D24 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D25 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D26 0.01641 -0.00000 0.00000 -0.00000 -0.00000 0.01641 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D30 -0.91947 -0.00000 0.00000 -0.00000 -0.00000 -0.91947 D31 1.23168 -0.00000 0.00000 0.00000 0.00000 1.23168 D32 -3.00159 -0.00000 0.00000 0.00000 0.00000 -3.00159 D33 -2.98548 -0.00000 0.00000 -0.00000 -0.00000 -2.98548 D34 -0.83433 0.00000 0.00000 0.00000 0.00000 -0.83433 D35 1.21559 -0.00000 0.00000 -0.00000 -0.00000 1.21559 D36 1.17445 0.00000 0.00000 0.00000 0.00000 1.17445 D37 -2.95759 0.00000 0.00000 0.00000 0.00000 -2.95759 D38 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D39 1.29184 -0.00000 0.00000 -0.00000 -0.00000 1.29184 D40 -0.78864 -0.00000 0.00000 0.00000 0.00000 -0.78864 D41 -2.89924 -0.00000 0.00000 -0.00000 -0.00000 -2.89924 D42 -2.94382 0.00000 0.00000 0.00000 0.00000 -2.94382 D43 1.25889 0.00000 0.00000 0.00000 0.00000 1.25889 D44 -0.85171 0.00000 0.00000 0.00000 0.00000 -0.85171 D45 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D46 -2.91217 0.00000 0.00000 0.00000 0.00000 -2.91217 D47 1.26041 -0.00000 0.00000 -0.00000 -0.00000 1.26041 D48 -3.03932 0.00000 0.00000 -0.00000 -0.00000 -3.03932 D49 0.10459 0.00000 0.00000 0.00000 0.00000 0.10459 D50 1.18607 -0.00000 0.00000 -0.00000 -0.00000 1.18607 D51 -1.95320 -0.00000 0.00000 -0.00000 -0.00000 -1.95320 D52 -0.93265 0.00000 0.00000 -0.00000 -0.00000 -0.93265 D53 2.21127 0.00000 0.00000 0.00000 0.00000 2.21127 D54 1.10814 -0.00000 0.00000 -0.00000 -0.00000 1.10814 D55 -0.99255 -0.00000 0.00000 -0.00000 -0.00000 -0.99255 D56 -3.08595 -0.00000 0.00000 -0.00000 -0.00000 -3.08595 D57 -1.05886 0.00000 0.00000 -0.00000 -0.00000 -1.05887 D58 3.12363 0.00000 0.00000 -0.00000 -0.00000 3.12363 D59 1.03023 0.00000 0.00000 -0.00000 -0.00000 1.03023 D60 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D61 1.05630 -0.00000 0.00000 -0.00000 -0.00000 1.05630 D62 -1.03710 -0.00000 0.00000 -0.00000 -0.00000 -1.03710 D63 1.86227 -0.00000 0.00000 0.00001 0.00001 1.86227 D64 -1.28021 -0.00000 0.00000 0.00000 0.00000 -1.28020 D65 -2.25863 -0.00000 0.00000 0.00001 0.00001 -2.25862 D66 0.88208 -0.00000 0.00000 0.00000 0.00000 0.88209 D67 -0.17268 -0.00000 0.00000 0.00001 0.00001 -0.17268 D68 2.96803 -0.00000 0.00000 0.00000 0.00000 2.96803 D69 0.00817 -0.00000 0.00000 0.00000 0.00000 0.00817 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D72 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D73 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D74 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00697 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D77 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D78 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D79 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D80 -3.13669 -0.00000 0.00000 0.00000 0.00000 -3.13669 D81 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D82 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D83 3.13393 0.00000 0.00000 0.00000 0.00000 3.13393 D84 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D85 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D86 -3.12599 0.00000 0.00000 -0.00001 -0.00001 -3.12600 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D89 -2.95426 -0.00000 0.00000 -0.00007 -0.00007 -2.95433 D90 0.18751 -0.00000 0.00000 -0.00007 -0.00007 0.18745 D91 0.19622 -0.00000 0.00000 -0.00007 -0.00007 0.19615 D92 -2.94520 -0.00000 0.00000 -0.00007 -0.00007 -2.94527 D93 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D94 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D95 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D98 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D99 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D100 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D101 -3.13298 0.00000 0.00000 -0.00000 -0.00000 -3.13298 D102 0.02234 -0.00000 0.00000 -0.00001 -0.00001 0.02233 D103 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D105 3.13463 0.00000 0.00000 0.00000 0.00000 3.13463 D106 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D107 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D108 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D111 3.12357 0.00000 0.00000 0.00001 0.00001 3.12358 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D113 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D116 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D117 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D118 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D119 3.13361 0.00000 0.00000 0.00000 0.00000 3.13361 D120 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D121 0.00285 0.00000 0.00000 -0.00000 -0.00000 0.00285 D122 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D123 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D124 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.504527D-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) 1.7455 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7159 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3396 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4066 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4504 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2956 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3804 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,21) 1.322 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3553 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5558 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0952 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0928 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3934 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3954 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3683 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3868 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -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) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.401 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4006 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.399 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4382 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4036 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5186 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1707 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5972 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.7391 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.784 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7154 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6482 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2282 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9413 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5696 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0829 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.446 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5146 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1533 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6195 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4453 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0256 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6049 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8622 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4671 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8471 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6049 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4375 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9043 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.536 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.2163 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1709 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6126 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7717 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5328 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.957 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0736 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8288 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6415 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9431 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1407 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9161 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8642 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3689 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7653 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.885 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.139 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9739 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7762 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9072 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3148 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0246 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1846 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7907 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4559 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7619 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7822 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3381 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5752 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0856 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0914 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9187 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9874 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4265 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3171 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2564 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3955 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4225 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1819 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6893 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7301 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5799 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6782 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2837 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0335 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6092 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9379 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4528 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5898 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5153 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8938 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6424 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5157 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8419 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.2968 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8054 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8975 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.976 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.992 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3621 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.6833 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3668 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1126 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.7014 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5901 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.0461 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.541 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8356 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4992 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.4547 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0761 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.5518 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.4943 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.8729 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1736 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1876 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9665 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3947 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.246 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.8014 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0496 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5981 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2524 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4406 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9402 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4414 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4211 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8923 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6815 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.5702 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.9783 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.0552 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.8035 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.648 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2908 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.4575 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.006 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0168 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.1856 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.1141 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6686 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.129 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7995 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6528 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8552 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2163 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1403 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9928 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.9567 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.9101 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.4369 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.6962 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.4919 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.8689 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.812 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.6686 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.9706 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.0276 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.1175 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5216 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.4214 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.7003 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.3503 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.4096 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5398 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8937 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.0558 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4682 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9834 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6592 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.144 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8805 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3996 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0065 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4744 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6966 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1971 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1748 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.719 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0891 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9027 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5607 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4311 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.319 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1064 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8285 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4031 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.2705 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.7398 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.2383 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.7514 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9545 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0693 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1524 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8238 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9192 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0568 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0888 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9352 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5066 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2796 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4831 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7306 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6013 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2514 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3887 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7586 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2557 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8665 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9677 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.643 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0693 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9197 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0092 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0704 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8832 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5428 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.27 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1632 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9758 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9256 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560139 2.612007 2 9 0 -3.552208 -0.911015 1.745670 3 9 0 -6.943079 -0.983049 -1.477788 4 8 0 -0.785012 0.298117 -1.230241 5 7 0 -2.192976 2.003648 0.778996 6 7 0 1.566530 -1.041456 0.239810 7 7 0 -1.985872 2.739937 -0.332068 8 7 0 -3.815930 3.469122 0.763748 9 7 0 8.688773 0.796607 -1.724844 10 6 0 -1.505401 -0.183549 -0.122295 11 6 0 -0.868997 -1.543433 0.285290 12 6 0 -1.379007 0.831677 1.039041 13 6 0 -2.976902 -0.398791 -0.489385 14 6 0 -0.780945 -2.493047 -0.912046 15 6 0 0.495677 -1.356664 0.897394 16 6 0 -3.934028 -0.757207 0.457717 17 6 0 -3.423585 -0.245673 -1.802503 18 6 0 2.664844 -0.936503 1.069397 19 6 0 -5.270649 -0.959319 0.161976 20 6 0 -4.756605 -0.439933 -2.153055 21 6 0 -3.293463 2.441148 1.410245 22 6 0 2.410086 -1.179608 2.391558 23 6 0 -5.655601 -0.793385 -1.159908 24 6 0 3.969119 -0.574428 0.483279 25 6 0 -2.982704 3.607686 -0.296126 26 6 0 5.153936 -0.668131 1.225138 27 6 0 4.027183 -0.126984 -0.842673 28 6 0 6.370083 -0.314382 0.662812 29 6 0 5.239198 0.227745 -1.415801 30 6 0 6.414212 0.136016 -0.662031 31 6 0 7.674192 0.501974 -1.251077 32 1 0 -1.523724 -1.975473 1.049597 33 1 0 -0.333113 1.138594 1.117519 34 1 0 -1.706382 0.406869 1.987929 35 1 0 -0.117202 -2.072685 -1.668195 36 1 0 -1.769031 -2.648674 -1.351116 37 1 0 -0.384588 -3.459328 -0.593051 38 1 0 -1.019293 1.235591 -1.346978 39 1 0 -2.698141 0.024317 -2.560906 40 1 0 -5.980148 -1.232944 0.932588 41 1 0 -5.100880 -0.322049 -3.173282 42 1 0 -3.660522 1.989064 2.321195 43 1 0 3.088547 -1.148513 3.231065 44 1 0 -3.105050 4.364400 -1.057513 45 1 0 5.132297 -1.031925 2.246722 46 1 0 3.108879 -0.059792 -1.414072 47 1 0 7.285567 -0.389970 1.238587 48 1 0 5.282063 0.576356 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732997 4.679090 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972942 3.358158 6.047885 2.988015 0.000000 6 N 2.561388 5.337237 8.681416 3.079814 4.867983 7 N 5.886524 4.483287 6.304539 2.865531 1.348881 8 N 7.040632 4.496590 5.884333 4.818478 2.186739 9 N 9.346850 12.837525 15.734770 9.499775 11.231145 10 C 3.803260 2.864947 5.660822 1.406594 2.463517 11 C 2.835444 3.119660 6.349562 2.386460 3.818173 12 C 3.568453 2.873865 6.370758 2.405651 1.450408 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954429 4.152852 6.369619 2.809245 5.007367 15 C 1.745486 4.159754 7.817683 2.984174 4.305180 16 C 5.219135 1.352134 3.584909 3.725481 3.279756 17 C 6.216643 3.612307 3.610541 2.754134 3.638403 18 C 2.535674 6.253777 9.939945 4.325983 5.685705 19 C 6.529114 2.337405 2.342309 4.862135 4.316475 20 C 7.368810 4.107621 2.351941 4.143653 4.597848 21 C 5.815140 3.378825 5.778024 4.225763 1.341996 22 C 1.715946 6.003187 10.123841 5.050718 5.824230 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633956 11.094540 5.128279 6.686206 25 C 7.007679 4.991185 6.177034 4.081136 2.086264 26 C 4.701166 8.725072 12.399305 6.498740 7.830362 27 C 4.971838 8.047446 11.021926 4.846457 6.771985 28 C 6.076208 9.999020 13.500725 7.426587 8.872020 29 C 6.289646 9.411721 12.242456 6.027478 7.950357 30 C 6.757450 10.306445 13.428886 7.223432 8.924589 31 C 8.191464 11.705088 14.694261 8.461686 10.185148 32 H 2.791066 2.394230 6.061517 3.303417 4.044073 33 H 3.270005 3.867563 7.411386 2.534283 2.078944 34 H 3.209288 2.280917 6.431646 3.349234 2.061067 35 H 4.397430 4.980283 6.914923 2.501694 5.187877 36 H 4.821212 3.973571 5.437014 3.109096 5.134316 37 H 3.894855 4.690131 7.066011 3.832067 5.915816 38 H 5.159962 4.537406 6.326983 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346423 3.915084 40 H 6.945641 2.580627 2.607604 5.831930 4.984154 41 H 8.321791 5.190506 2.589462 4.773545 5.430034 42 H 5.669824 2.958618 5.834459 4.872428 2.128915 43 H 2.452487 6.808996 11.083059 6.082800 6.621424 44 H 7.964806 5.990642 6.595628 4.684770 3.126947 45 H 4.427670 8.699787 12.636814 6.990911 8.064028 46 H 4.900798 7.421498 10.094470 3.914624 6.097295 47 H 6.778662 10.862136 14.497752 8.467752 9.786900 48 H 7.115441 9.888854 12.361823 6.193068 8.263492 6 7 8 9 10 6 N 0.000000 7 N 5.219725 0.000000 8 N 7.042066 2.254249 0.000000 9 N 7.613454 10.939122 13.027011 0.000000 10 C 3.209966 2.970123 4.411986 10.365811 0.000000 11 C 2.487135 4.469429 5.834299 10.043276 1.555769 12 C 3.581003 2.426866 3.601457 10.440330 1.547696 13 C 4.646237 3.295225 4.151514 11.791662 1.531796 14 C 2.990740 5.401143 6.896875 10.057734 2.546041 15 C 1.295568 4.944876 6.472714 8.867892 2.533827 16 C 5.512206 4.080330 4.239040 12.903991 2.561977 17 C 5.450280 3.625336 4.532028 12.157367 2.550762 18 C 1.380407 6.091755 7.842409 6.862883 4.402046 19 C 6.838115 4.971754 4.699939 14.195380 3.854831 20 C 6.787464 4.593967 4.967225 13.508908 3.841881 21 C 6.092452 2.198801 1.321991 12.494289 3.526312 22 C 2.315317 6.488869 7.938749 7.763511 4.758427 23 C 7.360701 5.161066 5.025317 14.443278 4.321192 24 C 2.459640 6.863798 8.777013 5.388012 5.521764 25 C 6.526659 1.322102 1.355286 12.089945 4.072605 26 C 3.738947 8.063292 9.888794 4.831451 6.811546 27 C 2.839514 6.681076 8.776502 4.833391 5.579572 28 C 4.876648 8.952130 10.866460 3.508777 7.915602 29 C 4.223791 7.725750 9.861658 3.509797 6.879821 30 C 5.069495 8.800607 10.853490 2.596070 7.944413 31 C 6.473674 9.958408 12.036876 1.157859 9.274105 32 H 3.328334 4.935349 5.914350 10.939700 2.141181 33 H 3.021859 2.719782 4.205535 9.465221 2.158579 34 H 3.983154 3.302077 3.914870 11.045172 2.200462 35 H 2.745700 5.332776 7.092712 9.261816 2.808156 36 H 4.029909 5.488407 6.788953 11.017045 2.767010 37 H 3.216617 6.408050 7.849741 10.085624 3.494075 38 H 3.793325 2.056058 4.155118 9.725329 1.936520 39 H 5.212226 3.584639 4.916244 11.443655 2.722620 40 H 7.580828 5.773854 5.178974 15.045207 4.715652 41 H 7.524699 5.210713 5.614649 13.910568 4.717539 42 H 6.390483 3.226154 2.154150 13.049806 3.916048 43 H 3.357917 7.318859 8.664988 7.727034 5.768929 44 H 7.261541 2.101835 2.150317 12.339722 4.910942 45 H 4.091758 8.458453 10.125680 5.636079 7.098663 46 H 2.465326 5.913181 8.071501 5.653778 4.793286 47 H 5.842035 9.910744 11.762708 3.486957 8.898074 48 H 4.859238 7.871078 10.070527 3.488245 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530496 0.000000 14 C 1.530730 3.901053 3.063785 0.000000 15 C 1.507279 2.885021 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393396 3.851145 4.491653 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413629 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864493 5.826598 20 C 4.719823 4.818157 2.436562 4.643410 6.142646 21 C 4.797962 2.528503 3.431335 6.004337 5.389246 22 C 3.914220 4.497977 6.158665 4.777196 2.434920 23 C 5.055961 5.075969 2.789396 5.168419 6.510606 24 C 4.938172 5.557739 7.015991 5.309533 3.584436 25 C 5.598199 3.472858 4.011140 6.515063 6.178058 26 C 6.158344 6.705476 8.314004 6.566635 4.720261 27 C 5.220269 5.804031 7.018255 5.359213 4.124497 28 C 7.352372 7.842410 9.418111 7.639631 5.970764 29 C 6.583375 7.084605 8.291869 6.625602 5.510191 30 C 7.534129 8.006988 9.407914 7.664513 6.299916 31 C 8.917970 9.344183 10.716220 8.976327 7.720203 32 H 1.095212 2.810898 2.639341 2.160473 2.117563 33 H 2.858854 1.092818 3.454753 4.184317 2.638496 34 H 2.721005 1.089966 2.898344 4.204260 3.024629 35 H 2.159029 4.166126 3.517016 1.090422 2.733231 36 H 2.170126 4.240026 2.695089 1.092390 3.442963 37 H 2.162588 4.697373 4.012197 1.092042 2.723506 38 H 3.226432 2.446555 2.690521 3.761478 3.748616 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161324 5.044253 3.425975 5.658820 6.477103 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941260 2.861602 3.750806 6.231783 5.522236 43 H 4.949314 5.355854 7.154964 5.826329 3.494614 44 H 6.457983 4.455883 4.798664 7.242044 7.036865 45 H 6.334382 6.879578 8.581740 6.861423 4.839874 46 H 4.573021 5.191687 6.164958 4.615571 3.722039 47 H 8.290728 8.752548 10.406932 8.609110 6.866842 48 H 7.054410 7.519944 8.542386 6.965679 6.147731 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383788 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427626 0.000000 21 C 3.398104 4.190189 6.857560 4.126816 4.810251 22 C 6.645746 7.245281 1.368252 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386758 1.385446 24 C 7.905301 7.744995 1.475048 9.253361 9.116283 25 C 4.530518 4.160760 7.376253 5.128556 4.793551 26 C 9.120743 9.105984 2.508358 10.482704 10.472970 27 C 8.091296 7.513275 2.483405 9.388918 8.886505 28 C 10.315661 10.099427 3.779040 11.669337 11.478156 29 C 9.414259 8.684323 3.762842 10.693708 10.045169 30 C 10.446901 9.911034 4.266837 11.764979 11.284592 31 C 11.800690 11.136593 5.705032 13.103473 12.499019 32 H 2.764789 3.838770 4.315547 3.982448 4.802747 33 H 4.122619 4.471436 3.646381 5.449180 5.723259 34 H 2.942623 4.212122 4.664329 4.231380 5.212359 35 H 4.562690 3.779971 4.065107 5.580962 4.942169 36 H 3.396577 2.952239 5.333822 4.171894 3.800953 37 H 4.583021 4.585396 4.292716 5.540190 5.537589 38 H 3.965331 2.860466 4.912202 5.016832 4.174284 39 H 3.354143 1.083668 6.547051 3.872909 2.149220 40 H 2.153703 3.871879 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330069 4.696283 7.080691 3.993457 5.207719 43 H 7.560499 8.280084 2.212981 8.906811 9.541345 44 H 5.404996 4.680731 8.118805 5.875283 5.197063 45 H 9.245229 9.498291 2.735603 10.610030 10.839690 46 H 7.320691 6.546642 2.670844 8.573773 7.909264 47 H 11.252730 11.133507 4.656008 12.615143 12.510781 48 H 9.752972 8.767691 4.633069 10.977084 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758948 8.821416 0.000000 24 C 7.918211 2.537392 9.766434 0.000000 25 C 2.090236 7.695714 5.221104 8.150178 0.000000 26 C 9.003357 3.025039 11.070240 1.401045 9.316747 27 C 8.078539 3.766069 9.710872 1.400616 7.961469 28 C 10.076493 4.406672 12.172462 2.421670 10.187090 29 C 9.256997 4.947778 10.945539 2.421381 8.959763 30 C 10.190530 5.204642 12.115777 2.791943 10.024390 31 C 11.451309 6.618711 13.392895 4.230154 11.141221 32 H 4.771644 4.231916 4.832355 5.696926 5.925476 33 H 3.247462 3.810824 6.103122 4.673961 3.887820 34 H 2.644019 4.430026 5.190936 5.953001 4.134144 35 H 6.319819 4.864809 5.706910 4.855063 6.508479 36 H 5.987929 5.799205 4.310926 6.371332 6.459725 37 H 6.876798 4.681369 5.933983 5.332532 7.535321 38 H 3.771935 5.618761 5.064296 5.613401 3.253630 39 H 4.686738 7.215977 3.373129 7.353769 4.248616 40 H 4.576613 8.516306 2.162656 9.981154 5.824613 41 H 5.648958 9.387090 2.140922 9.782588 5.311075 42 H 1.081176 6.848190 4.882667 8.255958 3.151150 43 H 7.545271 1.079838 9.791164 2.941991 8.480720 44 H 3.134362 8.546862 5.754871 8.764128 1.080414 45 H 9.151796 2.730059 11.315510 2.161485 9.687379 46 H 7.431114 4.028042 8.798799 2.145881 7.197749 47 H 10.952652 5.071804 13.167739 3.406368 11.125376 48 H 9.584019 5.889873 11.097355 3.406282 9.060805 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385772 2.791197 0.000000 29 C 2.790058 1.386827 2.427639 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806695 6.148996 8.075953 7.527912 8.390404 33 H 5.777850 4.945323 6.873917 6.188538 7.049706 34 H 6.985803 6.416469 8.216168 7.736830 8.546326 35 H 6.174872 4.652221 7.114077 5.834955 6.967790 36 H 7.647687 6.341414 8.703448 7.575833 8.671494 37 H 6.463114 5.534487 7.556022 6.774835 7.691225 38 H 6.953323 5.251462 7.813101 6.339495 7.545542 39 H 8.744640 6.942997 9.630149 8.022095 9.308769 40 H 11.152239 10.223569 12.387282 11.555184 12.571277 41 H 11.163652 9.422915 12.095399 10.502773 11.794641 42 H 9.271283 8.578375 10.424448 9.811849 10.669286 43 H 2.918962 4.303475 4.249727 5.302146 5.278850 44 H 9.937188 8.431337 10.706477 9.320234 10.423626 45 H 1.084642 3.403610 2.134422 3.874567 3.386479 46 H 3.393783 1.083648 3.874753 2.149637 3.395457 47 H 2.149745 3.875290 1.084132 3.408074 2.155985 48 H 3.874245 2.150772 3.407971 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799617 0.000000 33 H 8.374513 3.334604 0.000000 34 H 9.924484 2.566980 1.782948 0.000000 35 H 8.216366 3.061722 4.256658 4.694776 0.000000 36 H 9.955454 2.505354 4.743356 4.526532 1.777876 37 H 9.003824 2.489527 4.906076 4.832812 1.774883 38 H 8.724911 4.038435 2.560078 3.504352 3.444073 39 H 10.465615 4.291171 4.512846 4.671385 3.443196 40 H 13.936260 4.519376 6.127593 4.697639 6.468646 41 H 12.945129 5.776033 6.578454 6.220293 5.492455 42 H 11.976990 4.679788 3.639201 2.536350 6.705829 43 H 6.621318 5.168724 4.626629 5.191912 5.927366 44 H 11.451980 6.865457 4.777052 5.185850 7.122937 45 H 4.587884 6.828324 5.988068 6.993185 6.630761 46 H 4.602633 5.585741 4.437611 5.914231 3.811026 47 H 2.673017 8.952829 7.771451 9.058235 8.129077 48 H 2.673021 8.063416 6.671828 8.275710 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797241 0.000000 39 H 3.077616 4.621771 2.399862 0.000000 40 H 4.995308 6.212459 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296627 42 H 6.210653 6.993535 4.582500 5.349889 4.205976 43 H 6.844190 5.659187 6.596726 8.270927 9.355820 44 H 7.145233 8.296225 3.771421 4.611083 6.599769 45 H 7.949003 6.662779 7.476521 9.249038 11.191684 46 H 5.522706 4.943201 4.327161 5.919780 9.460101 47 H 9.684733 8.462100 8.848632 10.690286 13.295994 48 H 7.829929 7.198238 6.429601 8.000166 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132303 0.000000 43 H 10.429067 7.498145 0.000000 44 H 5.515671 4.167306 9.335136 0.000000 45 H 11.601650 9.297611 2.271439 10.387116 0.000000 46 H 8.400223 7.998426 4.771061 7.636330 4.294261 47 H 13.148889 11.253831 4.707476 11.655086 2.462725 48 H 10.447395 10.229824 6.321808 9.306369 4.958720 46 47 48 46 H 0.000000 47 H 4.958864 0.000000 48 H 2.486589 4.300143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893476 0.0618530 0.0598903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96926 -25.28789 -25.27459 -19.64760 -14.86475 Alpha occ. eigenvalues -- -14.80405 -14.77384 -14.77117 -14.76386 -10.65598 Alpha occ. eigenvalues -- -10.65143 -10.63817 -10.62935 -10.62778 -10.60882 Alpha occ. eigenvalues -- -10.60817 -10.60135 -10.60002 -10.59766 -10.59288 Alpha occ. eigenvalues -- -10.58524 -10.58129 -10.57903 -10.57771 -10.57525 Alpha occ. eigenvalues -- -10.57342 -10.57174 -10.57163 -10.56676 -10.56553 Alpha occ. eigenvalues -- -10.54162 -8.31553 -6.23523 -6.23302 -6.23119 Alpha occ. eigenvalues -- -1.38436 -1.37521 -1.21520 -1.16357 -1.08996 Alpha occ. eigenvalues -- -1.02479 -1.02218 -0.98860 -0.98511 -0.96050 Alpha occ. eigenvalues -- -0.93033 -0.90653 -0.89899 -0.87239 -0.86628 Alpha occ. eigenvalues -- -0.86432 -0.84377 -0.82314 -0.76612 -0.74440 Alpha occ. eigenvalues -- -0.73120 -0.72714 -0.72465 -0.71402 -0.69284 Alpha occ. eigenvalues -- -0.68589 -0.67060 -0.65560 -0.63899 -0.63006 Alpha occ. eigenvalues -- -0.62446 -0.61785 -0.60704 -0.59631 -0.58153 Alpha occ. eigenvalues -- -0.57725 -0.57253 -0.56668 -0.55575 -0.54700 Alpha occ. eigenvalues -- -0.54095 -0.53779 -0.52864 -0.52414 -0.51389 Alpha occ. eigenvalues -- -0.51098 -0.50838 -0.50474 -0.50132 -0.49399 Alpha occ. eigenvalues -- -0.48487 -0.47534 -0.47170 -0.46888 -0.46171 Alpha occ. eigenvalues -- -0.44961 -0.44631 -0.43997 -0.43404 -0.43156 Alpha occ. eigenvalues -- -0.42961 -0.42856 -0.42232 -0.41917 -0.41322 Alpha occ. eigenvalues -- -0.40040 -0.39701 -0.37346 -0.36419 -0.35708 Alpha occ. eigenvalues -- -0.35473 -0.34310 -0.34132 -0.33330 -0.32609 Alpha occ. eigenvalues -- -0.32006 -0.30559 -0.28001 Alpha virt. eigenvalues -- -0.03334 0.00374 0.01439 0.01859 0.02717 Alpha virt. eigenvalues -- 0.03923 0.04719 0.07967 0.08075 0.08812 Alpha virt. eigenvalues -- 0.12024 0.12558 0.13361 0.14318 0.15119 Alpha virt. eigenvalues -- 0.15605 0.16035 0.16874 0.17551 0.18292 Alpha virt. eigenvalues -- 0.18595 0.18972 0.19040 0.19600 0.20343 Alpha virt. eigenvalues -- 0.20942 0.21011 0.21343 0.22280 0.22804 Alpha virt. eigenvalues -- 0.22968 0.23388 0.24345 0.24583 0.24939 Alpha virt. eigenvalues -- 0.25491 0.25891 0.26328 0.27254 0.28682 Alpha virt. eigenvalues -- 0.29188 0.29406 0.29793 0.30871 0.31401 Alpha virt. eigenvalues -- 0.32822 0.33522 0.33815 0.34444 0.36140 Alpha virt. eigenvalues -- 0.36777 0.37094 0.38151 0.39300 0.40770 Alpha virt. eigenvalues -- 0.41480 0.41965 0.42739 0.44391 0.44555 Alpha virt. eigenvalues -- 0.47541 0.47766 0.48549 0.49527 0.52403 Alpha virt. eigenvalues -- 0.52816 0.53971 0.54171 0.54863 0.55808 Alpha virt. eigenvalues -- 0.55901 0.56131 0.56655 0.57208 0.57992 Alpha virt. eigenvalues -- 0.58219 0.58852 0.59104 0.59310 0.60323 Alpha virt. eigenvalues -- 0.60536 0.61506 0.61833 0.62412 0.62508 Alpha virt. eigenvalues -- 0.62766 0.63152 0.63738 0.63937 0.64431 Alpha virt. eigenvalues -- 0.65464 0.65639 0.66255 0.66482 0.67468 Alpha virt. eigenvalues -- 0.67885 0.69255 0.69704 0.70188 0.70310 Alpha virt. eigenvalues -- 0.70460 0.70738 0.71138 0.71508 0.72430 Alpha virt. eigenvalues -- 0.73164 0.74579 0.75347 0.76382 0.76969 Alpha virt. eigenvalues -- 0.77500 0.78060 0.78848 0.79534 0.80504 Alpha virt. eigenvalues -- 0.81122 0.81898 0.82680 0.82954 0.83194 Alpha virt. eigenvalues -- 0.83467 0.84061 0.84218 0.84977 0.85541 Alpha virt. eigenvalues -- 0.86415 0.87067 0.87353 0.87791 0.88150 Alpha virt. eigenvalues -- 0.88739 0.88970 0.89350 0.90165 0.90721 Alpha virt. eigenvalues -- 0.91297 0.91451 0.92384 0.92426 0.92761 Alpha virt. eigenvalues -- 0.93402 0.93841 0.94761 0.95020 0.95412 Alpha virt. eigenvalues -- 0.96466 0.97787 0.97968 0.99044 0.99724 Alpha virt. eigenvalues -- 0.99966 1.00819 1.01952 1.02379 1.03244 Alpha virt. eigenvalues -- 1.03802 1.04196 1.04866 1.05835 1.06696 Alpha virt. eigenvalues -- 1.07922 1.08564 1.09029 1.10832 1.12646 Alpha virt. eigenvalues -- 1.14070 1.15355 1.16484 1.17166 1.18436 Alpha virt. eigenvalues -- 1.19076 1.19832 1.20769 1.21062 1.21563 Alpha virt. eigenvalues -- 1.22993 1.23831 1.25349 1.27053 1.27245 Alpha virt. eigenvalues -- 1.27836 1.28638 1.29035 1.29885 1.31441 Alpha virt. eigenvalues -- 1.32011 1.32609 1.34256 1.35347 1.36716 Alpha virt. eigenvalues -- 1.37038 1.37785 1.38898 1.39549 1.40990 Alpha virt. eigenvalues -- 1.41564 1.42060 1.42280 1.42919 1.43292 Alpha virt. eigenvalues -- 1.43619 1.43706 1.44178 1.45030 1.45738 Alpha virt. eigenvalues -- 1.47716 1.48180 1.48741 1.49202 1.49298 Alpha virt. eigenvalues -- 1.50242 1.51546 1.52425 1.53838 1.54482 Alpha virt. eigenvalues -- 1.55745 1.56778 1.57144 1.57776 1.58759 Alpha virt. eigenvalues -- 1.61096 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-0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000145 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.469618 -0.000000 0.001577 -0.000008 -0.000000 0.000000 44 H -0.000000 0.498655 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001577 -0.000000 0.543047 -0.000126 -0.004042 0.000015 46 H -0.000008 -0.000000 -0.000126 0.520056 0.000014 -0.003986 47 H -0.000000 -0.000000 -0.004042 0.000014 0.519692 -0.000125 48 H 0.000000 0.000000 0.000015 -0.003986 -0.000125 0.519970 Mulliken charges: 1 1 S 0.288431 2 F -0.305516 3 F -0.303083 4 O -0.597000 5 N -0.297788 6 N -0.461317 7 N -0.326967 8 N -0.512406 9 N -0.508445 10 C 0.234187 11 C -0.127509 12 C -0.086653 13 C 0.000754 14 C -0.347446 15 C 0.040842 16 C 0.314835 17 C -0.148552 18 C 0.239074 19 C -0.220379 20 C -0.176403 21 C 0.271696 22 C -0.381290 23 C 0.350989 24 C 0.064522 25 C 0.214981 26 C -0.152877 27 C -0.145708 28 C -0.111967 29 C -0.106346 30 C 0.043103 31 C 0.255916 32 H 0.143843 33 H 0.185425 34 H 0.168705 35 H 0.156160 36 H 0.131783 37 H 0.136129 38 H 0.359560 39 H 0.161164 40 H 0.176578 41 H 0.163049 42 H 0.194131 43 H 0.196424 44 H 0.171858 45 H 0.149706 46 H 0.166402 47 H 0.168703 48 H 0.168704 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288431 2 F -0.305516 3 F -0.303083 4 O -0.237439 5 N -0.297788 6 N -0.461317 7 N -0.326967 8 N -0.512406 9 N -0.508445 10 C 0.234187 11 C 0.016334 12 C 0.267477 13 C 0.000754 14 C 0.076625 15 C 0.040842 16 C 0.314835 17 C 0.012612 18 C 0.239074 19 C -0.043802 20 C -0.013354 21 C 0.465827 22 C -0.184866 23 C 0.350989 24 C 0.064522 25 C 0.386838 26 C -0.003171 27 C 0.020694 28 C 0.056736 29 C 0.062358 30 C 0.043103 31 C 0.255916 Electronic spatial extent (au): = 17369.4516 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5952 Y= -2.9541 Z= 4.7912 Tot= 7.2662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.9235 YY= -190.2987 ZZ= -166.5673 XY= -2.1187 XZ= 26.0223 YZ= -6.4928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6604 YY= 11.9645 ZZ= 35.6959 XY= -2.1187 XZ= 26.0223 YZ= -6.4928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -564.5207 YYY= 18.9538 ZZZ= -40.6310 XYY= 11.7225 XXY= -127.5260 XXZ= 216.6269 XZZ= -29.1058 YZZ= 14.5201 YYZ= -37.4719 XYZ= 22.3441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25606.1760 YYYY= -2683.2325 ZZZZ= -1988.8588 XXXY= -330.1861 XXXZ= 1684.5809 YYYX= 474.2957 YYYZ= 26.4095 ZZZX= 84.2252 ZZZY= 115.3893 XXYY= -3842.5231 XXZZ= -3448.0719 YYZZ= -790.7493 XXYZ= 20.5285 YYXZ= 68.6177 ZZXY= 20.9404 N-N= 3.108446809219D+03 E-N=-1.041701506174D+04 KE= 1.782443403294D+03 "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 15 02:31:21 2023. Job cpu time: 2 days 2 hours 50 minutes 35.4 seconds. Elapsed time: 0 days 12 hours 43 minutes 37.0 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1